PARATEC RELEASE 5.1.11b1          Date: 2002/07/23 18:02:58 $     
   maintained by David Raczkowski dbraczkowski@lbl.gov  (510) 495-2990     

               RUN Sun Jan 12 12:52:58 2003 ON  256 PROCESSORS

 Lattice information
 -------------------

 atomic positions relative to lattice vectors:

 Si #   1:   -0.020833333333   -0.020833333333   -0.020833333333     0.20
 Si #   2:   -0.020833333333   -0.020833333333    0.145833333333     0.20
 Si #   3:   -0.020833333333   -0.020833333333    0.312500000000     0.20
 Si #   4:   -0.020833333333   -0.020833333333    0.479166666667     0.20
 Si #   5:   -0.020833333333   -0.020833333333    0.645833333333     0.20
 Si #   6:   -0.020833333333   -0.020833333333    0.812500000000     0.20
 Si #   7:   -0.020833333333    0.145833333333   -0.020833333333     0.20
 Si #   8:   -0.020833333333    0.145833333333    0.145833333333     0.20
 Si #   9:   -0.020833333333    0.145833333333    0.312500000000     0.20
 Si #  10:   -0.020833333333    0.145833333333    0.479166666667     0.20
 Si #  11:   -0.020833333333    0.145833333333    0.645833333333     0.20
 Si #  12:   -0.020833333333    0.145833333333    0.812500000000     0.20
 Si #  13:   -0.020833333333    0.312500000000   -0.020833333333     0.20
 Si #  14:   -0.020833333333    0.312500000000    0.145833333333     0.20
 Si #  15:   -0.020833333333    0.312500000000    0.312500000000     0.20
 Si #  16:   -0.020833333333    0.312500000000    0.479166666667     0.20
 Si #  17:   -0.020833333333    0.312500000000    0.645833333333     0.20
 Si #  18:   -0.020833333333    0.312500000000    0.812500000000     0.20
 Si #  19:   -0.020833333333    0.479166666667   -0.020833333333     0.20
 Si #  20:   -0.020833333333    0.479166666667    0.145833333333     0.20
 Si #  21:   -0.020833333333    0.479166666667    0.312500000000     0.20
 Si #  22:   -0.020833333333    0.479166666667    0.479166666667     0.20
 Si #  23:   -0.020833333333    0.479166666667    0.645833333333     0.20
 Si #  24:   -0.020833333333    0.479166666667    0.812500000000     0.20
 Si #  25:   -0.020833333333    0.645833333333   -0.020833333333     0.20
 Si #  26:   -0.020833333333    0.645833333333    0.145833333333     0.20
 Si #  27:   -0.020833333333    0.645833333333    0.312500000000     0.20
 Si #  28:   -0.020833333333    0.645833333333    0.479166666667     0.20
 Si #  29:   -0.020833333333    0.645833333333    0.645833333333     0.20
 Si #  30:   -0.020833333333    0.645833333333    0.812500000000     0.20
 Si #  31:   -0.020833333333    0.812500000000   -0.020833333333     0.20
 Si #  32:   -0.020833333333    0.812500000000    0.145833333333     0.20
 Si #  33:   -0.020833333333    0.812500000000    0.312500000000     0.20
 Si #  34:   -0.020833333333    0.812500000000    0.479166666667     0.20
 Si #  35:   -0.020833333333    0.812500000000    0.645833333333     0.20
 Si #  36:   -0.020833333333    0.812500000000    0.812500000000     0.20
 Si #  37:    0.145833333333   -0.020833333333   -0.020833333333     0.20
 Si #  38:    0.145833333333   -0.020833333333    0.145833333333     0.20
 Si #  39:    0.145833333333   -0.020833333333    0.312500000000     0.20
 Si #  40:    0.145833333333   -0.020833333333    0.479166666667     0.20
 Si #  41:    0.145833333333   -0.020833333333    0.645833333333     0.20
 Si #  42:    0.145833333333   -0.020833333333    0.812500000000     0.20
 Si #  43:    0.145833333333    0.145833333333   -0.020833333333     0.20
 Si #  44:    0.145833333333    0.145833333333    0.145833333333     0.20
 Si #  45:    0.145833333333    0.145833333333    0.312500000000     0.20
 Si #  46:    0.145833333333    0.145833333333    0.479166666667     0.20
 Si #  47:    0.145833333333    0.145833333333    0.645833333333     0.20
 Si #  48:    0.145833333333    0.145833333333    0.812500000000     0.20
 Si #  49:    0.145833333333    0.312500000000   -0.020833333333     0.20
 Si #  50:    0.145833333333    0.312500000000    0.145833333333     0.20
 Si #  51:    0.145833333333    0.312500000000    0.312500000000     0.20
 Si #  52:    0.145833333333    0.312500000000    0.479166666667     0.20
 Si #  53:    0.145833333333    0.312500000000    0.645833333333     0.20
 Si #  54:    0.145833333333    0.312500000000    0.812500000000     0.20
 Si #  55:    0.145833333333    0.479166666667   -0.020833333333     0.20
 Si #  56:    0.145833333333    0.479166666667    0.145833333333     0.20
 Si #  57:    0.145833333333    0.479166666667    0.312500000000     0.20
 Si #  58:    0.145833333333    0.479166666667    0.479166666667     0.20
 Si #  59:    0.145833333333    0.479166666667    0.645833333333     0.20
 Si #  60:    0.145833333333    0.479166666667    0.812500000000     0.20
 Si #  61:    0.145833333333    0.645833333333   -0.020833333333     0.20
 Si #  62:    0.145833333333    0.645833333333    0.145833333333     0.20
 Si #  63:    0.145833333333    0.645833333333    0.312500000000     0.20
 Si #  64:    0.145833333333    0.645833333333    0.479166666667     0.20
 Si #  65:    0.145833333333    0.645833333333    0.645833333333     0.20
 Si #  66:    0.145833333333    0.645833333333    0.812500000000     0.20
 Si #  67:    0.145833333333    0.812500000000   -0.020833333333     0.20
 Si #  68:    0.145833333333    0.812500000000    0.145833333333     0.20
 Si #  69:    0.145833333333    0.812500000000    0.312500000000     0.20
 Si #  70:    0.145833333333    0.812500000000    0.479166666667     0.20
 Si #  71:    0.145833333333    0.812500000000    0.645833333333     0.20
 Si #  72:    0.145833333333    0.812500000000    0.812500000000     0.20
 Si #  73:    0.312500000000   -0.020833333333   -0.020833333333     0.20
 Si #  74:    0.312500000000   -0.020833333333    0.145833333333     0.20
 Si #  75:    0.312500000000   -0.020833333333    0.312500000000     0.20
 Si #  76:    0.312500000000   -0.020833333333    0.479166666667     0.20
 Si #  77:    0.312500000000   -0.020833333333    0.645833333333     0.20
 Si #  78:    0.312500000000   -0.020833333333    0.812500000000     0.20
 Si #  79:    0.312500000000    0.145833333333   -0.020833333333     0.20
 Si #  80:    0.312500000000    0.145833333333    0.145833333333     0.20
 Si #  81:    0.312500000000    0.145833333333    0.312500000000     0.20
 Si #  82:    0.312500000000    0.145833333333    0.479166666667     0.20
 Si #  83:    0.312500000000    0.145833333333    0.645833333333     0.20
 Si #  84:    0.312500000000    0.145833333333    0.812500000000     0.20
 Si #  85:    0.312500000000    0.312500000000   -0.020833333333     0.20
 Si #  86:    0.312500000000    0.312500000000    0.145833333333     0.20
 Si #  87:    0.312500000000    0.312500000000    0.312500000000     0.20
 Si #  88:    0.312500000000    0.312500000000    0.479166666667     0.20
 Si #  89:    0.312500000000    0.312500000000    0.645833333333     0.20
 Si #  90:    0.312500000000    0.312500000000    0.812500000000     0.20
 Si #  91:    0.312500000000    0.479166666667   -0.020833333333     0.20
 Si #  92:    0.312500000000    0.479166666667    0.145833333333     0.20
 Si #  93:    0.312500000000    0.479166666667    0.312500000000     0.20
 Si #  94:    0.312500000000    0.479166666667    0.479166666667     0.20
 Si #  95:    0.312500000000    0.479166666667    0.645833333333     0.20
 Si #  96:    0.312500000000    0.479166666667    0.812500000000     0.20
 Si #  97:    0.312500000000    0.645833333333   -0.020833333333     0.20
 Si #  98:    0.312500000000    0.645833333333    0.145833333333     0.20
 Si #  99:    0.312500000000    0.645833333333    0.312500000000     0.20
 Si # 100:    0.312500000000    0.645833333333    0.479166666667     0.20
 Si # 101:    0.312500000000    0.645833333333    0.645833333333     0.20
 Si # 102:    0.312500000000    0.645833333333    0.812500000000     0.20
 Si # 103:    0.312500000000    0.812500000000   -0.020833333333     0.20
 Si # 104:    0.312500000000    0.812500000000    0.145833333333     0.20
 Si # 105:    0.312500000000    0.812500000000    0.312500000000     0.20
 Si # 106:    0.312500000000    0.812500000000    0.479166666667     0.20
 Si # 107:    0.312500000000    0.812500000000    0.645833333333     0.20
 Si # 108:    0.312500000000    0.812500000000    0.812500000000     0.20
 Si # 109:    0.479166666667   -0.020833333333   -0.020833333333     0.20
 Si # 110:    0.479166666667   -0.020833333333    0.145833333333     0.20
 Si # 111:    0.479166666667   -0.020833333333    0.312500000000     0.20
 Si # 112:    0.479166666667   -0.020833333333    0.479166666667     0.20
 Si # 113:    0.479166666667   -0.020833333333    0.645833333333     0.20
 Si # 114:    0.479166666667   -0.020833333333    0.812500000000     0.20
 Si # 115:    0.479166666667    0.145833333333   -0.020833333333     0.20
 Si # 116:    0.479166666667    0.145833333333    0.145833333333     0.20
 Si # 117:    0.479166666667    0.145833333333    0.312500000000     0.20
 Si # 118:    0.479166666667    0.145833333333    0.479166666667     0.20
 Si # 119:    0.479166666667    0.145833333333    0.645833333333     0.20
 Si # 120:    0.479166666667    0.145833333333    0.812500000000     0.20
 Si # 121:    0.479166666667    0.312500000000   -0.020833333333     0.20
 Si # 122:    0.479166666667    0.312500000000    0.145833333333     0.20
 Si # 123:    0.479166666667    0.312500000000    0.312500000000     0.20
 Si # 124:    0.479166666667    0.312500000000    0.479166666667     0.20
 Si # 125:    0.479166666667    0.312500000000    0.645833333333     0.20
 Si # 126:    0.479166666667    0.312500000000    0.812500000000     0.20
 Si # 127:    0.479166666667    0.479166666667   -0.020833333333     0.20
 Si # 128:    0.479166666667    0.479166666667    0.145833333333     0.20
 Si # 129:    0.479166666667    0.479166666667    0.312500000000     0.20
 Si # 130:    0.479166666667    0.479166666667    0.479166666667     0.20
 Si # 131:    0.479166666667    0.479166666667    0.645833333333     0.20
 Si # 132:    0.479166666667    0.479166666667    0.812500000000     0.20
 Si # 133:    0.479166666667    0.645833333333   -0.020833333333     0.20
 Si # 134:    0.479166666667    0.645833333333    0.145833333333     0.20
 Si # 135:    0.479166666667    0.645833333333    0.312500000000     0.20
 Si # 136:    0.479166666667    0.645833333333    0.479166666667     0.20
 Si # 137:    0.479166666667    0.645833333333    0.645833333333     0.20
 Si # 138:    0.479166666667    0.645833333333    0.812500000000     0.20
 Si # 139:    0.479166666667    0.812500000000   -0.020833333333     0.20
 Si # 140:    0.479166666667    0.812500000000    0.145833333333     0.20
 Si # 141:    0.479166666667    0.812500000000    0.312500000000     0.20
 Si # 142:    0.479166666667    0.812500000000    0.479166666667     0.20
 Si # 143:    0.479166666667    0.812500000000    0.645833333333     0.20
 Si # 144:    0.479166666667    0.812500000000    0.812500000000     0.20
 Si # 145:    0.645833333333   -0.020833333333   -0.020833333333     0.20
 Si # 146:    0.645833333333   -0.020833333333    0.145833333333     0.20
 Si # 147:    0.645833333333   -0.020833333333    0.312500000000     0.20
 Si # 148:    0.645833333333   -0.020833333333    0.479166666667     0.20
 Si # 149:    0.645833333333   -0.020833333333    0.645833333333     0.20
 Si # 150:    0.645833333333   -0.020833333333    0.812500000000     0.20
 Si # 151:    0.645833333333    0.145833333333   -0.020833333333     0.20
 Si # 152:    0.645833333333    0.145833333333    0.145833333333     0.20
 Si # 153:    0.645833333333    0.145833333333    0.312500000000     0.20
 Si # 154:    0.645833333333    0.145833333333    0.479166666667     0.20
 Si # 155:    0.645833333333    0.145833333333    0.645833333333     0.20
 Si # 156:    0.645833333333    0.145833333333    0.812500000000     0.20
 Si # 157:    0.645833333333    0.312500000000   -0.020833333333     0.20
 Si # 158:    0.645833333333    0.312500000000    0.145833333333     0.20
 Si # 159:    0.645833333333    0.312500000000    0.312500000000     0.20
 Si # 160:    0.645833333333    0.312500000000    0.479166666667     0.20
 Si # 161:    0.645833333333    0.312500000000    0.645833333333     0.20
 Si # 162:    0.645833333333    0.312500000000    0.812500000000     0.20
 Si # 163:    0.645833333333    0.479166666667   -0.020833333333     0.20
 Si # 164:    0.645833333333    0.479166666667    0.145833333333     0.20
 Si # 165:    0.645833333333    0.479166666667    0.312500000000     0.20
 Si # 166:    0.645833333333    0.479166666667    0.479166666667     0.20
 Si # 167:    0.645833333333    0.479166666667    0.645833333333     0.20
 Si # 168:    0.645833333333    0.479166666667    0.812500000000     0.20
 Si # 169:    0.645833333333    0.645833333333   -0.020833333333     0.20
 Si # 170:    0.645833333333    0.645833333333    0.145833333333     0.20
 Si # 171:    0.645833333333    0.645833333333    0.312500000000     0.20
 Si # 172:    0.645833333333    0.645833333333    0.479166666667     0.20
 Si # 173:    0.645833333333    0.645833333333    0.645833333333     0.20
 Si # 174:    0.645833333333    0.645833333333    0.812500000000     0.20
 Si # 175:    0.645833333333    0.812500000000   -0.020833333333     0.20
 Si # 176:    0.645833333333    0.812500000000    0.145833333333     0.20
 Si # 177:    0.645833333333    0.812500000000    0.312500000000     0.20
 Si # 178:    0.645833333333    0.812500000000    0.479166666667     0.20
 Si # 179:    0.645833333333    0.812500000000    0.645833333333     0.20
 Si # 180:    0.645833333333    0.812500000000    0.812500000000     0.20
 Si # 181:    0.812500000000   -0.020833333333   -0.020833333333     0.20
 Si # 182:    0.812500000000   -0.020833333333    0.145833333333     0.20
 Si # 183:    0.812500000000   -0.020833333333    0.312500000000     0.20
 Si # 184:    0.812500000000   -0.020833333333    0.479166666667     0.20
 Si # 185:    0.812500000000   -0.020833333333    0.645833333333     0.20
 Si # 186:    0.812500000000   -0.020833333333    0.812500000000     0.20
 Si # 187:    0.812500000000    0.145833333333   -0.020833333333     0.20
 Si # 188:    0.812500000000    0.145833333333    0.145833333333     0.20
 Si # 189:    0.812500000000    0.145833333333    0.312500000000     0.20
 Si # 190:    0.812500000000    0.145833333333    0.479166666667     0.20
 Si # 191:    0.812500000000    0.145833333333    0.645833333333     0.20
 Si # 192:    0.812500000000    0.145833333333    0.812500000000     0.20
 Si # 193:    0.812500000000    0.312500000000   -0.020833333333     0.20
 Si # 194:    0.812500000000    0.312500000000    0.145833333333     0.20
 Si # 195:    0.812500000000    0.312500000000    0.312500000000     0.20
 Si # 196:    0.812500000000    0.312500000000    0.479166666667     0.20
 Si # 197:    0.812500000000    0.312500000000    0.645833333333     0.20
 Si # 198:    0.812500000000    0.312500000000    0.812500000000     0.20
 Si # 199:    0.812500000000    0.479166666667   -0.020833333333     0.20
 Si # 200:    0.812500000000    0.479166666667    0.145833333333     0.20
 Si # 201:    0.812500000000    0.479166666667    0.312500000000     0.20
 Si # 202:    0.812500000000    0.479166666667    0.479166666667     0.20
 Si # 203:    0.812500000000    0.479166666667    0.645833333333     0.20
 Si # 204:    0.812500000000    0.479166666667    0.812500000000     0.20
 Si # 205:    0.812500000000    0.645833333333   -0.020833333333     0.20
 Si # 206:    0.812500000000    0.645833333333    0.145833333333     0.20
 Si # 207:    0.812500000000    0.645833333333    0.312500000000     0.20
 Si # 208:    0.812500000000    0.645833333333    0.479166666667     0.20
 Si # 209:    0.812500000000    0.645833333333    0.645833333333     0.20
 Si # 210:    0.812500000000    0.645833333333    0.812500000000     0.20
 Si # 211:    0.812500000000    0.812500000000   -0.020833333333     0.20
 Si # 212:    0.812500000000    0.812500000000    0.145833333333     0.20
 Si # 213:    0.812500000000    0.812500000000    0.312500000000     0.20
 Si # 214:    0.812500000000    0.812500000000    0.479166666667     0.20
 Si # 215:    0.812500000000    0.812500000000    0.645833333333     0.20
 Si # 216:    0.812500000000    0.812500000000    0.812500000000     0.20
 Si # 217:    0.020833333333    0.020833333333    0.020833333333     0.20
 Si # 218:    0.020833333333    0.020833333333    0.187500000000     0.20
 Si # 219:    0.020833333333    0.020833333333    0.354166666667     0.20
 Si # 220:    0.020833333333    0.020833333333    0.520833333333     0.20
 Si # 221:    0.020833333333    0.020833333333    0.687500000000     0.20
 Si # 222:    0.020833333333    0.020833333333    0.854166666667     0.20
 Si # 223:    0.020833333333    0.187500000000    0.020833333333     0.20
 Si # 224:    0.020833333333    0.187500000000    0.187500000000     0.20
 Si # 225:    0.020833333333    0.187500000000    0.354166666667     0.20
 Si # 226:    0.020833333333    0.187500000000    0.520833333333     0.20
 Si # 227:    0.020833333333    0.187500000000    0.687500000000     0.20
 Si # 228:    0.020833333333    0.187500000000    0.854166666667     0.20
 Si # 229:    0.020833333333    0.354166666667    0.020833333333     0.20
 Si # 230:    0.020833333333    0.354166666667    0.187500000000     0.20
 Si # 231:    0.020833333333    0.354166666667    0.354166666667     0.20
 Si # 232:    0.020833333333    0.354166666667    0.520833333333     0.20
 Si # 233:    0.020833333333    0.354166666667    0.687500000000     0.20
 Si # 234:    0.020833333333    0.354166666667    0.854166666667     0.20
 Si # 235:    0.020833333333    0.520833333333    0.020833333333     0.20
 Si # 236:    0.020833333333    0.520833333333    0.187500000000     0.20
 Si # 237:    0.020833333333    0.520833333333    0.354166666667     0.20
 Si # 238:    0.020833333333    0.520833333333    0.520833333333     0.20
 Si # 239:    0.020833333333    0.520833333333    0.687500000000     0.20
 Si # 240:    0.020833333333    0.520833333333    0.854166666667     0.20
 Si # 241:    0.020833333333    0.687500000000    0.020833333333     0.20
 Si # 242:    0.020833333333    0.687500000000    0.187500000000     0.20
 Si # 243:    0.020833333333    0.687500000000    0.354166666667     0.20
 Si # 244:    0.020833333333    0.687500000000    0.520833333333     0.20
 Si # 245:    0.020833333333    0.687500000000    0.687500000000     0.20
 Si # 246:    0.020833333333    0.687500000000    0.854166666667     0.20
 Si # 247:    0.020833333333    0.854166666667    0.020833333333     0.20
 Si # 248:    0.020833333333    0.854166666667    0.187500000000     0.20
 Si # 249:    0.020833333333    0.854166666667    0.354166666667     0.20
 Si # 250:    0.020833333333    0.854166666667    0.520833333333     0.20
 Si # 251:    0.020833333333    0.854166666667    0.687500000000     0.20
 Si # 252:    0.020833333333    0.854166666667    0.854166666667     0.20
 Si # 253:    0.187500000000    0.020833333333    0.020833333333     0.20
 Si # 254:    0.187500000000    0.020833333333    0.187500000000     0.20
 Si # 255:    0.187500000000    0.020833333333    0.354166666667     0.20
 Si # 256:    0.187500000000    0.020833333333    0.520833333333     0.20
 Si # 257:    0.187500000000    0.020833333333    0.687500000000     0.20
 Si # 258:    0.187500000000    0.020833333333    0.854166666667     0.20
 Si # 259:    0.187500000000    0.187500000000    0.020833333333     0.20
 Si # 260:    0.187500000000    0.187500000000    0.187500000000     0.20
 Si # 261:    0.187500000000    0.187500000000    0.354166666667     0.20
 Si # 262:    0.187500000000    0.187500000000    0.520833333333     0.20
 Si # 263:    0.187500000000    0.187500000000    0.687500000000     0.20
 Si # 264:    0.187500000000    0.187500000000    0.854166666667     0.20
 Si # 265:    0.187500000000    0.354166666667    0.020833333333     0.20
 Si # 266:    0.187500000000    0.354166666667    0.187500000000     0.20
 Si # 267:    0.187500000000    0.354166666667    0.354166666667     0.20
 Si # 268:    0.187500000000    0.354166666667    0.520833333333     0.20
 Si # 269:    0.187500000000    0.354166666667    0.687500000000     0.20
 Si # 270:    0.187500000000    0.354166666667    0.854166666667     0.20
 Si # 271:    0.187500000000    0.520833333333    0.020833333333     0.20
 Si # 272:    0.187500000000    0.520833333333    0.187500000000     0.20
 Si # 273:    0.187500000000    0.520833333333    0.354166666667     0.20
 Si # 274:    0.187500000000    0.520833333333    0.520833333333     0.20
 Si # 275:    0.187500000000    0.520833333333    0.687500000000     0.20
 Si # 276:    0.187500000000    0.520833333333    0.854166666667     0.20
 Si # 277:    0.187500000000    0.687500000000    0.020833333333     0.20
 Si # 278:    0.187500000000    0.687500000000    0.187500000000     0.20
 Si # 279:    0.187500000000    0.687500000000    0.354166666667     0.20
 Si # 280:    0.187500000000    0.687500000000    0.520833333333     0.20
 Si # 281:    0.187500000000    0.687500000000    0.687500000000     0.20
 Si # 282:    0.187500000000    0.687500000000    0.854166666667     0.20
 Si # 283:    0.187500000000    0.854166666667    0.020833333333     0.20
 Si # 284:    0.187500000000    0.854166666667    0.187500000000     0.20
 Si # 285:    0.187500000000    0.854166666667    0.354166666667     0.20
 Si # 286:    0.187500000000    0.854166666667    0.520833333333     0.20
 Si # 287:    0.187500000000    0.854166666667    0.687500000000     0.20
 Si # 288:    0.187500000000    0.854166666667    0.854166666667     0.20
 Si # 289:    0.354166666667    0.020833333333    0.020833333333     0.20
 Si # 290:    0.354166666667    0.020833333333    0.187500000000     0.20
 Si # 291:    0.354166666667    0.020833333333    0.354166666667     0.20
 Si # 292:    0.354166666667    0.020833333333    0.520833333333     0.20
 Si # 293:    0.354166666667    0.020833333333    0.687500000000     0.20
 Si # 294:    0.354166666667    0.020833333333    0.854166666667     0.20
 Si # 295:    0.354166666667    0.187500000000    0.020833333333     0.20
 Si # 296:    0.354166666667    0.187500000000    0.187500000000     0.20
 Si # 297:    0.354166666667    0.187500000000    0.354166666667     0.20
 Si # 298:    0.354166666667    0.187500000000    0.520833333333     0.20
 Si # 299:    0.354166666667    0.187500000000    0.687500000000     0.20
 Si # 300:    0.354166666667    0.187500000000    0.854166666667     0.20
 Si # 301:    0.354166666667    0.354166666667    0.020833333333     0.20
 Si # 302:    0.354166666667    0.354166666667    0.187500000000     0.20
 Si # 303:    0.354166666667    0.354166666667    0.354166666667     0.20
 Si # 304:    0.354166666667    0.354166666667    0.520833333333     0.20
 Si # 305:    0.354166666667    0.354166666667    0.687500000000     0.20
 Si # 306:    0.354166666667    0.354166666667    0.854166666667     0.20
 Si # 307:    0.354166666667    0.520833333333    0.020833333333     0.20
 Si # 308:    0.354166666667    0.520833333333    0.187500000000     0.20
 Si # 309:    0.354166666667    0.520833333333    0.354166666667     0.20
 Si # 310:    0.354166666667    0.520833333333    0.520833333333     0.20
 Si # 311:    0.354166666667    0.520833333333    0.687500000000     0.20
 Si # 312:    0.354166666667    0.520833333333    0.854166666667     0.20
 Si # 313:    0.354166666667    0.687500000000    0.020833333333     0.20
 Si # 314:    0.354166666667    0.687500000000    0.187500000000     0.20
 Si # 315:    0.354166666667    0.687500000000    0.354166666667     0.20
 Si # 316:    0.354166666667    0.687500000000    0.520833333333     0.20
 Si # 317:    0.354166666667    0.687500000000    0.687500000000     0.20
 Si # 318:    0.354166666667    0.687500000000    0.854166666667     0.20
 Si # 319:    0.354166666667    0.854166666667    0.020833333333     0.20
 Si # 320:    0.354166666667    0.854166666667    0.187500000000     0.20
 Si # 321:    0.354166666667    0.854166666667    0.354166666667     0.20
 Si # 322:    0.354166666667    0.854166666667    0.520833333333     0.20
 Si # 323:    0.354166666667    0.854166666667    0.687500000000     0.20
 Si # 324:    0.354166666667    0.854166666667    0.854166666667     0.20
 Si # 325:    0.520833333333    0.020833333333    0.020833333333     0.20
 Si # 326:    0.520833333333    0.020833333333    0.187500000000     0.20
 Si # 327:    0.520833333333    0.020833333333    0.354166666667     0.20
 Si # 328:    0.520833333333    0.020833333333    0.520833333333     0.20
 Si # 329:    0.520833333333    0.020833333333    0.687500000000     0.20
 Si # 330:    0.520833333333    0.020833333333    0.854166666667     0.20
 Si # 331:    0.520833333333    0.187500000000    0.020833333333     0.20
 Si # 332:    0.520833333333    0.187500000000    0.187500000000     0.20
 Si # 333:    0.520833333333    0.187500000000    0.354166666667     0.20
 Si # 334:    0.520833333333    0.187500000000    0.520833333333     0.20
 Si # 335:    0.520833333333    0.187500000000    0.687500000000     0.20
 Si # 336:    0.520833333333    0.187500000000    0.854166666667     0.20
 Si # 337:    0.520833333333    0.354166666667    0.020833333333     0.20
 Si # 338:    0.520833333333    0.354166666667    0.187500000000     0.20
 Si # 339:    0.520833333333    0.354166666667    0.354166666667     0.20
 Si # 340:    0.520833333333    0.354166666667    0.520833333333     0.20
 Si # 341:    0.520833333333    0.354166666667    0.687500000000     0.20
 Si # 342:    0.520833333333    0.354166666667    0.854166666667     0.20
 Si # 343:    0.520833333333    0.520833333333    0.020833333333     0.20
 Si # 344:    0.520833333333    0.520833333333    0.187500000000     0.20
 Si # 345:    0.520833333333    0.520833333333    0.354166666667     0.20
 Si # 346:    0.520833333333    0.520833333333    0.520833333333     0.20
 Si # 347:    0.520833333333    0.520833333333    0.687500000000     0.20
 Si # 348:    0.520833333333    0.520833333333    0.854166666667     0.20
 Si # 349:    0.520833333333    0.687500000000    0.020833333333     0.20
 Si # 350:    0.520833333333    0.687500000000    0.187500000000     0.20
 Si # 351:    0.520833333333    0.687500000000    0.354166666667     0.20
 Si # 352:    0.520833333333    0.687500000000    0.520833333333     0.20
 Si # 353:    0.520833333333    0.687500000000    0.687500000000     0.20
 Si # 354:    0.520833333333    0.687500000000    0.854166666667     0.20
 Si # 355:    0.520833333333    0.854166666667    0.020833333333     0.20
 Si # 356:    0.520833333333    0.854166666667    0.187500000000     0.20
 Si # 357:    0.520833333333    0.854166666667    0.354166666667     0.20
 Si # 358:    0.520833333333    0.854166666667    0.520833333333     0.20
 Si # 359:    0.520833333333    0.854166666667    0.687500000000     0.20
 Si # 360:    0.520833333333    0.854166666667    0.854166666667     0.20
 Si # 361:    0.687500000000    0.020833333333    0.020833333333     0.20
 Si # 362:    0.687500000000    0.020833333333    0.187500000000     0.20
 Si # 363:    0.687500000000    0.020833333333    0.354166666667     0.20
 Si # 364:    0.687500000000    0.020833333333    0.520833333333     0.20
 Si # 365:    0.687500000000    0.020833333333    0.687500000000     0.20
 Si # 366:    0.687500000000    0.020833333333    0.854166666667     0.20
 Si # 367:    0.687500000000    0.187500000000    0.020833333333     0.20
 Si # 368:    0.687500000000    0.187500000000    0.187500000000     0.20
 Si # 369:    0.687500000000    0.187500000000    0.354166666667     0.20
 Si # 370:    0.687500000000    0.187500000000    0.520833333333     0.20
 Si # 371:    0.687500000000    0.187500000000    0.687500000000     0.20
 Si # 372:    0.687500000000    0.187500000000    0.854166666667     0.20
 Si # 373:    0.687500000000    0.354166666667    0.020833333333     0.20
 Si # 374:    0.687500000000    0.354166666667    0.187500000000     0.20
 Si # 375:    0.687500000000    0.354166666667    0.354166666667     0.20
 Si # 376:    0.687500000000    0.354166666667    0.520833333333     0.20
 Si # 377:    0.687500000000    0.354166666667    0.687500000000     0.20
 Si # 378:    0.687500000000    0.354166666667    0.854166666667     0.20
 Si # 379:    0.687500000000    0.520833333333    0.020833333333     0.20
 Si # 380:    0.687500000000    0.520833333333    0.187500000000     0.20
 Si # 381:    0.687500000000    0.520833333333    0.354166666667     0.20
 Si # 382:    0.687500000000    0.520833333333    0.520833333333     0.20
 Si # 383:    0.687500000000    0.520833333333    0.687500000000     0.20
 Si # 384:    0.687500000000    0.520833333333    0.854166666667     0.20
 Si # 385:    0.687500000000    0.687500000000    0.020833333333     0.20
 Si # 386:    0.687500000000    0.687500000000    0.187500000000     0.20
 Si # 387:    0.687500000000    0.687500000000    0.354166666667     0.20
 Si # 388:    0.687500000000    0.687500000000    0.520833333333     0.20
 Si # 389:    0.687500000000    0.687500000000    0.687500000000     0.20
 Si # 390:    0.687500000000    0.687500000000    0.854166666667     0.20
 Si # 391:    0.687500000000    0.854166666667    0.020833333333     0.20
 Si # 392:    0.687500000000    0.854166666667    0.187500000000     0.20
 Si # 393:    0.687500000000    0.854166666667    0.354166666667     0.20
 Si # 394:    0.687500000000    0.854166666667    0.520833333333     0.20
 Si # 395:    0.687500000000    0.854166666667    0.687500000000     0.20
 Si # 396:    0.687500000000    0.854166666667    0.854166666667     0.20
 Si # 397:    0.854166666667    0.020833333333    0.020833333333     0.20
 Si # 398:    0.854166666667    0.020833333333    0.187500000000     0.20
 Si # 399:    0.854166666667    0.020833333333    0.354166666667     0.20
 Si # 400:    0.854166666667    0.020833333333    0.520833333333     0.20
 Si # 401:    0.854166666667    0.020833333333    0.687500000000     0.20
 Si # 402:    0.854166666667    0.020833333333    0.854166666667     0.20
 Si # 403:    0.854166666667    0.187500000000    0.020833333333     0.20
 Si # 404:    0.854166666667    0.187500000000    0.187500000000     0.20
 Si # 405:    0.854166666667    0.187500000000    0.354166666667     0.20
 Si # 406:    0.854166666667    0.187500000000    0.520833333333     0.20
 Si # 407:    0.854166666667    0.187500000000    0.687500000000     0.20
 Si # 408:    0.854166666667    0.187500000000    0.854166666667     0.20
 Si # 409:    0.854166666667    0.354166666667    0.020833333333     0.20
 Si # 410:    0.854166666667    0.354166666667    0.187500000000     0.20
 Si # 411:    0.854166666667    0.354166666667    0.354166666667     0.20
 Si # 412:    0.854166666667    0.354166666667    0.520833333333     0.20
 Si # 413:    0.854166666667    0.354166666667    0.687500000000     0.20
 Si # 414:    0.854166666667    0.354166666667    0.854166666667     0.20
 Si # 415:    0.854166666667    0.520833333333    0.020833333333     0.20
 Si # 416:    0.854166666667    0.520833333333    0.187500000000     0.20
 Si # 417:    0.854166666667    0.520833333333    0.354166666667     0.20
 Si # 418:    0.854166666667    0.520833333333    0.520833333333     0.20
 Si # 419:    0.854166666667    0.520833333333    0.687500000000     0.20
 Si # 420:    0.854166666667    0.520833333333    0.854166666667     0.20
 Si # 421:    0.854166666667    0.687500000000    0.020833333333     0.20
 Si # 422:    0.854166666667    0.687500000000    0.187500000000     0.20
 Si # 423:    0.854166666667    0.687500000000    0.354166666667     0.20
 Si # 424:    0.854166666667    0.687500000000    0.520833333333     0.20
 Si # 425:    0.854166666667    0.687500000000    0.687500000000     0.20
 Si # 426:    0.854166666667    0.687500000000    0.854166666667     0.20
 Si # 427:    0.854166666667    0.854166666667    0.020833333333     0.20
 Si # 428:    0.854166666667    0.854166666667    0.187500000000     0.20
 Si # 429:    0.854166666667    0.854166666667    0.354166666667     0.20
 Si # 430:    0.854166666667    0.854166666667    0.520833333333     0.20
 Si # 431:    0.854166666667    0.854166666667    0.687500000000     0.20
 Si # 432:    0.854166666667    0.854166666667    0.854166666667     0.20

 atomic positions in cartesian coordinates:

 Si #   1:   -1.268540312520   -1.268540312520   -1.268540312520     0.20
 Si #   2:    3.805620937560   -1.268540312520    3.805620937560     0.20
 Si #   3:    8.879782187640   -1.268540312520    8.879782187640     0.20
 Si #   4:   13.953943437720   -1.268540312520   13.953943437720     0.20
 Si #   5:   19.028104687800   -1.268540312520   19.028104687800     0.20
 Si #   6:   24.102265937880   -1.268540312520   24.102265937880     0.20
 Si #   7:   -1.268540312520    3.805620937560    3.805620937560     0.20
 Si #   8:    3.805620937560    3.805620937560    8.879782187640     0.20
 Si #   9:    8.879782187640    3.805620937560   13.953943437720     0.20
 Si #  10:   13.953943437720    3.805620937560   19.028104687800     0.20
 Si #  11:   19.028104687800    3.805620937560   24.102265937880     0.20
 Si #  12:   24.102265937880    3.805620937560   29.176427187960     0.20
 Si #  13:   -1.268540312520    8.879782187640    8.879782187640     0.20
 Si #  14:    3.805620937560    8.879782187640   13.953943437720     0.20
 Si #  15:    8.879782187640    8.879782187640   19.028104687800     0.20
 Si #  16:   13.953943437720    8.879782187640   24.102265937880     0.20
 Si #  17:   19.028104687800    8.879782187640   29.176427187960     0.20
 Si #  18:   24.102265937880    8.879782187640   34.250588438040     0.20
 Si #  19:   -1.268540312520   13.953943437720   13.953943437720     0.20
 Si #  20:    3.805620937560   13.953943437720   19.028104687800     0.20
 Si #  21:    8.879782187640   13.953943437720   24.102265937880     0.20
 Si #  22:   13.953943437720   13.953943437720   29.176427187960     0.20
 Si #  23:   19.028104687800   13.953943437720   34.250588438040     0.20
 Si #  24:   24.102265937880   13.953943437720   39.324749688121     0.20
 Si #  25:   -1.268540312520   19.028104687800   19.028104687800     0.20
 Si #  26:    3.805620937560   19.028104687800   24.102265937880     0.20
 Si #  27:    8.879782187640   19.028104687800   29.176427187960     0.20
 Si #  28:   13.953943437720   19.028104687800   34.250588438040     0.20
 Si #  29:   19.028104687800   19.028104687800   39.324749688121     0.20
 Si #  30:   24.102265937880   19.028104687800   44.398910938201     0.20
 Si #  31:   -1.268540312520   24.102265937880   24.102265937880     0.20
 Si #  32:    3.805620937560   24.102265937880   29.176427187960     0.20
 Si #  33:    8.879782187640   24.102265937880   34.250588438040     0.20
 Si #  34:   13.953943437720   24.102265937880   39.324749688121     0.20
 Si #  35:   19.028104687800   24.102265937880   44.398910938201     0.20
 Si #  36:   24.102265937880   24.102265937880   49.473072188281     0.20
 Si #  37:    3.805620937560    3.805620937560   -1.268540312520     0.20
 Si #  38:    8.879782187640    3.805620937560    3.805620937560     0.20
 Si #  39:   13.953943437720    3.805620937560    8.879782187640     0.20
 Si #  40:   19.028104687800    3.805620937560   13.953943437720     0.20
 Si #  41:   24.102265937880    3.805620937560   19.028104687800     0.20
 Si #  42:   29.176427187960    3.805620937560   24.102265937880     0.20
 Si #  43:    3.805620937560    8.879782187640    3.805620937560     0.20
 Si #  44:    8.879782187640    8.879782187640    8.879782187640     0.20
 Si #  45:   13.953943437720    8.879782187640   13.953943437720     0.20
 Si #  46:   19.028104687800    8.879782187640   19.028104687800     0.20
 Si #  47:   24.102265937880    8.879782187640   24.102265937880     0.20
 Si #  48:   29.176427187960    8.879782187640   29.176427187960     0.20
 Si #  49:    3.805620937560   13.953943437720    8.879782187640     0.20
 Si #  50:    8.879782187640   13.953943437720   13.953943437720     0.20
 Si #  51:   13.953943437720   13.953943437720   19.028104687800     0.20
 Si #  52:   19.028104687800   13.953943437720   24.102265937880     0.20
 Si #  53:   24.102265937880   13.953943437720   29.176427187960     0.20
 Si #  54:   29.176427187960   13.953943437720   34.250588438040     0.20
 Si #  55:    3.805620937560   19.028104687800   13.953943437720     0.20
 Si #  56:    8.879782187640   19.028104687800   19.028104687800     0.20
 Si #  57:   13.953943437720   19.028104687800   24.102265937880     0.20
 Si #  58:   19.028104687800   19.028104687800   29.176427187960     0.20
 Si #  59:   24.102265937880   19.028104687800   34.250588438040     0.20
 Si #  60:   29.176427187960   19.028104687800   39.324749688121     0.20
 Si #  61:    3.805620937560   24.102265937880   19.028104687800     0.20
 Si #  62:    8.879782187640   24.102265937880   24.102265937880     0.20
 Si #  63:   13.953943437720   24.102265937880   29.176427187960     0.20
 Si #  64:   19.028104687800   24.102265937880   34.250588438040     0.20
 Si #  65:   24.102265937880   24.102265937880   39.324749688121     0.20
 Si #  66:   29.176427187960   24.102265937880   44.398910938201     0.20
 Si #  67:    3.805620937560   29.176427187960   24.102265937880     0.20
 Si #  68:    8.879782187640   29.176427187960   29.176427187960     0.20
 Si #  69:   13.953943437720   29.176427187960   34.250588438040     0.20
 Si #  70:   19.028104687800   29.176427187960   39.324749688121     0.20
 Si #  71:   24.102265937880   29.176427187960   44.398910938201     0.20
 Si #  72:   29.176427187960   29.176427187960   49.473072188281     0.20
 Si #  73:    8.879782187640    8.879782187640   -1.268540312520     0.20
 Si #  74:   13.953943437720    8.879782187640    3.805620937560     0.20
 Si #  75:   19.028104687800    8.879782187640    8.879782187640     0.20
 Si #  76:   24.102265937880    8.879782187640   13.953943437720     0.20
 Si #  77:   29.176427187960    8.879782187640   19.028104687800     0.20
 Si #  78:   34.250588438040    8.879782187640   24.102265937880     0.20
 Si #  79:    8.879782187640   13.953943437720    3.805620937560     0.20
 Si #  80:   13.953943437720   13.953943437720    8.879782187640     0.20
 Si #  81:   19.028104687800   13.953943437720   13.953943437720     0.20
 Si #  82:   24.102265937880   13.953943437720   19.028104687800     0.20
 Si #  83:   29.176427187960   13.953943437720   24.102265937880     0.20
 Si #  84:   34.250588438040   13.953943437720   29.176427187960     0.20
 Si #  85:    8.879782187640   19.028104687800    8.879782187640     0.20
 Si #  86:   13.953943437720   19.028104687800   13.953943437720     0.20
 Si #  87:   19.028104687800   19.028104687800   19.028104687800     0.20
 Si #  88:   24.102265937880   19.028104687800   24.102265937880     0.20
 Si #  89:   29.176427187960   19.028104687800   29.176427187960     0.20
 Si #  90:   34.250588438040   19.028104687800   34.250588438040     0.20
 Si #  91:    8.879782187640   24.102265937880   13.953943437720     0.20
 Si #  92:   13.953943437720   24.102265937880   19.028104687800     0.20
 Si #  93:   19.028104687800   24.102265937880   24.102265937880     0.20
 Si #  94:   24.102265937880   24.102265937880   29.176427187960     0.20
 Si #  95:   29.176427187960   24.102265937880   34.250588438040     0.20
 Si #  96:   34.250588438040   24.102265937880   39.324749688121     0.20
 Si #  97:    8.879782187640   29.176427187960   19.028104687800     0.20
 Si #  98:   13.953943437720   29.176427187960   24.102265937880     0.20
 Si #  99:   19.028104687800   29.176427187960   29.176427187960     0.20
 Si # 100:   24.102265937880   29.176427187960   34.250588438040     0.20
 Si # 101:   29.176427187960   29.176427187960   39.324749688121     0.20
 Si # 102:   34.250588438040   29.176427187960   44.398910938201     0.20
 Si # 103:    8.879782187640   34.250588438040   24.102265937880     0.20
 Si # 104:   13.953943437720   34.250588438040   29.176427187960     0.20
 Si # 105:   19.028104687800   34.250588438040   34.250588438040     0.20
 Si # 106:   24.102265937880   34.250588438040   39.324749688121     0.20
 Si # 107:   29.176427187960   34.250588438040   44.398910938201     0.20
 Si # 108:   34.250588438040   34.250588438040   49.473072188281     0.20
 Si # 109:   13.953943437720   13.953943437720   -1.268540312520     0.20
 Si # 110:   19.028104687800   13.953943437720    3.805620937560     0.20
 Si # 111:   24.102265937880   13.953943437720    8.879782187640     0.20
 Si # 112:   29.176427187960   13.953943437720   13.953943437720     0.20
 Si # 113:   34.250588438040   13.953943437720   19.028104687800     0.20
 Si # 114:   39.324749688121   13.953943437720   24.102265937880     0.20
 Si # 115:   13.953943437720   19.028104687800    3.805620937560     0.20
 Si # 116:   19.028104687800   19.028104687800    8.879782187640     0.20
 Si # 117:   24.102265937880   19.028104687800   13.953943437720     0.20
 Si # 118:   29.176427187960   19.028104687800   19.028104687800     0.20
 Si # 119:   34.250588438040   19.028104687800   24.102265937880     0.20
 Si # 120:   39.324749688121   19.028104687800   29.176427187960     0.20
 Si # 121:   13.953943437720   24.102265937880    8.879782187640     0.20
 Si # 122:   19.028104687800   24.102265937880   13.953943437720     0.20
 Si # 123:   24.102265937880   24.102265937880   19.028104687800     0.20
 Si # 124:   29.176427187960   24.102265937880   24.102265937880     0.20
 Si # 125:   34.250588438040   24.102265937880   29.176427187960     0.20
 Si # 126:   39.324749688121   24.102265937880   34.250588438040     0.20
 Si # 127:   13.953943437720   29.176427187960   13.953943437720     0.20
 Si # 128:   19.028104687800   29.176427187960   19.028104687800     0.20
 Si # 129:   24.102265937880   29.176427187960   24.102265937880     0.20
 Si # 130:   29.176427187960   29.176427187960   29.176427187960     0.20
 Si # 131:   34.250588438040   29.176427187960   34.250588438040     0.20
 Si # 132:   39.324749688121   29.176427187960   39.324749688121     0.20
 Si # 133:   13.953943437720   34.250588438040   19.028104687800     0.20
 Si # 134:   19.028104687800   34.250588438040   24.102265937880     0.20
 Si # 135:   24.102265937880   34.250588438040   29.176427187960     0.20
 Si # 136:   29.176427187960   34.250588438040   34.250588438040     0.20
 Si # 137:   34.250588438040   34.250588438040   39.324749688121     0.20
 Si # 138:   39.324749688121   34.250588438040   44.398910938201     0.20
 Si # 139:   13.953943437720   39.324749688121   24.102265937880     0.20
 Si # 140:   19.028104687800   39.324749688121   29.176427187960     0.20
 Si # 141:   24.102265937880   39.324749688121   34.250588438040     0.20
 Si # 142:   29.176427187960   39.324749688121   39.324749688121     0.20
 Si # 143:   34.250588438040   39.324749688121   44.398910938201     0.20
 Si # 144:   39.324749688121   39.324749688121   49.473072188281     0.20
 Si # 145:   19.028104687800   19.028104687800   -1.268540312520     0.20
 Si # 146:   24.102265937880   19.028104687800    3.805620937560     0.20
 Si # 147:   29.176427187960   19.028104687800    8.879782187640     0.20
 Si # 148:   34.250588438040   19.028104687800   13.953943437720     0.20
 Si # 149:   39.324749688121   19.028104687800   19.028104687800     0.20
 Si # 150:   44.398910938201   19.028104687800   24.102265937880     0.20
 Si # 151:   19.028104687800   24.102265937880    3.805620937560     0.20
 Si # 152:   24.102265937880   24.102265937880    8.879782187640     0.20
 Si # 153:   29.176427187960   24.102265937880   13.953943437720     0.20
 Si # 154:   34.250588438040   24.102265937880   19.028104687800     0.20
 Si # 155:   39.324749688121   24.102265937880   24.102265937880     0.20
 Si # 156:   44.398910938201   24.102265937880   29.176427187960     0.20
 Si # 157:   19.028104687800   29.176427187960    8.879782187640     0.20
 Si # 158:   24.102265937880   29.176427187960   13.953943437720     0.20
 Si # 159:   29.176427187960   29.176427187960   19.028104687800     0.20
 Si # 160:   34.250588438040   29.176427187960   24.102265937880     0.20
 Si # 161:   39.324749688121   29.176427187960   29.176427187960     0.20
 Si # 162:   44.398910938201   29.176427187960   34.250588438040     0.20
 Si # 163:   19.028104687800   34.250588438040   13.953943437720     0.20
 Si # 164:   24.102265937880   34.250588438040   19.028104687800     0.20
 Si # 165:   29.176427187960   34.250588438040   24.102265937880     0.20
 Si # 166:   34.250588438040   34.250588438040   29.176427187960     0.20
 Si # 167:   39.324749688121   34.250588438040   34.250588438040     0.20
 Si # 168:   44.398910938201   34.250588438040   39.324749688121     0.20
 Si # 169:   19.028104687800   39.324749688121   19.028104687800     0.20
 Si # 170:   24.102265937880   39.324749688121   24.102265937880     0.20
 Si # 171:   29.176427187960   39.324749688121   29.176427187960     0.20
 Si # 172:   34.250588438040   39.324749688121   34.250588438040     0.20
 Si # 173:   39.324749688121   39.324749688121   39.324749688121     0.20
 Si # 174:   44.398910938201   39.324749688121   44.398910938201     0.20
 Si # 175:   19.028104687800   44.398910938201   24.102265937880     0.20
 Si # 176:   24.102265937880   44.398910938201   29.176427187960     0.20
 Si # 177:   29.176427187960   44.398910938201   34.250588438040     0.20
 Si # 178:   34.250588438040   44.398910938201   39.324749688121     0.20
 Si # 179:   39.324749688121   44.398910938201   44.398910938201     0.20
 Si # 180:   44.398910938201   44.398910938201   49.473072188281     0.20
 Si # 181:   24.102265937880   24.102265937880   -1.268540312520     0.20
 Si # 182:   29.176427187960   24.102265937880    3.805620937560     0.20
 Si # 183:   34.250588438040   24.102265937880    8.879782187640     0.20
 Si # 184:   39.324749688121   24.102265937880   13.953943437720     0.20
 Si # 185:   44.398910938201   24.102265937880   19.028104687800     0.20
 Si # 186:   49.473072188281   24.102265937880   24.102265937880     0.20
 Si # 187:   24.102265937880   29.176427187960    3.805620937560     0.20
 Si # 188:   29.176427187960   29.176427187960    8.879782187640     0.20
 Si # 189:   34.250588438040   29.176427187960   13.953943437720     0.20
 Si # 190:   39.324749688121   29.176427187960   19.028104687800     0.20
 Si # 191:   44.398910938201   29.176427187960   24.102265937880     0.20
 Si # 192:   49.473072188281   29.176427187960   29.176427187960     0.20
 Si # 193:   24.102265937880   34.250588438040    8.879782187640     0.20
 Si # 194:   29.176427187960   34.250588438040   13.953943437720     0.20
 Si # 195:   34.250588438040   34.250588438040   19.028104687800     0.20
 Si # 196:   39.324749688121   34.250588438040   24.102265937880     0.20
 Si # 197:   44.398910938201   34.250588438040   29.176427187960     0.20
 Si # 198:   49.473072188281   34.250588438040   34.250588438040     0.20
 Si # 199:   24.102265937880   39.324749688121   13.953943437720     0.20
 Si # 200:   29.176427187960   39.324749688121   19.028104687800     0.20
 Si # 201:   34.250588438040   39.324749688121   24.102265937880     0.20
 Si # 202:   39.324749688121   39.324749688121   29.176427187960     0.20
 Si # 203:   44.398910938201   39.324749688121   34.250588438040     0.20
 Si # 204:   49.473072188281   39.324749688121   39.324749688121     0.20
 Si # 205:   24.102265937880   44.398910938201   19.028104687800     0.20
 Si # 206:   29.176427187960   44.398910938201   24.102265937880     0.20
 Si # 207:   34.250588438040   44.398910938201   29.176427187960     0.20
 Si # 208:   39.324749688121   44.398910938201   34.250588438040     0.20
 Si # 209:   44.398910938201   44.398910938201   39.324749688121     0.20
 Si # 210:   49.473072188281   44.398910938201   44.398910938201     0.20
 Si # 211:   24.102265937880   49.473072188281   24.102265937880     0.20
 Si # 212:   29.176427187960   49.473072188281   29.176427187960     0.20
 Si # 213:   34.250588438040   49.473072188281   34.250588438040     0.20
 Si # 214:   39.324749688121   49.473072188281   39.324749688121     0.20
 Si # 215:   44.398910938201   49.473072188281   44.398910938201     0.20
 Si # 216:   49.473072188281   49.473072188281   49.473072188281     0.20
 Si # 217:    1.268540312520    1.268540312520    1.268540312520     0.20
 Si # 218:    6.342701562600    1.268540312520    6.342701562600     0.20
 Si # 219:   11.416862812680    1.268540312520   11.416862812680     0.20
 Si # 220:   16.491024062760    1.268540312520   16.491024062760     0.20
 Si # 221:   21.565185312840    1.268540312520   21.565185312840     0.20
 Si # 222:   26.639346562920    1.268540312520   26.639346562920     0.20
 Si # 223:    1.268540312520    6.342701562600    6.342701562600     0.20
 Si # 224:    6.342701562600    6.342701562600   11.416862812680     0.20
 Si # 225:   11.416862812680    6.342701562600   16.491024062760     0.20
 Si # 226:   16.491024062760    6.342701562600   21.565185312840     0.20
 Si # 227:   21.565185312840    6.342701562600   26.639346562920     0.20
 Si # 228:   26.639346562920    6.342701562600   31.713507813000     0.20
 Si # 229:    1.268540312520   11.416862812680   11.416862812680     0.20
 Si # 230:    6.342701562600   11.416862812680   16.491024062760     0.20
 Si # 231:   11.416862812680   11.416862812680   21.565185312840     0.20
 Si # 232:   16.491024062760   11.416862812680   26.639346562920     0.20
 Si # 233:   21.565185312840   11.416862812680   31.713507813000     0.20
 Si # 234:   26.639346562920   11.416862812680   36.787669063081     0.20
 Si # 235:    1.268540312520   16.491024062760   16.491024062760     0.20
 Si # 236:    6.342701562600   16.491024062760   21.565185312840     0.20
 Si # 237:   11.416862812680   16.491024062760   26.639346562920     0.20
 Si # 238:   16.491024062760   16.491024062760   31.713507813000     0.20
 Si # 239:   21.565185312840   16.491024062760   36.787669063081     0.20
 Si # 240:   26.639346562920   16.491024062760   41.861830313161     0.20
 Si # 241:    1.268540312520   21.565185312840   21.565185312840     0.20
 Si # 242:    6.342701562600   21.565185312840   26.639346562920     0.20
 Si # 243:   11.416862812680   21.565185312840   31.713507813000     0.20
 Si # 244:   16.491024062760   21.565185312840   36.787669063081     0.20
 Si # 245:   21.565185312840   21.565185312840   41.861830313161     0.20
 Si # 246:   26.639346562920   21.565185312840   46.935991563241     0.20
 Si # 247:    1.268540312520   26.639346562920   26.639346562920     0.20
 Si # 248:    6.342701562600   26.639346562920   31.713507813000     0.20
 Si # 249:   11.416862812680   26.639346562920   36.787669063081     0.20
 Si # 250:   16.491024062760   26.639346562920   41.861830313161     0.20
 Si # 251:   21.565185312840   26.639346562920   46.935991563241     0.20
 Si # 252:   26.639346562920   26.639346562920   52.010152813321     0.20
 Si # 253:    6.342701562600    6.342701562600    1.268540312520     0.20
 Si # 254:   11.416862812680    6.342701562600    6.342701562600     0.20
 Si # 255:   16.491024062760    6.342701562600   11.416862812680     0.20
 Si # 256:   21.565185312840    6.342701562600   16.491024062760     0.20
 Si # 257:   26.639346562920    6.342701562600   21.565185312840     0.20
 Si # 258:   31.713507813000    6.342701562600   26.639346562920     0.20
 Si # 259:    6.342701562600   11.416862812680    6.342701562600     0.20
 Si # 260:   11.416862812680   11.416862812680   11.416862812680     0.20
 Si # 261:   16.491024062760   11.416862812680   16.491024062760     0.20
 Si # 262:   21.565185312840   11.416862812680   21.565185312840     0.20
 Si # 263:   26.639346562920   11.416862812680   26.639346562920     0.20
 Si # 264:   31.713507813000   11.416862812680   31.713507813000     0.20
 Si # 265:    6.342701562600   16.491024062760   11.416862812680     0.20
 Si # 266:   11.416862812680   16.491024062760   16.491024062760     0.20
 Si # 267:   16.491024062760   16.491024062760   21.565185312840     0.20
 Si # 268:   21.565185312840   16.491024062760   26.639346562920     0.20
 Si # 269:   26.639346562920   16.491024062760   31.713507813000     0.20
 Si # 270:   31.713507813000   16.491024062760   36.787669063081     0.20
 Si # 271:    6.342701562600   21.565185312840   16.491024062760     0.20
 Si # 272:   11.416862812680   21.565185312840   21.565185312840     0.20
 Si # 273:   16.491024062760   21.565185312840   26.639346562920     0.20
 Si # 274:   21.565185312840   21.565185312840   31.713507813000     0.20
 Si # 275:   26.639346562920   21.565185312840   36.787669063081     0.20
 Si # 276:   31.713507813000   21.565185312840   41.861830313161     0.20
 Si # 277:    6.342701562600   26.639346562920   21.565185312840     0.20
 Si # 278:   11.416862812680   26.639346562920   26.639346562920     0.20
 Si # 279:   16.491024062760   26.639346562920   31.713507813000     0.20
 Si # 280:   21.565185312840   26.639346562920   36.787669063081     0.20
 Si # 281:   26.639346562920   26.639346562920   41.861830313161     0.20
 Si # 282:   31.713507813000   26.639346562920   46.935991563241     0.20
 Si # 283:    6.342701562600   31.713507813000   26.639346562920     0.20
 Si # 284:   11.416862812680   31.713507813000   31.713507813000     0.20
 Si # 285:   16.491024062760   31.713507813000   36.787669063081     0.20
 Si # 286:   21.565185312840   31.713507813000   41.861830313161     0.20
 Si # 287:   26.639346562920   31.713507813000   46.935991563241     0.20
 Si # 288:   31.713507813000   31.713507813000   52.010152813321     0.20
 Si # 289:   11.416862812680   11.416862812680    1.268540312520     0.20
 Si # 290:   16.491024062760   11.416862812680    6.342701562600     0.20
 Si # 291:   21.565185312840   11.416862812680   11.416862812680     0.20
 Si # 292:   26.639346562920   11.416862812680   16.491024062760     0.20
 Si # 293:   31.713507813000   11.416862812680   21.565185312840     0.20
 Si # 294:   36.787669063081   11.416862812680   26.639346562920     0.20
 Si # 295:   11.416862812680   16.491024062760    6.342701562600     0.20
 Si # 296:   16.491024062760   16.491024062760   11.416862812680     0.20
 Si # 297:   21.565185312840   16.491024062760   16.491024062760     0.20
 Si # 298:   26.639346562920   16.491024062760   21.565185312840     0.20
 Si # 299:   31.713507813000   16.491024062760   26.639346562920     0.20
 Si # 300:   36.787669063081   16.491024062760   31.713507813000     0.20
 Si # 301:   11.416862812680   21.565185312840   11.416862812680     0.20
 Si # 302:   16.491024062760   21.565185312840   16.491024062760     0.20
 Si # 303:   21.565185312840   21.565185312840   21.565185312840     0.20
 Si # 304:   26.639346562920   21.565185312840   26.639346562920     0.20
 Si # 305:   31.713507813000   21.565185312840   31.713507813000     0.20
 Si # 306:   36.787669063081   21.565185312840   36.787669063081     0.20
 Si # 307:   11.416862812680   26.639346562920   16.491024062760     0.20
 Si # 308:   16.491024062760   26.639346562920   21.565185312840     0.20
 Si # 309:   21.565185312840   26.639346562920   26.639346562920     0.20
 Si # 310:   26.639346562920   26.639346562920   31.713507813000     0.20
 Si # 311:   31.713507813000   26.639346562920   36.787669063081     0.20
 Si # 312:   36.787669063081   26.639346562920   41.861830313161     0.20
 Si # 313:   11.416862812680   31.713507813000   21.565185312840     0.20
 Si # 314:   16.491024062760   31.713507813000   26.639346562920     0.20
 Si # 315:   21.565185312840   31.713507813000   31.713507813000     0.20
 Si # 316:   26.639346562920   31.713507813000   36.787669063081     0.20
 Si # 317:   31.713507813000   31.713507813000   41.861830313161     0.20
 Si # 318:   36.787669063081   31.713507813000   46.935991563241     0.20
 Si # 319:   11.416862812680   36.787669063081   26.639346562920     0.20
 Si # 320:   16.491024062760   36.787669063081   31.713507813000     0.20
 Si # 321:   21.565185312840   36.787669063081   36.787669063081     0.20
 Si # 322:   26.639346562920   36.787669063081   41.861830313161     0.20
 Si # 323:   31.713507813000   36.787669063081   46.935991563241     0.20
 Si # 324:   36.787669063081   36.787669063081   52.010152813321     0.20
 Si # 325:   16.491024062760   16.491024062760    1.268540312520     0.20
 Si # 326:   21.565185312840   16.491024062760    6.342701562600     0.20
 Si # 327:   26.639346562920   16.491024062760   11.416862812680     0.20
 Si # 328:   31.713507813000   16.491024062760   16.491024062760     0.20
 Si # 329:   36.787669063081   16.491024062760   21.565185312840     0.20
 Si # 330:   41.861830313161   16.491024062760   26.639346562920     0.20
 Si # 331:   16.491024062760   21.565185312840    6.342701562600     0.20
 Si # 332:   21.565185312840   21.565185312840   11.416862812680     0.20
 Si # 333:   26.639346562920   21.565185312840   16.491024062760     0.20
 Si # 334:   31.713507813000   21.565185312840   21.565185312840     0.20
 Si # 335:   36.787669063081   21.565185312840   26.639346562920     0.20
 Si # 336:   41.861830313161   21.565185312840   31.713507813000     0.20
 Si # 337:   16.491024062760   26.639346562920   11.416862812680     0.20
 Si # 338:   21.565185312840   26.639346562920   16.491024062760     0.20
 Si # 339:   26.639346562920   26.639346562920   21.565185312840     0.20
 Si # 340:   31.713507813000   26.639346562920   26.639346562920     0.20
 Si # 341:   36.787669063081   26.639346562920   31.713507813000     0.20
 Si # 342:   41.861830313161   26.639346562920   36.787669063081     0.20
 Si # 343:   16.491024062760   31.713507813000   16.491024062760     0.20
 Si # 344:   21.565185312840   31.713507813000   21.565185312840     0.20
 Si # 345:   26.639346562920   31.713507813000   26.639346562920     0.20
 Si # 346:   31.713507813000   31.713507813000   31.713507813000     0.20
 Si # 347:   36.787669063081   31.713507813000   36.787669063081     0.20
 Si # 348:   41.861830313161   31.713507813000   41.861830313161     0.20
 Si # 349:   16.491024062760   36.787669063081   21.565185312840     0.20
 Si # 350:   21.565185312840   36.787669063081   26.639346562920     0.20
 Si # 351:   26.639346562920   36.787669063081   31.713507813000     0.20
 Si # 352:   31.713507813000   36.787669063081   36.787669063081     0.20
 Si # 353:   36.787669063081   36.787669063081   41.861830313161     0.20
 Si # 354:   41.861830313161   36.787669063081   46.935991563241     0.20
 Si # 355:   16.491024062760   41.861830313161   26.639346562920     0.20
 Si # 356:   21.565185312840   41.861830313161   31.713507813000     0.20
 Si # 357:   26.639346562920   41.861830313161   36.787669063081     0.20
 Si # 358:   31.713507813000   41.861830313161   41.861830313161     0.20
 Si # 359:   36.787669063081   41.861830313161   46.935991563241     0.20
 Si # 360:   41.861830313161   41.861830313161   52.010152813321     0.20
 Si # 361:   21.565185312840   21.565185312840    1.268540312520     0.20
 Si # 362:   26.639346562920   21.565185312840    6.342701562600     0.20
 Si # 363:   31.713507813000   21.565185312840   11.416862812680     0.20
 Si # 364:   36.787669063081   21.565185312840   16.491024062760     0.20
 Si # 365:   41.861830313161   21.565185312840   21.565185312840     0.20
 Si # 366:   46.935991563241   21.565185312840   26.639346562920     0.20
 Si # 367:   21.565185312840   26.639346562920    6.342701562600     0.20
 Si # 368:   26.639346562920   26.639346562920   11.416862812680     0.20
 Si # 369:   31.713507813000   26.639346562920   16.491024062760     0.20
 Si # 370:   36.787669063081   26.639346562920   21.565185312840     0.20
 Si # 371:   41.861830313161   26.639346562920   26.639346562920     0.20
 Si # 372:   46.935991563241   26.639346562920   31.713507813000     0.20
 Si # 373:   21.565185312840   31.713507813000   11.416862812680     0.20
 Si # 374:   26.639346562920   31.713507813000   16.491024062760     0.20
 Si # 375:   31.713507813000   31.713507813000   21.565185312840     0.20
 Si # 376:   36.787669063081   31.713507813000   26.639346562920     0.20
 Si # 377:   41.861830313161   31.713507813000   31.713507813000     0.20
 Si # 378:   46.935991563241   31.713507813000   36.787669063081     0.20
 Si # 379:   21.565185312840   36.787669063081   16.491024062760     0.20
 Si # 380:   26.639346562920   36.787669063081   21.565185312840     0.20
 Si # 381:   31.713507813000   36.787669063081   26.639346562920     0.20
 Si # 382:   36.787669063081   36.787669063081   31.713507813000     0.20
 Si # 383:   41.861830313161   36.787669063081   36.787669063081     0.20
 Si # 384:   46.935991563241   36.787669063081   41.861830313161     0.20
 Si # 385:   21.565185312840   41.861830313161   21.565185312840     0.20
 Si # 386:   26.639346562920   41.861830313161   26.639346562920     0.20
 Si # 387:   31.713507813000   41.861830313161   31.713507813000     0.20
 Si # 388:   36.787669063081   41.861830313161   36.787669063081     0.20
 Si # 389:   41.861830313161   41.861830313161   41.861830313161     0.20
 Si # 390:   46.935991563241   41.861830313161   46.935991563241     0.20
 Si # 391:   21.565185312840   46.935991563241   26.639346562920     0.20
 Si # 392:   26.639346562920   46.935991563241   31.713507813000     0.20
 Si # 393:   31.713507813000   46.935991563241   36.787669063081     0.20
 Si # 394:   36.787669063081   46.935991563241   41.861830313161     0.20
 Si # 395:   41.861830313161   46.935991563241   46.935991563241     0.20
 Si # 396:   46.935991563241   46.935991563241   52.010152813321     0.20
 Si # 397:   26.639346562920   26.639346562920    1.268540312520     0.20
 Si # 398:   31.713507813000   26.639346562920    6.342701562600     0.20
 Si # 399:   36.787669063081   26.639346562920   11.416862812680     0.20
 Si # 400:   41.861830313161   26.639346562920   16.491024062760     0.20
 Si # 401:   46.935991563241   26.639346562920   21.565185312840     0.20
 Si # 402:   52.010152813321   26.639346562920   26.639346562920     0.20
 Si # 403:   26.639346562920   31.713507813000    6.342701562600     0.20
 Si # 404:   31.713507813000   31.713507813000   11.416862812680     0.20
 Si # 405:   36.787669063081   31.713507813000   16.491024062760     0.20
 Si # 406:   41.861830313161   31.713507813000   21.565185312840     0.20
 Si # 407:   46.935991563241   31.713507813000   26.639346562920     0.20
 Si # 408:   52.010152813321   31.713507813000   31.713507813000     0.20
 Si # 409:   26.639346562920   36.787669063081   11.416862812680     0.20
 Si # 410:   31.713507813000   36.787669063081   16.491024062760     0.20
 Si # 411:   36.787669063081   36.787669063081   21.565185312840     0.20
 Si # 412:   41.861830313161   36.787669063081   26.639346562920     0.20
 Si # 413:   46.935991563241   36.787669063081   31.713507813000     0.20
 Si # 414:   52.010152813321   36.787669063081   36.787669063081     0.20
 Si # 415:   26.639346562920   41.861830313161   16.491024062760     0.20
 Si # 416:   31.713507813000   41.861830313161   21.565185312840     0.20
 Si # 417:   36.787669063081   41.861830313161   26.639346562920     0.20
 Si # 418:   41.861830313161   41.861830313161   31.713507813000     0.20
 Si # 419:   46.935991563241   41.861830313161   36.787669063081     0.20
 Si # 420:   52.010152813321   41.861830313161   41.861830313161     0.20
 Si # 421:   26.639346562920   46.935991563241   21.565185312840     0.20
 Si # 422:   31.713507813000   46.935991563241   26.639346562920     0.20
 Si # 423:   36.787669063081   46.935991563241   31.713507813000     0.20
 Si # 424:   41.861830313161   46.935991563241   36.787669063081     0.20
 Si # 425:   46.935991563241   46.935991563241   41.861830313161     0.20
 Si # 426:   52.010152813321   46.935991563241   46.935991563241     0.20
 Si # 427:   26.639346562920   52.010152813321   26.639346562920     0.20
 Si # 428:   31.713507813000   52.010152813321   31.713507813000     0.20
 Si # 429:   36.787669063081   52.010152813321   36.787669063081     0.20
 Si # 430:   41.861830313161   52.010152813321   41.861830313161     0.20
 Si # 431:   46.935991563241   52.010152813321   46.935991563241     0.20
 Si # 432:   52.010152813321   52.010152813321   52.010152813321     0.20

 Cell volume =56438.6400 au.

 lattice vectors (a.u.)

    30.444967500480   30.444967500480    0.000000000000
     0.000000000000   30.444967500480   30.444967500480
    30.444967500480    0.000000000000   30.444967500480

 reciprocal basis (a.u.)

     0.103189226710    0.103189226710   -0.103189226710
    -0.103189226710    0.103189226710    0.103189226710
     0.103189226710   -0.103189226710    0.103189226710

 The point group of the crystal is the full cubic       group

 The space group is non-symmorphic
 (Or a non-standard origin of coordinates is used)

 Operation number    1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24



 Operation number   25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48



    Rotation matrices (r-lattice) and fractional translations (r-lattice)


    1     1  0  0     0  1  0     0  0  1      0.00000  0.00000  0.00000 E    
    2     0  0  1    -1 -1 -1     1  0  0      0.00000 -0.08333  0.00000 C2   
    3     0  1  0     1  0  0    -1 -1 -1      0.00000  0.00000 -0.08333 C2   
    4    -1 -1 -1     0  0  1     0  1  0     -0.08333  0.00000  0.00000 C2   
    5     0  0  1     1  0  0     0  1  0      0.00000  0.00000  0.00000 C3   
    6     1  0  0     0  0  1    -1 -1 -1      0.00000 -0.08333  0.00000 C3   
    7    -1 -1 -1     0  1  0     1  0  0      0.00000  0.00000 -0.08333 C3   
    8     0  1  0    -1 -1 -1     0  0  1     -0.08333  0.00000  0.00000 C3   
    9     0  1  0     0  0  1     1  0  0      0.00000  0.00000  0.00000 C3   
   10    -1 -1 -1     1  0  0     0  0  1      0.00000 -0.08333  0.00000 C3   
   11     1  0  0    -1 -1 -1     0  1  0      0.00000  0.00000 -0.08333 C3   
   12     0  0  1     0  1  0    -1 -1 -1     -0.08333  0.00000  0.00000 C3   
   13    -1  0  0     0  0 -1     0 -1  0      0.00000  0.00000  0.00000 C2   
   14     0  0 -1    -1  0  0     1  1  1      0.00000  0.08333  0.00000 C4   
   15     0 -1  0     1  1  1    -1  0  0      0.00000  0.00000  0.08333 C4   
   16     1  1  1     0 -1  0     0  0 -1      0.08333  0.00000  0.00000 C2   
   17     0  0 -1     0 -1  0    -1  0  0      0.00000  0.00000  0.00000 C2   
   18    -1  0  0     1  1  1     0  0 -1      0.00000  0.08333  0.00000 C2   
   19     1  1  1    -1  0  0     0 -1  0      0.00000  0.00000  0.08333 C4   
   20     0 -1  0     0  0 -1     1  1  1      0.08333  0.00000  0.00000 C4   
   21     0 -1  0    -1  0  0     0  0 -1      0.00000  0.00000  0.00000 C2   
   22     1  1  1     0  0 -1    -1  0  0      0.00000  0.08333  0.00000 C4   
   23    -1  0  0     0 -1  0     1  1  1      0.00000  0.00000  0.08333 C2   
   24     0  0 -1     1  1  1     0 -1  0      0.08333  0.00000  0.00000 C4   
   25    -1  0  0     0 -1  0     0  0 -1      0.00000  0.00000  0.00000 IE   
   26     0  0 -1     1  1  1    -1  0  0      0.00000  0.08333  0.00000 IC2  
   27     0 -1  0    -1  0  0     1  1  1      0.00000  0.00000  0.08333 IC2  
   28     1  1  1     0  0 -1     0 -1  0      0.08333  0.00000  0.00000 IC2  
   29     0  0 -1    -1  0  0     0 -1  0      0.00000  0.00000  0.00000 IC3  
   30    -1  0  0     0  0 -1     1  1  1      0.00000  0.08333  0.00000 IC3  
   31     1  1  1     0 -1  0    -1  0  0      0.00000  0.00000  0.08333 IC3  
   32     0 -1  0     1  1  1     0  0 -1      0.08333  0.00000  0.00000 IC3  
   33     0 -1  0     0  0 -1    -1  0  0      0.00000  0.00000  0.00000 IC3  
   34     1  1  1    -1  0  0     0  0 -1      0.00000  0.08333  0.00000 IC3  
   35    -1  0  0     1  1  1     0 -1  0      0.00000  0.00000  0.08333 IC3  
   36     0  0 -1     0 -1  0     1  1  1      0.08333  0.00000  0.00000 IC3  
   37     1  0  0     0  0  1     0  1  0      0.00000  0.00000  0.00000 IC2  
   38     0  0  1     1  0  0    -1 -1 -1      0.00000 -0.08333  0.00000 IC4  
   39     0  1  0    -1 -1 -1     1  0  0      0.00000  0.00000 -0.08333 IC4  
   40    -1 -1 -1     0  1  0     0  0  1     -0.08333  0.00000  0.00000 IC2  
   41     0  0  1     0  1  0     1  0  0      0.00000  0.00000  0.00000 IC2  
   42     1  0  0    -1 -1 -1     0  0  1      0.00000 -0.08333  0.00000 IC2  
   43    -1 -1 -1     1  0  0     0  1  0      0.00000  0.00000 -0.08333 IC4  
   44     0  1  0     0  0  1    -1 -1 -1     -0.08333  0.00000  0.00000 IC4  
   45     0  1  0     1  0  0     0  0  1      0.00000  0.00000  0.00000 IC2  
   46    -1 -1 -1     0  0  1     1  0  0      0.00000 -0.08333  0.00000 IC4  
   47     1  0  0     0  1  0    -1 -1 -1      0.00000  0.00000 -0.08333 IC2  
   48     0  0  1    -1 -1 -1     0  1  0     -0.08333  0.00000  0.00000 IC4  
  skipping symmetry check!


 TIME FOR CRYSTAL SYMMETRY DETERMINATION:      146.495 SECONDS

 EXCHANGE-CORRELATION: CEPERLEY-ALDER

 ENERGY CUTOFF EMAX               =    25.000000
 BROYDEN MIXING CUTOFF            =     5.000000
 ENERGY SUBMATRIX CUTOFF EMAX     =     1.000000
 POTENTIAL CONVERGENCE CRITERION  = 0.100000E-05
 SAFETY FOR DIAGONALIZATION       =     1.000000
 DIAGONALIZATION ACCURACY         = 0.100000E-11
 DIAGONALIZATION METHOD           = Grassmann   
 POTENITAL MIXING  METHOD         = pulay_kerker
 NUMBER OF BANDS FOR FFT          = 128
 GAUSSIAN BROADENING
 SMEARING PARAMETER [eV]          =     0.050000
 RANDOM DIAGONALIZATION STARTING  = 0.500000    
 USING REAL-SPACE NON-LOCAL PROJECTION
 OPTIMIZING STARTING GUESS IN NMR CALCULATION
 OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION
 OPTIMIZING FOR INSULATOR (DIRECT ENERGY MINIMIZATION)
 OPTIMIZING FFT:  128 BANDS SIMULTANEOUS
 ADDITIONAL OUTPUT: DIAGPERF
 ADDITIONAL OUTPUT: TIMING
 ADDITIONAL OUTPUT: DIAGCONV


 ================ JOB: SELF-CONSISTENT FIELD =====================


 TIME FOR GSPACE SETUP:      31.002
 SIZE OF POTENTIAL GSPACE =     3718 WITH FFT GRID    140   140   140


 POTENTIALS :
 ------------
  USING an FHI pseudopotential
 
  2.00  2.00  0.00  atomic occupations
 vql0= 55.6688692537315148
 8  nref   3.20000000000000018   rcut
 ave nmap= 6675.70370370370347

 Nonlocal potential: 
 ------------------
 Number of projectors:  3456

 NORMALIZED EWALD ENERGY =-140733.99296854

 EWALD ANALYSIS
 **************
                                                  1/3
 ENERGY :            ENERGY (RY)                *V    (RY*A.U.)
                -3668.9362286627              ****************

 FORCES(CARTESIAN) :   N           COORD                   FORCE (RY/A.U.)
                   A1    A2    A3           -X-       -Y-       -Z-
            1   -0.021-0.021-0.021       0.000000  0.000000  0.000000
            2   -0.021-0.021 0.146       0.000000  0.000000  0.000000
            3   -0.021-0.021 0.312       0.000000  0.000000  0.000000
            4   -0.021-0.021 0.479       0.000000  0.000000  0.000000
            5   -0.021-0.021 0.646       0.000000  0.000000  0.000000
            6   -0.021-0.021 0.813       0.000000  0.000000  0.000000
            7   -0.021 0.146-0.021       0.000000  0.000000  0.000000
            8   -0.021 0.146 0.146       0.000000  0.000000  0.000000
            9   -0.021 0.146 0.312       0.000000  0.000000  0.000000
           10   -0.021 0.146 0.479       0.000000  0.000000  0.000000
           11   -0.021 0.146 0.646       0.000000  0.000000  0.000000
           12   -0.021 0.146 0.813       0.000000  0.000000  0.000000
           13   -0.021 0.312-0.021       0.000000  0.000000  0.000000
           14   -0.021 0.312 0.146       0.000000  0.000000  0.000000
           15   -0.021 0.312 0.312       0.000000  0.000000  0.000000
           16   -0.021 0.312 0.479       0.000000  0.000000  0.000000
           17   -0.021 0.312 0.646       0.000000  0.000000  0.000000
           18   -0.021 0.312 0.813       0.000000  0.000000  0.000000
           19   -0.021 0.479-0.021       0.000000  0.000000  0.000000
           20   -0.021 0.479 0.146       0.000000  0.000000  0.000000
           21   -0.021 0.479 0.312       0.000000  0.000000  0.000000
           22   -0.021 0.479 0.479       0.000000  0.000000  0.000000
           23   -0.021 0.479 0.646       0.000000  0.000000  0.000000
           24   -0.021 0.479 0.813       0.000000  0.000000  0.000000
           25   -0.021 0.646-0.021       0.000000  0.000000  0.000000
           26   -0.021 0.646 0.146       0.000000  0.000000  0.000000
           27   -0.021 0.646 0.312       0.000000  0.000000  0.000000
           28   -0.021 0.646 0.479       0.000000  0.000000  0.000000
           29   -0.021 0.646 0.646       0.000000  0.000000  0.000000
           30   -0.021 0.646 0.813       0.000000  0.000000  0.000000
           31   -0.021 0.813-0.021       0.000000  0.000000  0.000000
           32   -0.021 0.813 0.146       0.000000  0.000000  0.000000
           33   -0.021 0.813 0.312       0.000000  0.000000  0.000000
           34   -0.021 0.813 0.479       0.000000  0.000000  0.000000
           35   -0.021 0.813 0.646       0.000000  0.000000  0.000000
           36   -0.021 0.813 0.813       0.000000  0.000000  0.000000
           37    0.146-0.021-0.021       0.000000  0.000000  0.000000
           38    0.146-0.021 0.146       0.000000  0.000000  0.000000
           39    0.146-0.021 0.312       0.000000  0.000000  0.000000
           40    0.146-0.021 0.479       0.000000  0.000000  0.000000
           41    0.146-0.021 0.646       0.000000  0.000000  0.000000
           42    0.146-0.021 0.813       0.000000  0.000000  0.000000
           43    0.146 0.146-0.021       0.000000  0.000000  0.000000
           44    0.146 0.146 0.146       0.000000  0.000000  0.000000
           45    0.146 0.146 0.312       0.000000  0.000000  0.000000
           46    0.146 0.146 0.479       0.000000  0.000000  0.000000
           47    0.146 0.146 0.646       0.000000  0.000000  0.000000
           48    0.146 0.146 0.813       0.000000  0.000000  0.000000
           49    0.146 0.312-0.021       0.000000  0.000000  0.000000
           50    0.146 0.312 0.146       0.000000  0.000000  0.000000
           51    0.146 0.312 0.312       0.000000  0.000000  0.000000
           52    0.146 0.312 0.479       0.000000  0.000000  0.000000
           53    0.146 0.312 0.646       0.000000  0.000000  0.000000
           54    0.146 0.312 0.813       0.000000  0.000000  0.000000
           55    0.146 0.479-0.021       0.000000  0.000000  0.000000
           56    0.146 0.479 0.146       0.000000  0.000000  0.000000
           57    0.146 0.479 0.312       0.000000  0.000000  0.000000
           58    0.146 0.479 0.479       0.000000  0.000000  0.000000
           59    0.146 0.479 0.646       0.000000  0.000000  0.000000
           60    0.146 0.479 0.813       0.000000  0.000000  0.000000
           61    0.146 0.646-0.021       0.000000  0.000000  0.000000
           62    0.146 0.646 0.146       0.000000  0.000000  0.000000
           63    0.146 0.646 0.312       0.000000  0.000000  0.000000
           64    0.146 0.646 0.479       0.000000  0.000000  0.000000
           65    0.146 0.646 0.646       0.000000  0.000000  0.000000
           66    0.146 0.646 0.813       0.000000  0.000000  0.000000
           67    0.146 0.813-0.021       0.000000  0.000000  0.000000
           68    0.146 0.813 0.146       0.000000  0.000000  0.000000
           69    0.146 0.813 0.312       0.000000  0.000000  0.000000
           70    0.146 0.813 0.479       0.000000  0.000000  0.000000
           71    0.146 0.813 0.646       0.000000  0.000000  0.000000
           72    0.146 0.813 0.813       0.000000  0.000000  0.000000
           73    0.312-0.021-0.021       0.000000  0.000000  0.000000
           74    0.312-0.021 0.146       0.000000  0.000000  0.000000
           75    0.312-0.021 0.312       0.000000  0.000000  0.000000
           76    0.312-0.021 0.479       0.000000  0.000000  0.000000
           77    0.312-0.021 0.646       0.000000  0.000000  0.000000
           78    0.312-0.021 0.813       0.000000  0.000000  0.000000
           79    0.312 0.146-0.021       0.000000  0.000000  0.000000
           80    0.312 0.146 0.146       0.000000  0.000000  0.000000
           81    0.312 0.146 0.312       0.000000  0.000000  0.000000
           82    0.312 0.146 0.479       0.000000  0.000000  0.000000
           83    0.312 0.146 0.646       0.000000  0.000000  0.000000
           84    0.312 0.146 0.813       0.000000  0.000000  0.000000
           85    0.312 0.312-0.021       0.000000  0.000000  0.000000
           86    0.312 0.312 0.146       0.000000  0.000000  0.000000
           87    0.312 0.312 0.312       0.000000  0.000000  0.000000
           88    0.312 0.312 0.479       0.000000  0.000000  0.000000
           89    0.312 0.312 0.646       0.000000  0.000000  0.000000
           90    0.312 0.312 0.813       0.000000  0.000000  0.000000
           91    0.312 0.479-0.021       0.000000  0.000000  0.000000
           92    0.312 0.479 0.146       0.000000  0.000000  0.000000
           93    0.312 0.479 0.312       0.000000  0.000000  0.000000
           94    0.312 0.479 0.479       0.000000  0.000000  0.000000
           95    0.312 0.479 0.646       0.000000  0.000000  0.000000
           96    0.312 0.479 0.813       0.000000  0.000000  0.000000
           97    0.312 0.646-0.021       0.000000  0.000000  0.000000
           98    0.312 0.646 0.146       0.000000  0.000000  0.000000
           99    0.312 0.646 0.312       0.000000  0.000000  0.000000
          100    0.312 0.646 0.479       0.000000  0.000000  0.000000
          101    0.312 0.646 0.646       0.000000  0.000000  0.000000
          102    0.312 0.646 0.813       0.000000  0.000000  0.000000
          103    0.312 0.813-0.021       0.000000  0.000000  0.000000
          104    0.312 0.813 0.146       0.000000  0.000000  0.000000
          105    0.312 0.813 0.312       0.000000  0.000000  0.000000
          106    0.312 0.813 0.479       0.000000  0.000000  0.000000
          107    0.312 0.813 0.646       0.000000  0.000000  0.000000
          108    0.312 0.813 0.813       0.000000  0.000000  0.000000
          109    0.479-0.021-0.021       0.000000  0.000000  0.000000
          110    0.479-0.021 0.146       0.000000  0.000000  0.000000
          111    0.479-0.021 0.312       0.000000  0.000000  0.000000
          112    0.479-0.021 0.479       0.000000  0.000000  0.000000
          113    0.479-0.021 0.646       0.000000  0.000000  0.000000
          114    0.479-0.021 0.813       0.000000  0.000000  0.000000
          115    0.479 0.146-0.021       0.000000  0.000000  0.000000
          116    0.479 0.146 0.146       0.000000  0.000000  0.000000
          117    0.479 0.146 0.312       0.000000  0.000000  0.000000
          118    0.479 0.146 0.479       0.000000  0.000000  0.000000
          119    0.479 0.146 0.646       0.000000  0.000000  0.000000
          120    0.479 0.146 0.813       0.000000  0.000000  0.000000
          121    0.479 0.312-0.021       0.000000  0.000000  0.000000
          122    0.479 0.312 0.146       0.000000  0.000000  0.000000
          123    0.479 0.312 0.312       0.000000  0.000000  0.000000
          124    0.479 0.312 0.479       0.000000  0.000000  0.000000
          125    0.479 0.312 0.646       0.000000  0.000000  0.000000
          126    0.479 0.312 0.813       0.000000  0.000000  0.000000
          127    0.479 0.479-0.021       0.000000  0.000000  0.000000
          128    0.479 0.479 0.146       0.000000  0.000000  0.000000
          129    0.479 0.479 0.312       0.000000  0.000000  0.000000
          130    0.479 0.479 0.479       0.000000  0.000000  0.000000
          131    0.479 0.479 0.646       0.000000  0.000000  0.000000
          132    0.479 0.479 0.813       0.000000  0.000000  0.000000
          133    0.479 0.646-0.021       0.000000  0.000000  0.000000
          134    0.479 0.646 0.146       0.000000  0.000000  0.000000
          135    0.479 0.646 0.312       0.000000  0.000000  0.000000
          136    0.479 0.646 0.479       0.000000  0.000000  0.000000
          137    0.479 0.646 0.646       0.000000  0.000000  0.000000
          138    0.479 0.646 0.813       0.000000  0.000000  0.000000
          139    0.479 0.813-0.021       0.000000  0.000000  0.000000
          140    0.479 0.813 0.146       0.000000  0.000000  0.000000
          141    0.479 0.813 0.312       0.000000  0.000000  0.000000
          142    0.479 0.813 0.479       0.000000  0.000000  0.000000
          143    0.479 0.813 0.646       0.000000  0.000000  0.000000
          144    0.479 0.813 0.813       0.000000  0.000000  0.000000
          145    0.646-0.021-0.021       0.000000  0.000000  0.000000
          146    0.646-0.021 0.146       0.000000  0.000000  0.000000
          147    0.646-0.021 0.312       0.000000  0.000000  0.000000
          148    0.646-0.021 0.479       0.000000  0.000000  0.000000
          149    0.646-0.021 0.646       0.000000  0.000000  0.000000
          150    0.646-0.021 0.813       0.000000  0.000000  0.000000
          151    0.646 0.146-0.021       0.000000  0.000000  0.000000
          152    0.646 0.146 0.146       0.000000  0.000000  0.000000
          153    0.646 0.146 0.312       0.000000  0.000000  0.000000
          154    0.646 0.146 0.479       0.000000  0.000000  0.000000
          155    0.646 0.146 0.646       0.000000  0.000000  0.000000
          156    0.646 0.146 0.813       0.000000  0.000000  0.000000
          157    0.646 0.312-0.021       0.000000  0.000000  0.000000
          158    0.646 0.312 0.146       0.000000  0.000000  0.000000
          159    0.646 0.312 0.312       0.000000  0.000000  0.000000
          160    0.646 0.312 0.479       0.000000  0.000000  0.000000
          161    0.646 0.312 0.646       0.000000  0.000000  0.000000
          162    0.646 0.312 0.813       0.000000  0.000000  0.000000
          163    0.646 0.479-0.021       0.000000  0.000000  0.000000
          164    0.646 0.479 0.146       0.000000  0.000000  0.000000
          165    0.646 0.479 0.312       0.000000  0.000000  0.000000
          166    0.646 0.479 0.479       0.000000  0.000000  0.000000
          167    0.646 0.479 0.646       0.000000  0.000000  0.000000
          168    0.646 0.479 0.813       0.000000  0.000000  0.000000
          169    0.646 0.646-0.021       0.000000  0.000000  0.000000
          170    0.646 0.646 0.146       0.000000  0.000000  0.000000
          171    0.646 0.646 0.312       0.000000  0.000000  0.000000
          172    0.646 0.646 0.479       0.000000  0.000000  0.000000
          173    0.646 0.646 0.646       0.000000  0.000000  0.000000
          174    0.646 0.646 0.813       0.000000  0.000000  0.000000
          175    0.646 0.813-0.021       0.000000  0.000000  0.000000
          176    0.646 0.813 0.146       0.000000  0.000000  0.000000
          177    0.646 0.813 0.312       0.000000  0.000000  0.000000
          178    0.646 0.813 0.479       0.000000  0.000000  0.000000
          179    0.646 0.813 0.646       0.000000  0.000000  0.000000
          180    0.646 0.813 0.813       0.000000  0.000000  0.000000
          181    0.813-0.021-0.021       0.000000  0.000000  0.000000
          182    0.813-0.021 0.146       0.000000  0.000000  0.000000
          183    0.813-0.021 0.312       0.000000  0.000000  0.000000
          184    0.813-0.021 0.479       0.000000  0.000000  0.000000
          185    0.813-0.021 0.646       0.000000  0.000000  0.000000
          186    0.813-0.021 0.813       0.000000  0.000000  0.000000
          187    0.813 0.146-0.021       0.000000  0.000000  0.000000
          188    0.813 0.146 0.146       0.000000  0.000000  0.000000
          189    0.813 0.146 0.312       0.000000  0.000000  0.000000
          190    0.813 0.146 0.479       0.000000  0.000000  0.000000
          191    0.813 0.146 0.646       0.000000  0.000000  0.000000
          192    0.813 0.146 0.813       0.000000  0.000000  0.000000
          193    0.813 0.312-0.021       0.000000  0.000000  0.000000
          194    0.813 0.312 0.146       0.000000  0.000000  0.000000
          195    0.813 0.312 0.312       0.000000  0.000000  0.000000
          196    0.813 0.312 0.479       0.000000  0.000000  0.000000
          197    0.813 0.312 0.646       0.000000  0.000000  0.000000
          198    0.813 0.312 0.813       0.000000  0.000000  0.000000
          199    0.813 0.479-0.021       0.000000  0.000000  0.000000
          200    0.813 0.479 0.146       0.000000  0.000000  0.000000
          201    0.813 0.479 0.312       0.000000  0.000000  0.000000
          202    0.813 0.479 0.479       0.000000  0.000000  0.000000
          203    0.813 0.479 0.646       0.000000  0.000000  0.000000
          204    0.813 0.479 0.813       0.000000  0.000000  0.000000
          205    0.813 0.646-0.021       0.000000  0.000000  0.000000
          206    0.813 0.646 0.146       0.000000  0.000000  0.000000
          207    0.813 0.646 0.312       0.000000  0.000000  0.000000
          208    0.813 0.646 0.479       0.000000  0.000000  0.000000
          209    0.813 0.646 0.646       0.000000  0.000000  0.000000
          210    0.813 0.646 0.813       0.000000  0.000000  0.000000
          211    0.813 0.813-0.021       0.000000  0.000000  0.000000
          212    0.813 0.813 0.146       0.000000  0.000000  0.000000
          213    0.813 0.813 0.312       0.000000  0.000000  0.000000
          214    0.813 0.813 0.479       0.000000  0.000000  0.000000
          215    0.813 0.813 0.646       0.000000  0.000000  0.000000
          216    0.813 0.813 0.813       0.000000  0.000000  0.000000
          217    0.021 0.021 0.021       0.000000  0.000000  0.000000
          218    0.021 0.021 0.188       0.000000  0.000000  0.000000
          219    0.021 0.021 0.354       0.000000  0.000000  0.000000
          220    0.021 0.021 0.521       0.000000  0.000000  0.000000
          221    0.021 0.021 0.687       0.000000  0.000000  0.000000
          222    0.021 0.021 0.854       0.000000  0.000000  0.000000
          223    0.021 0.188 0.021       0.000000  0.000000  0.000000
          224    0.021 0.188 0.188       0.000000  0.000000  0.000000
          225    0.021 0.188 0.354       0.000000  0.000000  0.000000
          226    0.021 0.188 0.521       0.000000  0.000000  0.000000
          227    0.021 0.188 0.687       0.000000  0.000000  0.000000
          228    0.021 0.188 0.854       0.000000  0.000000  0.000000
          229    0.021 0.354 0.021       0.000000  0.000000  0.000000
          230    0.021 0.354 0.188       0.000000  0.000000  0.000000
          231    0.021 0.354 0.354       0.000000  0.000000  0.000000
          232    0.021 0.354 0.521       0.000000  0.000000  0.000000
          233    0.021 0.354 0.687       0.000000  0.000000  0.000000
          234    0.021 0.354 0.854       0.000000  0.000000  0.000000
          235    0.021 0.521 0.021       0.000000  0.000000  0.000000
          236    0.021 0.521 0.188       0.000000  0.000000  0.000000
          237    0.021 0.521 0.354       0.000000  0.000000  0.000000
          238    0.021 0.521 0.521       0.000000  0.000000  0.000000
          239    0.021 0.521 0.687       0.000000  0.000000  0.000000
          240    0.021 0.521 0.854       0.000000  0.000000  0.000000
          241    0.021 0.687 0.021       0.000000  0.000000  0.000000
          242    0.021 0.687 0.188       0.000000  0.000000  0.000000
          243    0.021 0.687 0.354       0.000000  0.000000  0.000000
          244    0.021 0.687 0.521       0.000000  0.000000  0.000000
          245    0.021 0.687 0.687       0.000000  0.000000  0.000000
          246    0.021 0.687 0.854       0.000000  0.000000  0.000000
          247    0.021 0.854 0.021       0.000000  0.000000  0.000000
          248    0.021 0.854 0.188       0.000000  0.000000  0.000000
          249    0.021 0.854 0.354       0.000000  0.000000  0.000000
          250    0.021 0.854 0.521       0.000000  0.000000  0.000000
          251    0.021 0.854 0.687       0.000000  0.000000  0.000000
          252    0.021 0.854 0.854       0.000000  0.000000  0.000000
          253    0.188 0.021 0.021       0.000000  0.000000  0.000000
          254    0.188 0.021 0.188       0.000000  0.000000  0.000000
          255    0.188 0.021 0.354       0.000000  0.000000  0.000000
          256    0.188 0.021 0.521       0.000000  0.000000  0.000000
          257    0.188 0.021 0.687       0.000000  0.000000  0.000000
          258    0.188 0.021 0.854       0.000000  0.000000  0.000000
          259    0.188 0.188 0.021       0.000000  0.000000  0.000000
          260    0.188 0.188 0.188       0.000000  0.000000  0.000000
          261    0.188 0.188 0.354       0.000000  0.000000  0.000000
          262    0.188 0.188 0.521       0.000000  0.000000  0.000000
          263    0.188 0.188 0.687       0.000000  0.000000  0.000000
          264    0.188 0.188 0.854       0.000000  0.000000  0.000000
          265    0.188 0.354 0.021       0.000000  0.000000  0.000000
          266    0.188 0.354 0.188       0.000000  0.000000  0.000000
          267    0.188 0.354 0.354       0.000000  0.000000  0.000000
          268    0.188 0.354 0.521       0.000000  0.000000  0.000000
          269    0.188 0.354 0.687       0.000000  0.000000  0.000000
          270    0.188 0.354 0.854       0.000000  0.000000  0.000000
          271    0.188 0.521 0.021       0.000000  0.000000  0.000000
          272    0.188 0.521 0.188       0.000000  0.000000  0.000000
          273    0.188 0.521 0.354       0.000000  0.000000  0.000000
          274    0.188 0.521 0.521       0.000000  0.000000  0.000000
          275    0.188 0.521 0.687       0.000000  0.000000  0.000000
          276    0.188 0.521 0.854       0.000000  0.000000  0.000000
          277    0.188 0.687 0.021       0.000000  0.000000  0.000000
          278    0.188 0.687 0.188       0.000000  0.000000  0.000000
          279    0.188 0.687 0.354       0.000000  0.000000  0.000000
          280    0.188 0.687 0.521       0.000000  0.000000  0.000000
          281    0.188 0.687 0.687       0.000000  0.000000  0.000000
          282    0.188 0.687 0.854       0.000000  0.000000  0.000000
          283    0.188 0.854 0.021       0.000000  0.000000  0.000000
          284    0.188 0.854 0.188       0.000000  0.000000  0.000000
          285    0.188 0.854 0.354       0.000000  0.000000  0.000000
          286    0.188 0.854 0.521       0.000000  0.000000  0.000000
          287    0.188 0.854 0.687       0.000000  0.000000  0.000000
          288    0.188 0.854 0.854       0.000000  0.000000  0.000000
          289    0.354 0.021 0.021       0.000000  0.000000  0.000000
          290    0.354 0.021 0.188       0.000000  0.000000  0.000000
          291    0.354 0.021 0.354       0.000000  0.000000  0.000000
          292    0.354 0.021 0.521       0.000000  0.000000  0.000000
          293    0.354 0.021 0.687       0.000000  0.000000  0.000000
          294    0.354 0.021 0.854       0.000000  0.000000  0.000000
          295    0.354 0.188 0.021       0.000000  0.000000  0.000000
          296    0.354 0.188 0.188       0.000000  0.000000  0.000000
          297    0.354 0.188 0.354       0.000000  0.000000  0.000000
          298    0.354 0.188 0.521       0.000000  0.000000  0.000000
          299    0.354 0.188 0.687       0.000000  0.000000  0.000000
          300    0.354 0.188 0.854       0.000000  0.000000  0.000000
          301    0.354 0.354 0.021       0.000000  0.000000  0.000000
          302    0.354 0.354 0.188       0.000000  0.000000  0.000000
          303    0.354 0.354 0.354       0.000000  0.000000  0.000000
          304    0.354 0.354 0.521       0.000000  0.000000  0.000000
          305    0.354 0.354 0.687       0.000000  0.000000  0.000000
          306    0.354 0.354 0.854       0.000000  0.000000  0.000000
          307    0.354 0.521 0.021       0.000000  0.000000  0.000000
          308    0.354 0.521 0.188       0.000000  0.000000  0.000000
          309    0.354 0.521 0.354       0.000000  0.000000  0.000000
          310    0.354 0.521 0.521       0.000000  0.000000  0.000000
          311    0.354 0.521 0.687       0.000000  0.000000  0.000000
          312    0.354 0.521 0.854       0.000000  0.000000  0.000000
          313    0.354 0.687 0.021       0.000000  0.000000  0.000000
          314    0.354 0.687 0.188       0.000000  0.000000  0.000000
          315    0.354 0.687 0.354       0.000000  0.000000  0.000000
          316    0.354 0.687 0.521       0.000000  0.000000  0.000000
          317    0.354 0.687 0.687       0.000000  0.000000  0.000000
          318    0.354 0.687 0.854       0.000000  0.000000  0.000000
          319    0.354 0.854 0.021       0.000000  0.000000  0.000000
          320    0.354 0.854 0.188       0.000000  0.000000  0.000000
          321    0.354 0.854 0.354       0.000000  0.000000  0.000000
          322    0.354 0.854 0.521       0.000000  0.000000  0.000000
          323    0.354 0.854 0.687       0.000000  0.000000  0.000000
          324    0.354 0.854 0.854       0.000000  0.000000  0.000000
          325    0.521 0.021 0.021       0.000000  0.000000  0.000000
          326    0.521 0.021 0.188       0.000000  0.000000  0.000000
          327    0.521 0.021 0.354       0.000000  0.000000  0.000000
          328    0.521 0.021 0.521       0.000000  0.000000  0.000000
          329    0.521 0.021 0.687       0.000000  0.000000  0.000000
          330    0.521 0.021 0.854       0.000000  0.000000  0.000000
          331    0.521 0.188 0.021       0.000000  0.000000  0.000000
          332    0.521 0.188 0.188       0.000000  0.000000  0.000000
          333    0.521 0.188 0.354       0.000000  0.000000  0.000000
          334    0.521 0.188 0.521       0.000000  0.000000  0.000000
          335    0.521 0.188 0.687       0.000000  0.000000  0.000000
          336    0.521 0.188 0.854       0.000000  0.000000  0.000000
          337    0.521 0.354 0.021       0.000000  0.000000  0.000000
          338    0.521 0.354 0.188       0.000000  0.000000  0.000000
          339    0.521 0.354 0.354       0.000000  0.000000  0.000000
          340    0.521 0.354 0.521       0.000000  0.000000  0.000000
          341    0.521 0.354 0.687       0.000000  0.000000  0.000000
          342    0.521 0.354 0.854       0.000000  0.000000  0.000000
          343    0.521 0.521 0.021       0.000000  0.000000  0.000000
          344    0.521 0.521 0.188       0.000000  0.000000  0.000000
          345    0.521 0.521 0.354       0.000000  0.000000  0.000000
          346    0.521 0.521 0.521       0.000000  0.000000  0.000000
          347    0.521 0.521 0.687       0.000000  0.000000  0.000000
          348    0.521 0.521 0.854       0.000000  0.000000  0.000000
          349    0.521 0.687 0.021       0.000000  0.000000  0.000000
          350    0.521 0.687 0.188       0.000000  0.000000  0.000000
          351    0.521 0.687 0.354       0.000000  0.000000  0.000000
          352    0.521 0.687 0.521       0.000000  0.000000  0.000000
          353    0.521 0.687 0.687       0.000000  0.000000  0.000000
          354    0.521 0.687 0.854       0.000000  0.000000  0.000000
          355    0.521 0.854 0.021       0.000000  0.000000  0.000000
          356    0.521 0.854 0.188       0.000000  0.000000  0.000000
          357    0.521 0.854 0.354       0.000000  0.000000  0.000000
          358    0.521 0.854 0.521       0.000000  0.000000  0.000000
          359    0.521 0.854 0.687       0.000000  0.000000  0.000000
          360    0.521 0.854 0.854       0.000000  0.000000  0.000000
          361    0.687 0.021 0.021       0.000000  0.000000  0.000000
          362    0.687 0.021 0.188       0.000000  0.000000  0.000000
          363    0.687 0.021 0.354       0.000000  0.000000  0.000000
          364    0.687 0.021 0.521       0.000000  0.000000  0.000000
          365    0.687 0.021 0.687       0.000000  0.000000  0.000000
          366    0.687 0.021 0.854       0.000000  0.000000  0.000000
          367    0.687 0.188 0.021       0.000000  0.000000  0.000000
          368    0.687 0.188 0.188       0.000000  0.000000  0.000000
          369    0.687 0.188 0.354       0.000000  0.000000  0.000000
          370    0.687 0.188 0.521       0.000000  0.000000  0.000000
          371    0.687 0.188 0.687       0.000000  0.000000  0.000000
          372    0.687 0.188 0.854       0.000000  0.000000  0.000000
          373    0.687 0.354 0.021       0.000000  0.000000  0.000000
          374    0.687 0.354 0.188       0.000000  0.000000  0.000000
          375    0.687 0.354 0.354       0.000000  0.000000  0.000000
          376    0.687 0.354 0.521       0.000000  0.000000  0.000000
          377    0.687 0.354 0.687       0.000000  0.000000  0.000000
          378    0.687 0.354 0.854       0.000000  0.000000  0.000000
          379    0.687 0.521 0.021       0.000000  0.000000  0.000000
          380    0.687 0.521 0.188       0.000000  0.000000  0.000000
          381    0.687 0.521 0.354       0.000000  0.000000  0.000000
          382    0.687 0.521 0.521       0.000000  0.000000  0.000000
          383    0.687 0.521 0.687       0.000000  0.000000  0.000000
          384    0.687 0.521 0.854       0.000000  0.000000  0.000000
          385    0.687 0.687 0.021       0.000000  0.000000  0.000000
          386    0.687 0.687 0.188       0.000000  0.000000  0.000000
          387    0.687 0.687 0.354       0.000000  0.000000  0.000000
          388    0.687 0.687 0.521       0.000000  0.000000  0.000000
          389    0.687 0.687 0.687       0.000000  0.000000  0.000000
          390    0.687 0.687 0.854       0.000000  0.000000  0.000000
          391    0.687 0.854 0.021       0.000000  0.000000  0.000000
          392    0.687 0.854 0.188       0.000000  0.000000  0.000000
          393    0.687 0.854 0.354       0.000000  0.000000  0.000000
          394    0.687 0.854 0.521       0.000000  0.000000  0.000000
          395    0.687 0.854 0.687       0.000000  0.000000  0.000000
          396    0.687 0.854 0.854       0.000000  0.000000  0.000000
          397    0.854 0.021 0.021       0.000000  0.000000  0.000000
          398    0.854 0.021 0.188       0.000000  0.000000  0.000000
          399    0.854 0.021 0.354       0.000000  0.000000  0.000000
          400    0.854 0.021 0.521       0.000000  0.000000  0.000000
          401    0.854 0.021 0.687       0.000000  0.000000  0.000000
          402    0.854 0.021 0.854       0.000000  0.000000  0.000000
          403    0.854 0.188 0.021       0.000000  0.000000  0.000000
          404    0.854 0.188 0.188       0.000000  0.000000  0.000000
          405    0.854 0.188 0.354       0.000000  0.000000  0.000000
          406    0.854 0.188 0.521       0.000000  0.000000  0.000000
          407    0.854 0.188 0.687       0.000000  0.000000  0.000000
          408    0.854 0.188 0.854       0.000000  0.000000  0.000000
          409    0.854 0.354 0.021       0.000000  0.000000  0.000000
          410    0.854 0.354 0.188       0.000000  0.000000  0.000000
          411    0.854 0.354 0.354       0.000000  0.000000  0.000000
          412    0.854 0.354 0.521       0.000000  0.000000  0.000000
          413    0.854 0.354 0.687       0.000000  0.000000  0.000000
          414    0.854 0.354 0.854       0.000000  0.000000  0.000000
          415    0.854 0.521 0.021       0.000000  0.000000  0.000000
          416    0.854 0.521 0.188       0.000000  0.000000  0.000000
          417    0.854 0.521 0.354       0.000000  0.000000  0.000000
          418    0.854 0.521 0.521       0.000000  0.000000  0.000000
          419    0.854 0.521 0.687       0.000000  0.000000  0.000000
          420    0.854 0.521 0.854       0.000000  0.000000  0.000000
          421    0.854 0.687 0.021       0.000000  0.000000  0.000000
          422    0.854 0.687 0.188       0.000000  0.000000  0.000000
          423    0.854 0.687 0.354       0.000000  0.000000  0.000000
          424    0.854 0.687 0.521       0.000000  0.000000  0.000000
          425    0.854 0.687 0.687       0.000000  0.000000  0.000000
          426    0.854 0.687 0.854       0.000000  0.000000  0.000000
          427    0.854 0.854 0.021       0.000000  0.000000  0.000000
          428    0.854 0.854 0.188       0.000000  0.000000  0.000000
          429    0.854 0.854 0.354       0.000000  0.000000  0.000000
          430    0.854 0.854 0.521       0.000000  0.000000  0.000000
          431    0.854 0.854 0.687       0.000000  0.000000  0.000000
          432    0.854 0.854 0.854       0.000000  0.000000  0.000000

 STRESS(CARTESIAN) :                         SIGMA * V (RY)
              -XX-      -YY-      -ZZ-      -XY-      -YZ-      -ZX-
         ******************************  0.000000  0.000000  0.000000
 TIME FOR EWALD CALCULATION:       5.255


 K POINT GENERATION:
 ------------------
     1 K POINTS GENERATED BY PROGRAM FROM PARAMETERS :
    N =    1    1    1      S =  0.00  0.00  0.00      NB =  864

    I       W                 RK                      RKCAR            EKIN

    1     1.0000000     0.0000  0.0000  0.0000     0.000  0.000  0.000     0.000

 HAMILTON MATRIX DIMENSIONS:
 ---------------------------
                    K-POINT                    DIMENSION
 TIME FOR GSPACE SETUP:      21.440
   1        0.0000    0.0000    0.0000            119317


 SCREENING :
 -----------

  MAX AND MIN OF CHARGE DENSITY  3741.8404  384.1867
  MAX AND MIN COMPLEX COMPONENT      0.0       0.0    
 TIME FOR VELECT:       0.534

----------------- DIRECT MINIMIZATION OF ENERGY FUNCTIONAL -----------------
 TIME FOR GSPACE SETUP:       0.143

 MEMORY USAGE:
 ---------------------------
                    STRUCTURE               Mb/proc
                                  =
            est. executable size  =     12.000000
            FFT structure         =    126.328125
            pot decl read_pseudo  =      0.453857
            pot_gspace            =     15.007080
            vout                  =      0.056732
            k_gspace              =      0.042862
            wavefunction- all k   =      6.232147
            mixing in scfloop     =      2.382751
            real space NON-local  =      0.227356
 +  start guess memory
            glist-to map vloc     =      0.062500
            dense ham             =      0.062500
            vnlsub map Vnon-loc   =      6.750000
 or +  diagonalization memory
            wf copy in CG         =     31.160736
            occupied space in CG  =     23.045685

 Estimated total memory usage:    216.937 MBytes / proc
 
 START GUESS SIZE   941
 PROCESSOR GRID  16 x  16 BLOCKSIZE  32

 Eigenvalues from submatrix diagonalization:
 -------------------------------------------
  -0.01890134684636  -0.01890134684636  -0.01890134684636  -0.01890134684636
  -0.01890134684636  -0.01890134684636  -0.00000000142172   0.01183267403380
   0.01183267403380   0.01183267403380   0.01183267403380   0.01183267403380
   0.01183267403380   0.01183267403380   0.01183267403380   0.03889813300106
   0.03889813300106   0.03889813300106   0.03889813300106   0.03889813300106
   0.03889813300106   0.03889813300106   0.03889813300106   0.03889813300106
   0.03889813300106   0.03889813300106   0.03889813300106   0.05381401996825
   0.05381401996825   0.05381401996825   0.05381401996825   0.05381401996825
   0.05381401996825   0.05381401996825   0.05381401996825   0.05381401996825
   0.05381401996825   0.05381401996825   0.05381401996825   0.05381401996825
   0.05381401996825   0.05381401996825   0.05381401996825   0.05381401996825
   0.05381401996825   0.05381401996825   0.05381401996825   0.05381401996825
   0.05381401996825   0.05381401996825   0.05381401996825   0.08881396521453
   0.08881396521453   0.08881396521453   0.08881396521453   0.08881396521453
   0.08881396521453   0.08957266617450   0.08957266617450   0.08957266617450
   0.08957266617450   0.08957266617450   0.08957266617450   0.08957266617450
   0.08957266617450   0.12550312810991   0.12550312810991   0.12550312810991
   0.12550312810991   0.12550312810991   0.12550312810991   0.12550312810991
   0.12550312810991   0.12550312810991   0.12550312810991   0.12550312810991
   0.12550312810991   0.12550312810991   0.12550312810991   0.12550312810991
   0.12550312810991   0.12550312810991   0.12550312810991   0.12550312810991
   0.12550312810991   0.12550312810991   0.12550312810991   0.12550312810991
   0.12550312810991   0.14165004181746   0.14165004181746   0.14165004181746
   0.14165004181746   0.14165004181746   0.14165004181746   0.14165004181746
   0.14165004181746   0.14165004181746   0.14165004181746   0.14165004181746
   0.14165004181746   0.14165004181746   0.14165004181746   0.14165004181746
   0.14165004181746   0.14165004181746   0.14165004181746   0.14165004181746
   0.14165004181746   0.14165004181746   0.14165004181746   0.14165004181746
   0.14165004181746   0.14656597600952   0.14656597600952   0.14656597600952
   0.14656597600952   0.14656597600952   0.14656597600952   0.14656597600952
   0.14656597600952   0.14656597600952   0.14656597600952   0.14656597600952
   0.14656597600952   0.14656597600952   0.14656597600952   0.14656597600952
   0.14656597600952   0.14656597600952   0.14656597600952   0.14656597600952
   0.14656597600952   0.14656597600952   0.14656597600952   0.14656597600952
   0.14656597600952   0.16075813745037   0.16075813745037   0.16075813745037
   0.16075813745037   0.19209671550043   0.19209671550043   0.19209671550043
   0.19209671550043   0.19209671550043   0.19209671550043   0.19209671550043
   0.19209671550043   0.19209671550043   0.19209671550043   0.19209671550043
   0.19209671550043   0.19209671550043   0.19209671550043   0.19209671550043
   0.19209671550043   0.19209671550043   0.19209671550043   0.19209671550043
   0.19209671550043   0.19209671550043   0.19209671550043   0.19209671550043
   0.19209671550043   0.21319864531535   0.21319864531535   0.21319864531535
   0.21319864531535   0.21319864531535   0.21319864531535   0.21319864531535
   0.21319864531535   0.21319864531535   0.21319864531535   0.21319864531535
   0.21319864531535   0.21494919222990   0.21494919222990   0.21494919222990
   0.21494919222990   0.21494919222990   0.21494919222990   0.21494919222990
   0.21494919222990   0.21494919222990   0.21494919222990   0.21494919222990
   0.21494919222990   0.21494919222990   0.21494919222990   0.21494919222990
   0.21494919222990   0.21494919222990   0.21494919222990   0.21494919222990
   0.21494919222990   0.21494919222990   0.21494919222990   0.21494919222990
   0.21494919222990   0.26588208540125   0.26588208540125   0.26588208540125
   0.26588208540125   0.26588208540125   0.26588208540125   0.29593430974169
   0.29593430974169   0.29593430974169   0.29593430974169   0.29593430974169
   0.29593430974169   0.29593430974169   0.29593430974169   0.29593430974169
   0.29593430974169   0.29593430974169   0.29593430974169   0.29593430974169
   0.29593430974169   0.29593430974169   0.29593430974169   0.29593430974169
   0.29593430974169   0.29593430974169   0.29593430974169   0.29593430974169
   0.29593430974169   0.29593430974169   0.29593430974169   0.34829651309723
   0.34829651309723   0.34829651309723   0.34829651309723   0.34829651309723
   0.34829651309723   0.34829651309723   0.34829651309723   0.34829651309723
   0.34829651309723   0.34829651309723   0.34829651309723   0.36720976186886
   0.36720976186886   0.36720976186886   0.36720976186886   0.36720976186886
   0.36720976186886   0.36720976186886   0.36720976186886   0.36720976186886
   0.36720976186886   0.36720976186886   0.36720976186886   0.36720976186886
   0.36720976186886   0.36720976186886   0.36720976186886   0.36720976186886
   0.36720976186886   0.36720976186886   0.36720976186886   0.36720976186886
   0.36720976186886   0.36720976186886   0.36720976186886   0.37512742698070
   0.37512742698070   0.37512742698070   0.37512742698070   0.37512742698070
   0.37512742698070   0.37512742698070   0.37512742698070   0.37512742698070
   0.37512742698070   0.37512742698070   0.37512742698070   0.37512743367969
   0.37512743367969   0.37512743367969   0.37512743367969   0.37512743367969
   0.37512743367969   0.37512743367969   0.37512743367969   0.37512743367969
   0.37512743367969   0.37512743367969   0.37512743367969   0.38025837199789
   0.38025837199789   0.38025837199789   0.38025837199789   0.38025837199789
   0.38025837199789   0.38025837199789   0.38025837199789   0.38025837199789
   0.38025837199789   0.38025837199789   0.38025837199789   0.38025837199789
   0.38025837199789   0.38025837199789   0.38025837199789   0.38025837199789
   0.38025837199789   0.38025837199789   0.38025837199789   0.38025837199789
   0.38025837199789   0.38025837199789   0.38025837199789   0.40487595924903
   0.40487595924903   0.40487595924903   0.40487595924903   0.41683755755291
   0.41683755755291   0.41683755755291   0.41683755755291   0.41683755755291
   0.41683755755291   0.41683755755291   0.41683755755291   0.41683755755291
   0.41683755755291   0.41683755755291   0.41683755755291   0.41683755755291
   0.41683755755291   0.41683755755291   0.41683755755291   0.41683755755291
   0.41683755755291   0.41683755755291   0.41683755755291   0.41683755755291
   0.41683755755291   0.41683755755291   0.41683755755291   0.46085179278871
   0.46085179278871   0.46085179278871   0.46085179278871   0.46085179278871
   0.46085179278871   0.46085179278871   0.46085179278871   0.46085179278871
   0.46085179278871   0.46085179278871   0.46085179278871   0.46085179278871
   0.46085179278871   0.46085179278871   0.46085179278871   0.46085179278871
   0.46085179278871   0.46085179278871   0.46085179278871   0.46085179278871
   0.46085179278871   0.46085179278871   0.46085179278871   0.49646689300914
   0.49646689300914   0.49646689300914   0.49646689300914   0.49646689300914
   0.49646689300914   0.53830528246900   0.53830528246900   0.53830528246900
   0.53830528246900   0.53830528246900   0.53830528246900   0.53830528246900
   0.53830528246900   0.55683360719987   0.55683360719987   0.55683360719987
   0.55683360719987   0.55683360719987   0.55683360719987   0.55683360719987
   0.55683360719987   0.55683360719987   0.55683360719987   0.55683360719987
   0.55683360719987   0.55683360719987   0.55683360719987   0.55683360719987
   0.55683360719987   0.55683360719987   0.55683360719987   0.55683360719987
   0.55683360719987   0.55683360719987   0.55683360719987   0.55683360719987
   0.55683360719987   0.58220005459274   0.58220005459274   0.58220005459274
   0.58220005459274   0.58220005459274   0.58220005459274   0.58220005459274
   0.58220005459274   0.58220005459274   0.58220005459274   0.58220005459274
   0.58220005459274   0.61399664937775   0.61399664937775   0.61399664937775
   0.61399664937775   0.61399664937775   0.61399664937775   0.61399664937775
   0.61399664937775   0.61399664937775   0.61399664937775   0.61399664937775
   0.61399664937775   0.61399664937775   0.61399664937775   0.61399664937775
   0.61399664937775   0.61399664937775   0.61399664937775   0.61399664937775
   0.61399664937775   0.61399664937775   0.61399664937775   0.61399664937775
   0.61399664937775   0.65335075140472   0.65335075140472   0.65335075140472
   0.65335075140472   0.65335075140472   0.65335075140472   0.65335075140472
   0.65335075140472   0.65335075140472   0.65335075140472   0.65335075140472
   0.65335075140472   0.65335075140472   0.65335075140472   0.65335075140472
   0.65335075140472   0.65335075140472   0.65335075140472   0.65335075140472
   0.65335075140472   0.65335075140472   0.65335075140472   0.65335075140472
   0.65335075140472   0.66505659561831   0.66505659561831   0.66505659561831
   0.66505659561831   0.66505659561831   0.66505659561831   0.66505659561831
   0.66505659561831   0.66505659561831   0.66505659561831   0.66505659561831
   0.66505659561831   0.66505659561831   0.66505659561831   0.66505659561831
   0.66505659561831   0.66505659561831   0.66505659561831   0.66505659561831
   0.66505659561831   0.66505659561831   0.66505659561831   0.66505659561831
   0.66505659561831   0.66639311807385   0.66639311807385   0.66639311807385
   0.66639311807385   0.66639311807385   0.66639311807385   0.66639311807385
   0.66639311807385   0.66639311807385   0.66639311807385   0.66639311807385
   0.66639311807385   0.66639311807385   0.66639311807385   0.66639311807385
   0.66639311807385   0.66639311807385   0.66639311807385   0.66639311807385
   0.66639311807385   0.66639311807385   0.66639311807385   0.66639311807385
   0.66639311807385   0.68368991364001   0.68368991364001   0.68368991364001
   0.68368991364001   0.68368991364001   0.68368991364001   0.68743181610978
   0.68743181610978   0.68743181610978   0.68743181610978   0.68743181610978
   0.68743181610978   0.68743181610978   0.68743181610978   0.68743181610978
   0.68743181610978   0.68743181610978   0.68743181610978   0.68743181610978
   0.68743181610978   0.68743181610978   0.68743181610978   0.68743181610978
   0.68743181610978   0.68743181610978   0.68743181610978   0.68743181610978
   0.68743181610978   0.68743181610978   0.68743181610978   0.71028637622556
   0.71028637622556   0.71028637622556   0.71028637622556   0.71028637622556
   0.71028637622556   0.71028637622556   0.71028637622556   0.71028637622556
   0.71028637622556   0.71028637622556   0.71028637622556   0.71474117195271
   0.71474117195271   0.71474117195271   0.71474117195271   0.71474117195271
   0.71474117195271   0.71474117195271   0.71474117195271   0.71474117195271
   0.71474117195271   0.71474117195271   0.71474117195271   0.71474117195271
   0.71474117195271   0.71474117195271   0.71474117195271   0.71474117195271
   0.71474117195271   0.71474117195271   0.71474117195271   0.71474117195271
   0.71474117195271   0.71474117195271   0.71474117195271   0.71686534840867
   0.71686534840867   0.71686534840867   0.71686534840867   0.71686534840867
   0.71686534840867   0.71686534840867   0.71686534840867   0.71686534840867
   0.71686534840867   0.71686534840867   0.71686534840867   0.71686534840867
   0.71686534840867   0.71686534840867   0.71686534840867   0.71686534840867
   0.71686534840867   0.71686534840867   0.71686534840867   0.71686534840867
   0.71686534840867   0.71686534840867   0.71686534840867   0.72509341798191
   0.72509341798191   0.72509341798191   0.72509341798191   0.72509341798191
   0.72509341798191   0.72509341798191   0.72509341798191   0.72509341798191
   0.72509341798191   0.72509341798191   0.72509341798191   0.75530619034813
   0.75530619034813   0.75530619034813   0.75530619034813   0.75530619034813
   0.75530619034813   0.75530619034813   0.75530619034813   0.75530619034813
   0.75530619034813   0.75530619034813   0.75530619034813   0.76651151272689
   0.76651151272689   0.76651151272689   0.76651151272689   0.76651151272689
   0.76651151272689   0.76651151272689   0.76651151272689   0.76651151272689
   0.76651151272689   0.76651151272689   0.76651151272689   0.76992326210888
   0.76992326210888   0.76992326210888   0.76992326210888   0.76992326210888
   0.76992326210888   0.76992326210888   0.76992326210888   0.76992326210888
   0.76992326210888   0.76992326210888   0.76992326210888   0.76992326210888
   0.76992326210888   0.76992326210888   0.76992326210888   0.76992326210888
   0.76992326210888   0.76992326210888   0.76992326210888   0.76992326210888
   0.76992326210888   0.76992326210888   0.76992326210888   0.79758460305228
   0.79758460305228   0.79758460305228   0.79758460305228   0.79758460305228
   0.79758460305228   0.79758460305228   0.79758460305228   0.79758460305228
   0.79758460305228   0.79758460305228   0.79758460305228   0.79758460305228
   0.79758460305228   0.79758460305228   0.79758460305228   0.79758460305228
   0.79758460305228   0.79758460305228   0.79758460305228   0.79758460305228
   0.79758460305228   0.79758460305228   0.79758460305228   0.80270852082759
   0.80270852082759   0.80270852082759   0.80270852082759   0.80270852082759
   0.80270852082759   0.80270852082759   0.80270852082759   0.80794410408907
   0.80794410408907   0.80794410408907   0.80794410408907   0.80794410408907
   0.80794410408907   0.80794410408907   0.80794410408907   0.80794410408907
   0.80794410408907   0.80794410408907   0.80794410408907   0.80794410408907
   0.80794410408907   0.80794410408907   0.80794410408907   0.80794410408907
   0.80794410408907   0.80794410408907   0.80794410408907   0.80794410408907
   0.80794410408907   0.80794410408907   0.80794410408907   0.81252638162089
   0.81252638162089   0.81252638162089   0.81252638162089   0.81252638162089
   0.81252638162089   0.81252638162089   0.81252638162089   0.81252638162089
   0.81252638162089   0.81252638162089   0.81252638162089   0.81252638162089
   0.81252638162089   0.81252638162089   0.81252638162089   0.81252638162089
   0.81252638162089   0.81252638162089   0.81252638162089   0.81252638162089
   0.81252638162089   0.81252638162089   0.81252638162089   0.83483266279277
   0.83483266279277   0.83483266279277   0.83483266279277   0.83483266279277
   0.83483266279277   0.83483266279277   0.83483266279277   0.83483266279277
   0.83483266279277   0.83483266279277   0.83483266279277   0.83483266279277
   0.83483266279277   0.83483266279277   0.83483266279277   0.83483266279277
   0.83483266279277   0.83483266279277   0.83483266279277   0.83483266279277
   0.83483266279277   0.83483266279277   0.83483266279277   0.84939109158358
   0.84939109158358   0.84939109158358   0.84939109158358   0.84939109158358
   0.84939109158358   0.84939109158358   0.84939109158358   0.84939109158358
   0.84939109158358   0.84939109158358   0.84939109158358   0.88048571916603
   0.88048571916603   0.88048571916603   0.88048571916603   0.88048571916603
   0.88048571916603   0.88048571916603   0.88048571916603   0.88048571916603
   0.88048571916603   0.88048571916603   0.88048571916603   0.88048571916603
   0.88048571916603   0.88048571916603   0.88048571916603   0.88048571916603
   0.88048571916603   0.88048571916603   0.88048571916603   0.88048571916603
   0.88048571916603   0.88048571916603   0.88048571916603   0.93102857696625
   0.93102857696625   0.93102857696625   0.93102857696625   0.93102857696625
   0.93102857696625   0.94072790580728   0.94072790580728   0.94072790580728
   0.94072790580728   0.94072790580728   0.94072790580728   0.96853211613839
   0.96853211613839   0.96853211613839   0.96853211613839   0.96853211613839
   0.96853211613839   0.96853211613839   0.96853211613839   0.96853211613839
   0.96853211613839   0.96853211613839   0.96853211613839   0.96853211613839
   0.96853211613839   0.96853211613839   0.96853211613839   0.96853211613839
   0.96853211613839   0.96853211613839   0.96853211613839   0.96853211613839
   0.96853211613839   0.96853211613839   0.96853211613839   0.98674188373543
   0.98674188373543   0.98674188373543   0.98674188373543   0.98674188373543
   0.98674188373543   1.01553546139433   1.01553546139433   1.01553546139433
   1.01553546139433   1.01553546139433   1.01553546139433   1.01553546139433
   1.01553546139433   1.01553546139433   1.01553546139433   1.01553546139433
   1.01553546139433   1.03401842055605   1.03401842055605   1.03401842055605
   1.03401842055605   1.03401842055605   1.03401842055605   1.04761534312392
   1.04761534312392   1.04761534312392   1.04761534312392   1.04761534312392
   1.04761534312392
 START GUESS SIZE  941 TOOK     4.12 SECONDS FOR DIAG, AND    13.39 TOTAL
 337.136323928833008  CGEMIN TIME

 EIGENVALUES FROM SUBMATRIX DIAGONALIZATION:


 KPOINT:   1
   -0.018901   -0.018901   -0.018901   -0.018901   -0.018901
   -0.018901    0.000000    0.011833    0.011833    0.011833
    0.011833    0.011833    0.011833    0.011833    0.011833
    0.038898    0.038898    0.038898    0.038898    0.038898
    0.038898    0.038898    0.038898    0.038898    0.038898
    0.038898    0.038898    0.053814    0.053814    0.053814
    0.053814    0.053814    0.053814    0.053814    0.053814
    0.053814    0.053814    0.053814    0.053814    0.053814
    0.053814    0.053814    0.053814    0.053814    0.053814
    0.053814    0.053814    0.053814    0.053814    0.053814
    0.053814    0.088814    0.088814    0.088814    0.088814
    0.088814    0.088814    0.089573    0.089573    0.089573
    0.089573    0.089573    0.089573    0.089573    0.089573
    0.125503    0.125503    0.125503    0.125503    0.125503
    0.125503    0.125503    0.125503    0.125503    0.125503
    0.125503    0.125503    0.125503    0.125503    0.125503
    0.125503    0.125503    0.125503    0.125503    0.125503
    0.125503    0.125503    0.125503    0.125503    0.141650
    0.141650    0.141650    0.141650    0.141650    0.141650
    0.141650    0.141650    0.141650    0.141650    0.141650
    0.141650    0.141650    0.141650    0.141650    0.141650
    0.141650    0.141650    0.141650    0.141650    0.141650
    0.141650    0.141650    0.141650    0.146566    0.146566
    0.146566    0.146566    0.146566    0.146566    0.146566
    0.146566    0.146566    0.146566    0.146566    0.146566
    0.146566    0.146566    0.146566    0.146566    0.146566
    0.146566    0.146566    0.146566    0.146566    0.146566
    0.146566    0.146566    0.160758    0.160758    0.160758
    0.160758    0.192097    0.192097    0.192097    0.192097
    0.192097    0.192097    0.192097    0.192097    0.192097
    0.192097    0.192097    0.192097    0.192097    0.192097
    0.192097    0.192097    0.192097    0.192097    0.192097
    0.192097    0.192097    0.192097    0.192097    0.192097
    0.213199    0.213199    0.213199    0.213199    0.213199
    0.213199    0.213199    0.213199    0.213199    0.213199
    0.213199    0.213199    0.214949    0.214949    0.214949
    0.214949    0.214949    0.214949    0.214949    0.214949
    0.214949    0.214949    0.214949    0.214949    0.214949
    0.214949    0.214949    0.214949    0.214949    0.214949
    0.214949    0.214949    0.214949    0.214949    0.214949
    0.214949    0.265882    0.265882    0.265882    0.265882
    0.265882    0.265882    0.295934    0.295934    0.295934
    0.295934    0.295934    0.295934    0.295934    0.295934
    0.295934    0.295934    0.295934    0.295934    0.295934
    0.295934    0.295934    0.295934    0.295934    0.295934
    0.295934    0.295934    0.295934    0.295934    0.295934
    0.295934    0.348297    0.348297    0.348297    0.348297
    0.348297    0.348297    0.348297    0.348297    0.348297
    0.348297    0.348297    0.348297    0.367210    0.367210
    0.367210    0.367210    0.367210    0.367210    0.367210
    0.367210    0.367210    0.367210    0.367210    0.367210
    0.367210    0.367210    0.367210    0.367210    0.367210
    0.367210    0.367210    0.367210    0.367210    0.367210
    0.367210    0.367210    0.375127    0.375127    0.375127
    0.375127    0.375127    0.375127    0.375127    0.375127
    0.375127    0.375127    0.375127    0.375127    0.375127
    0.375127    0.375127    0.375127    0.375127    0.375127
    0.375127    0.375127    0.375127    0.375127    0.375127
    0.375127    0.380258    0.380258    0.380258    0.380258
    0.380258    0.380258    0.380258    0.380258    0.380258
    0.380258    0.380258    0.380258    0.380258    0.380258
    0.380258    0.380258    0.380258    0.380258    0.380258
    0.380258    0.380258    0.380258    0.380258    0.380258
    0.404876    0.404876    0.404876    0.404876    0.416838
    0.416838    0.416838    0.416838    0.416838    0.416838
    0.416838    0.416838    0.416838    0.416838    0.416838
    0.416838    0.416838    0.416838    0.416838    0.416838
    0.416838    0.416838    0.416838    0.416838    0.416838
    0.416838    0.416838    0.416838    0.460852    0.460852
    0.460852    0.460852    0.460852    0.460852    0.460852
    0.460852    0.460852    0.460852    0.460852    0.460852
    0.460852    0.460852    0.460852    0.460852    0.460852
    0.460852    0.460852    0.460852    0.460852    0.460852
    0.460852    0.460852    0.496467    0.496467    0.496467
    0.496467    0.496467    0.496467    0.538305    0.538305
    0.538305    0.538305    0.538305    0.538305    0.538305
    0.538305    0.556834    0.556834    0.556834    0.556834
    0.556834    0.556834    0.556834    0.556834    0.556834
    0.556834    0.556834    0.556834    0.556834    0.556834
    0.556834    0.556834    0.556834    0.556834    0.556834
    0.556834    0.556834    0.556834    0.556834    0.556834
    0.582200    0.582200    0.582200    0.582200    0.582200
    0.582200    0.582200    0.582200    0.582200    0.582200
    0.582200    0.582200    0.613997    0.613997    0.613997
    0.613997    0.613997    0.613997    0.613997    0.613997
    0.613997    0.613997    0.613997    0.613997    0.613997
    0.613997    0.613997    0.613997    0.613997    0.613997
    0.613997    0.613997    0.613997    0.613997    0.613997
    0.613997    0.653351    0.653351    0.653351    0.653351
    0.653351    0.653351    0.653351    0.653351    0.653351
    0.653351    0.653351    0.653351    0.653351    0.653351
    0.653351    0.653351    0.653351    0.653351    0.653351
    0.653351    0.653351    0.653351    0.653351    0.653351
    0.665057    0.665057    0.665057    0.665057    0.665057
    0.665057    0.665057    0.665057    0.665057    0.665057
    0.665057    0.665057    0.665057    0.665057    0.665057
    0.665057    0.665057    0.665057    0.665057    0.665057
    0.665057    0.665057    0.665057    0.665057    0.666393
    0.666393    0.666393    0.666393    0.666393    0.666393
    0.666393    0.666393    0.666393    0.666393    0.666393
    0.666393    0.666393    0.666393    0.666393    0.666393
    0.666393    0.666393    0.666393    0.666393    0.666393
    0.666393    0.666393    0.666393    0.683690    0.683690
    0.683690    0.683690    0.683690    0.683690    0.687432
    0.687432    0.687432    0.687432    0.687432    0.687432
    0.687432    0.687432    0.687432    0.687432    0.687432
    0.687432    0.687432    0.687432    0.687432    0.687432
    0.687432    0.687432    0.687432    0.687432    0.687432
    0.687432    0.687432    0.687432    0.710286    0.710286
    0.710286    0.710286    0.710286    0.710286    0.710286
    0.710286    0.710286    0.710286    0.710286    0.710286
    0.714741    0.714741    0.714741    0.714741    0.714741
    0.714741    0.714741    0.714741    0.714741    0.714741
    0.714741    0.714741    0.714741    0.714741    0.714741
    0.714741    0.714741    0.714741    0.714741    0.714741
    0.714741    0.714741    0.714741    0.714741    0.716865
    0.716865    0.716865    0.716865    0.716865    0.716865
    0.716865    0.716865    0.716865    0.716865    0.716865
    0.716865    0.716865    0.716865    0.716865    0.716865
    0.716865    0.716865    0.716865    0.716865    0.716865
    0.716865    0.716865    0.716865    0.725093    0.725093
    0.725093    0.725093    0.725093    0.725093    0.725093
    0.725093    0.725093    0.725093    0.725093    0.725093
    0.755306    0.755306    0.755306    0.755306    0.755306
    0.755306    0.755306    0.755306    0.755306    0.755306
    0.755306    0.755306    0.766512    0.766512    0.766512
    0.766512    0.766512    0.766512    0.766512    0.766512
    0.766512    0.766512    0.766512    0.766512    0.769923
    0.769923    0.769923    0.769923    0.769923    0.769923
    0.769923    0.769923    0.769923    0.769923    0.769923
    0.769923    0.769923    0.769923    0.769923    0.769923
    0.769923    0.769923    0.769923    0.769923    0.769923
    0.769923    0.769923    0.769923    0.797585    0.797585
    0.797585    0.797585    0.797585    0.797585    0.797585
    0.797585    0.797585    0.797585    0.797585    0.797585
    0.797585    0.797585    0.797585    0.797585    0.797585
    0.797585    0.797585    0.797585    0.797585    0.797585
    0.797585    0.797585    0.802709    0.802709    0.802709
    0.802709    0.802709    0.802709    0.802709    0.802709
    0.807944    0.807944    0.807944    0.807944    0.807944
    0.807944    0.807944    0.807944    0.807944    0.807944
    0.807944    0.807944    0.807944    0.807944    0.807944
    0.807944    0.807944    0.807944    0.807944    0.807944
    0.807944    0.807944    0.807944    0.807944    0.812526
    0.812526    0.812526    0.812526    0.812526    0.812526
    0.812526    0.812526    0.812526    0.812526    0.812526
    0.812526    0.812526    0.812526    0.812526    0.812526
    0.812526    0.812526    0.812526    0.812526    0.812526
    0.812526    0.812526    0.812526    0.834833    0.834833
    0.834833    0.834833    0.834833    0.834833    0.834833
    0.834833    0.834833    0.834833    0.834833    0.834833
    0.834833    0.834833    0.834833    0.834833    0.834833
    0.834833    0.834833    0.834833    0.834833    0.834833
    0.834833    0.834833    0.849391    0.849391    0.849391
    0.849391    0.849391    0.849391    0.849391    0.849391
    0.849391    0.849391    0.849391    0.849391    0.880486
    0.880486    0.880486    0.880486    0.880486    0.880486
    0.880486    0.880486    0.880486    0.880486    0.880486
    0.880486    0.880486    0.880486    0.880486    0.880486
    0.880486    0.880486    0.880486    0.880486    0.880486
    0.880486    0.880486    0.880486    0.931029    0.931029
    0.931029    0.931029    0.931029    0.931029    0.940728
    0.940728    0.940728    0.940728    0.940728    0.940728
    0.968532    0.968532    0.968532    0.968532    0.968532
    0.968532    0.968532    0.968532    0.968532    0.968532
    0.968532    0.968532    0.968532    0.968532    0.968532
    0.968532    0.968532    0.968532    0.968532    0.968532
    0.968532    0.968532    0.968532    0.968532    0.986742
    0.986742    0.986742    0.986742    0.986742    0.986742
    1.015535    1.015535    1.015535    1.015535    1.015535
    1.015535    1.015535    1.015535    1.015535    1.015535
    1.015535    1.015535    1.034018    1.034018    1.034018
    1.034018    1.034018    1.034018    1.047615    1.047615

 344.855492711067200  CGEMIN TIME  BEFORE ITERATION 1

 TOTAL ENERGY = -3048.8154315155  1
 TIME FOR ETOTAL:       0.006
 iteration  1 total energy estimated error [Ryd]= 170.118    
 2  CGEMIN # H*Psi  AFTER ITERATION 1
 409.401642084121704  CGEMIN TIME  BEFORE ITERATION 2

 TOTAL ENERGY = -3330.1242782789  2
 TIME FOR ETOTAL:       0.005
 iteration  2 total energy estimated error [Ryd]= 54.1263    
 3  CGEMIN # H*Psi  AFTER ITERATION 2
 456.984399437904358  CGEMIN TIME  BEFORE ITERATION 3

 TOTAL ENERGY = -3393.6282718299  3
 TIME FOR ETOTAL:       0.005
 iteration  3 total energy estimated error [Ryd]= 9.31410    
 5  CGEMIN # H*Psi  AFTER ITERATION 3
 528.957386016845703  CGEMIN TIME  BEFORE ITERATION 4

 TOTAL ENERGY = -3408.2892948505  4
 TIME FOR ETOTAL:       0.004
 iteration  4 total energy estimated error [Ryd]= 2.56757    
 7  CGEMIN # H*Psi  AFTER ITERATION 4
 600.905814409255981  CGEMIN TIME  BEFORE ITERATION 5

 TOTAL ENERGY = -3411.1951991985  5
 TIME FOR ETOTAL:       0.004
 iteration  5 total energy estimated error [Ryd]= 2.49486    
 9  CGEMIN # H*Psi  AFTER ITERATION 5
 DOING OCC. SPACE DIAG in parallel
 OCC. SPACE SIZE   864
 PROCESSOR GRID  16 x  16 BLOCKSIZE  54
 TIME FOR MATRIX-MATRIX:   28.978437, MFLOPS= 1307.877956

 MINIMIZATION TOOK   6 ITERATIONS AND      378.054 SECONDS
 vxc0= -0.687375166133710414

 FINAL EIGENVALUES (WITHOUT VXC0):

 KPOINT:   1
   -0.281437   -0.260131   -0.257654   -0.250913   -0.240084
   -0.238645   -0.235566   -0.209684   -0.208918   -0.207960
   -0.200008   -0.199752   -0.199317   -0.198588   -0.188176
   -0.186548   -0.180897   -0.180325   -0.179755   -0.178026
   -0.175290   -0.171267   -0.170838   -0.168657   -0.167388
   -0.164955   -0.146896   -0.140459   -0.139672   -0.131543
   -0.131039   -0.130709   -0.129972   -0.129590   -0.129348
   -0.125188   -0.124483   -0.122940   -0.119969   -0.119655
   -0.118163   -0.117594   -0.116827   -0.116049   -0.113986
   -0.112714   -0.111774   -0.110481   -0.108929   -0.108633
   -0.106977   -0.104524   -0.103594   -0.101857   -0.101722
   -0.100962   -0.100235   -0.098516   -0.097472   -0.094068
   -0.088471   -0.077448   -0.075618   -0.070431   -0.069570
   -0.068003   -0.067520   -0.066638   -0.066149   -0.065050
   -0.063228   -0.062329   -0.059950   -0.057882   -0.057438
   -0.055484   -0.054493   -0.054343   -0.053164   -0.052971
   -0.052260   -0.051211   -0.050763   -0.050255   -0.049431
   -0.049127   -0.046987   -0.046052   -0.044767   -0.043302
   -0.042927   -0.042132   -0.041870   -0.039534   -0.039286
   -0.036522   -0.035862   -0.024007   -0.019592   -0.018562
   -0.017602   -0.015730   -0.015636   -0.015269   -0.011429
   -0.010313   -0.009721   -0.008684   -0.006949   -0.005247
   -0.004406   -0.003887   -0.002892   -0.002029   -0.000099
    0.000373    0.001218    0.001984    0.002650    0.003406
    0.003765    0.004806    0.006183    0.007196    0.007253
    0.008473    0.009156    0.010969    0.011136    0.012289
    0.012640    0.013316    0.017491    0.017680    0.025631
    0.025791    0.030708    0.030957    0.031768    0.032425
    0.033516    0.041340    0.042494    0.043171    0.045684
    0.046721    0.048277    0.048848    0.049514    0.049624
    0.050666    0.052022    0.053686    0.054194    0.054643
    0.055199    0.056755    0.057071    0.058868    0.061063
    0.061639    0.062287    0.063962    0.067183    0.067587
    0.071249    0.073741    0.075163    0.076835    0.076980
    0.077309    0.078146    0.078719    0.079557    0.081023
    0.082539    0.083237    0.085085    0.086513    0.086907
    0.088379    0.089262    0.090477    0.093321    0.093887
    0.096646    0.097277    0.099769    0.100195    0.101292
    0.102075    0.104992    0.105340    0.106406    0.107091
    0.108706    0.112233    0.113275    0.115600    0.116853
    0.117356    0.118002    0.118653    0.120205    0.120793
    0.121999    0.122839    0.123564    0.124768    0.125034
    0.127027    0.127564    0.127752    0.129615    0.130032
    0.130894    0.131009    0.131295    0.132853    0.134153
    0.134874    0.136824    0.137134    0.138153    0.138474
    0.139279    0.140241    0.143446    0.143753    0.143985
    0.144430    0.144918    0.147022    0.147487    0.148983
    0.150007    0.151412    0.154201    0.154301    0.155480
    0.155858    0.156588    0.157248    0.159462    0.159936
    0.160619    0.161163    0.164751    0.165165    0.166915
    0.167719    0.168489    0.170025    0.170984    0.171381
    0.172653    0.173606    0.174014    0.174841    0.176853
    0.177198    0.177966    0.179349    0.180226    0.182003
    0.182071    0.183067    0.184027    0.184964    0.188821
    0.190185    0.190939    0.192938    0.193505    0.201978
    0.202235    0.204388    0.205019    0.205323    0.206167
    0.206664    0.207340    0.208771    0.209571    0.210016
    0.210094    0.215665    0.216036    0.217108    0.217996
    0.218589    0.219728    0.227971    0.228386    0.230900
    0.231073    0.232632    0.237139    0.238536    0.239917
    0.240961    0.243684    0.244789    0.245543    0.246663
    0.247146    0.248025    0.250914    0.251348    0.251539
    0.252782    0.253655    0.254680    0.256553    0.257621
    0.258110    0.258530    0.260605    0.261054    0.263355
    0.263586    0.268316    0.268924    0.271948    0.272094
    0.272323    0.275152    0.275891    0.276897    0.277191
    0.280936    0.283028    0.285561    0.286764    0.286883
    0.287876    0.288803    0.289411    0.289586    0.290978
    0.291054    0.292195    0.292627    0.293266    0.295111
    0.295724    0.296295    0.297378    0.298403    0.299706
    0.302019    0.302259    0.303132    0.303395    0.304836
    0.305188    0.305881    0.306293    0.306409    0.307098
    0.307639    0.313661    0.313732    0.314984    0.315404
    0.316878    0.324895    0.324995    0.328458    0.329435
    0.330040    0.330858    0.332086    0.332818    0.333988
    0.334268    0.335911    0.335995    0.337051    0.337537
    0.339162    0.339361    0.340308    0.340695    0.341742
    0.341871    0.342305    0.342815    0.343575    0.344462
    0.344975    0.346153    0.346750    0.347144    0.347468
    0.348344    0.349662    0.351339    0.351477    0.351865
    0.352904    0.353263    0.353410    0.353857    0.354036
    0.355247    0.355658    0.356756    0.357109    0.357142
    0.357592    0.358507    0.359109    0.359864    0.360042
    0.361336    0.362074    0.362941    0.363312    0.364458
    0.364793    0.366849    0.367401    0.368265    0.368739
    0.369162    0.370446    0.371005    0.371412    0.373295
    0.373954    0.374531    0.376069    0.379863    0.380450
    0.380863    0.381967    0.382588    0.382930    0.383117
    0.384066    0.384552    0.384857    0.385029    0.385726
    0.386163    0.386589    0.386685    0.387258    0.387921
    0.388249    0.388409    0.391596    0.392305    0.395248
    0.395582    0.396019    0.397019    0.397211    0.397673
    0.397760    0.398306    0.398870    0.403026    0.403272
    0.404882    0.405274    0.405505    0.405794    0.406476
    0.406880    0.407445    0.407737    0.409968    0.411391
    0.411817    0.422537    0.423928    0.424361    0.426288
    0.427114    0.427635    0.427873    0.428027    0.428241
    0.428540    0.428991    0.429263    0.429517    0.429645
    0.430057    0.430461    0.430833    0.431048    0.431466
    0.432049    0.432524    0.432824    0.433065    0.433582
    0.434028    0.434177    0.434596    0.435080    0.436503
    0.436788    0.440063    0.440376    0.442171    0.442621
    0.443504    0.444280    0.445320    0.445931    0.446803
    0.447222    0.447936    0.448725    0.449640    0.450425
    0.452329    0.452535    0.453034    0.454970    0.456126
    0.456333    0.457114    0.457341    0.460358    0.460512
    0.461921    0.462089    0.463317    0.464209    0.464985
    0.465425    0.465771    0.466320    0.466577    0.467184
    0.467404    0.469031    0.469241    0.470468    0.471685
    0.471887    0.472709    0.474961    0.476237    0.477582
    0.477866    0.478852    0.479245    0.479992    0.480322
    0.481332    0.481585    0.482052    0.482717    0.483307
    0.483734    0.484299    0.484389    0.484593    0.484692
    0.485474    0.485596    0.486018    0.486725    0.487273
    0.487628    0.488800    0.489297    0.492710    0.492961
    0.494295    0.494365    0.494826    0.496285    0.496365
    0.496574    0.496679    0.497398    0.497899    0.498196
    0.498651    0.498806    0.499285    0.499526    0.499962
    0.501541    0.504190    0.504960    0.505546    0.506559
    0.508679    0.508931    0.510145    0.510409    0.510956
    0.511483    0.512203    0.513917    0.514117    0.514523
    0.515506    0.516258    0.518344    0.518621    0.519315
    0.519546    0.520130    0.520281    0.521241    0.521514
    0.522115    0.522995    0.524053    0.525092    0.525372
    0.526353    0.527852    0.529499    0.530103    0.530461
    0.531392    0.533948    0.534159    0.534446    0.535362
    0.535808    0.535936    0.536559    0.536780    0.537073
    0.538350    0.539871    0.540483    0.542012    0.543192
    0.543888    0.545092    0.545637    0.546958    0.547518
    0.547942    0.548576    0.548985    0.549408    0.550788
    0.550879    0.551981    0.553804    0.554343    0.554912
    0.555314    0.555876    0.557500    0.557550    0.557962
    0.559778    0.559998    0.560640    0.560809    0.561255
    0.562055    0.562505    0.563225    0.563415    0.563840
    0.564132    0.564842    0.565527    0.565718    0.566896
    0.567210    0.569195    0.569846    0.570374    0.570857
    0.571130    0.571725    0.571962    0.572175    0.572770
    0.573438    0.574360    0.574483    0.574788    0.575700
    0.576680    0.577566    0.578123    0.579367    0.579700
    0.580280    0.582224    0.586382    0.586651    0.587336
    0.587601    0.588752    0.589011    0.589376    0.591411
    0.593044    0.593899    0.595405    0.596291    0.596833
    0.598848    0.601337    0.602516    0.603022    0.603373
    0.603730    0.605560    0.605938    0.607459    0.607754
    0.608165    0.608876    0.609832    0.610486    0.610930
    0.611304    0.611695    0.612183    0.614473    0.615065
    0.615907    0.616386    0.616634    0.617264    0.620383
    0.620714    0.621821    0.622432    0.622750    0.623770
    0.624488    0.625019    0.625927    0.626399    0.626869
    0.628328    0.628569    0.629186    0.629970    0.630136
    0.631310    0.631882    0.633543    0.634457    0.634823
    0.635827    0.637008    0.637819    0.638505    0.639179
    0.639950    0.640356    0.640958    0.641946    0.642091
    0.646973    0.647832    0.649987    0.650447    0.651305
    0.651580    0.652217    0.653377    0.658782    0.659717
    0.660803    0.661132    0.661797    0.661994    0.662266
    0.662945    0.665123    0.665629    0.667406    0.668146
    0.670555    0.672274    0.672690    0.675317    0.675584
    0.677902    0.678192    0.678292    0.678740    0.679584
    0.679664    0.680342    0.681874    0.682064    0.682214
    0.683011    0.683297    0.685243    0.686428    0.690524
    0.690682    0.699119    0.701431    0.704034    0.705307
    0.706389    0.706834    0.714170    0.714272    0.714520
    0.714990    0.715137    0.722430    0.763263    0.765372
    0.773939    0.780817    0.786810    0.787296    0.788507
    0.790531    0.792835    0.794809    0.795190    0.797612
    0.798772    0.800254    0.801787    0.803002    0.804196
    0.805117    0.805444    0.807245    0.808562    0.809975
    0.811660    0.813138    0.838758    0.839011    0.841963
    0.842137    0.846009    0.846180    0.851795    0.853239
    0.855472    0.856026    0.856068    0.856239    0.857074
    0.869879    0.874756    0.875221    0.911164    0.911607
    0.911846    0.912363    0.913011    0.918414

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   99.963579



           ITERATION NUMBER  1 :
           ---------------------

           BAND ENERGY          =     592.6181948998    0.00000000
           HXC  CORRECTION      =     237.8410169384    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =    1313.3180448839    0.00000000
           IONIC    ENERGY      =    -858.7175339480    0.00000000
           NONLOCAL ENERGY      =     -99.8233329745    0.00000000
           HARTREE  ENERGY      =     196.4584826852    0.00000000
           EXCHANGE CORRELATION =   -1029.9083470016    0.00000000
           -------------------------------------------------------
           ALPHA TERM           =     736.3144863596    0.00000000
           EWALD TERM           =   -3668.9362286627    0.00000000
           SMEARING CORRECTION  =       0.0000000000    0.00000000
           MAGNETIC CORRECTION  =       0.0000000000    0.00000000
           -------------------------------------------------------
           NON-VARIATIONAL ETOT =   -3411.2944286581    0.00000000
           TOTAL ENERGY         =   -3411.2944286581    0.00000000
 TIME FOR ETOTAL:       0.081

 DIAGONALIZATION TIME -  BREAKDOWN:
 ---------------------------
                    ACTIONS               seconds

           FFT time               =      135.6933
           NL time                =      144.8936
            occ space time        =       16.8140
            other cg time         =       13.2252
            other scf time        =       29.3751
            overlap cg time       =       33.3067
            mzgemm m*m*len        =       28.9908
            init diag             =       14.3040
            total                 =      416.6028


 FORCE/STRESS ANALYSIS
 *********************


 FORCES :         COORD                         FORCE (Ry/a.u.)
            A1    A2    A3           -X-            -Y-            -Z-
  1     -1.269  -1.269  -1.269   -0.0042940489 -0.0042940489 -0.0042940489
  2      3.806  -1.269   3.806    0.0161949860 -0.0114382795  0.0161949860
  3      8.880  -1.269   8.880    0.0145342757 -0.0023698730  0.0145342757
  4     13.954  -1.269  13.954   -0.0010439508 -0.0064364708 -0.0010439508
  5     19.028  -1.269  19.028   -0.0042822718  0.0049427856 -0.0042822718
  6     24.102  -1.269  24.102   -0.0211089901  0.0026447782 -0.0211089901
  7     -1.269   3.806   3.806   -0.0114382795  0.0161949860  0.0161949860
  8      3.806   3.806   8.880    0.0060566494  0.0060566494  0.0332618765
  9      8.880   3.806  13.954   -0.0097833155  0.0021612165  0.0202133692
 10     13.954   3.806  19.028   -0.0127991872  0.0120676779  0.0187852804
 11     19.028   3.806  24.102   -0.0286192863  0.0095936980  0.0000758169
 12     24.102   3.806  29.176   -0.0295809929  0.0214120846 -0.0023669169
 13     -1.269   8.880   8.880   -0.0023698730  0.0145342757  0.0145342757
 14      3.806   8.880  13.954    0.0021612165 -0.0097833155  0.0202133692
 15      8.880   8.880  19.028   -0.0009433610 -0.0009433610  0.0194043979
 16     13.954   8.880  24.102   -0.0171725648 -0.0046976211  0.0024226040
 17     19.028   8.880  29.176   -0.0183636883  0.0087049038 -0.0008893143
 18     24.102   8.880  34.251   -0.0182330385  0.0233588426 -0.0007640234
 19     -1.269  13.954  13.954   -0.0064364708 -0.0010439508 -0.0010439508
 20      3.806  13.954  19.028    0.0120676779 -0.0127991872  0.0187852804
 21      8.880  13.954  24.102   -0.0046976211 -0.0171725648  0.0024226040
 22     13.954  13.954  29.176   -0.0056232837 -0.0056232837  0.0005834807
 23     19.028  13.954  34.251   -0.0039821884  0.0110196682  0.0008957539
 24     24.102  13.954  39.325   -0.0089056291  0.0228309582 -0.0040656529
 25     -1.269  19.028  19.028    0.0049427856 -0.0042822718 -0.0042822718
 26      3.806  19.028  24.102    0.0095936980 -0.0286192863  0.0000758169
 27      8.880  19.028  29.176    0.0087049038 -0.0183636883 -0.0008893143
 28     13.954  19.028  34.251    0.0110196682 -0.0039821884  0.0008957539
 29     19.028  19.028  39.325    0.0079984280  0.0079984280 -0.0048897136
 30     24.102  19.028  44.399   -0.0108587976  0.0052211988 -0.0223109571
 31     -1.269  24.102  24.102    0.0026447782 -0.0211089901 -0.0211089901
 32      3.806  24.102  29.176    0.0214120846 -0.0295809929 -0.0023669169
 33      8.880  24.102  34.251    0.0233588426 -0.0182330385 -0.0007640234
 34     13.954  24.102  39.325    0.0228309582 -0.0089056291 -0.0040656529
 35     19.028  24.102  44.399    0.0052211988 -0.0108587976 -0.0223109571
 36     24.102  24.102  49.473    0.0000668067  0.0000668067 -0.0249181288
 37      3.806   3.806  -1.269    0.0161949860  0.0161949860 -0.0114382795
 38      8.880   3.806   3.806    0.0332618765  0.0060566494  0.0060566494
 39     13.954   3.806   8.880    0.0202133692  0.0021612165 -0.0097833155
 40     19.028   3.806  13.954    0.0187852804  0.0120676779 -0.0127991872
 41     24.102   3.806  19.028    0.0000758169  0.0095936980 -0.0286192863
 42     29.176   3.806  24.102   -0.0023669169  0.0214120846 -0.0295809929
 43      3.806   8.880   3.806    0.0060566494  0.0332618765  0.0060566494
 44      8.880   8.880   8.880    0.0103511157  0.0103511157  0.0103511157
 45     13.954   8.880  13.954    0.0085239178  0.0194671590  0.0085239178
 46     19.028   8.880  19.028   -0.0062095048  0.0160257471 -0.0062095048
 47     24.102   8.880  24.102   -0.0092110305  0.0282473493 -0.0092110305
 48     29.176   8.880  29.176   -0.0095111475  0.0417573198 -0.0095111475
 49      3.806  13.954   8.880    0.0021612165  0.0202133692 -0.0097833155
 50      8.880  13.954  13.954    0.0194671590  0.0085239178  0.0085239178
 51     13.954  13.954  19.028    0.0043143861  0.0043143861 -0.0054413849
 52     19.028  13.954  24.102    0.0046380789  0.0156998212 -0.0074531805
 53     24.102  13.954  29.176    0.0037802945  0.0330932608 -0.0077306265
 54     29.176  13.954  34.251   -0.0007506225  0.0445411216 -0.0117259227
 55      3.806  19.028  13.954    0.0120676779  0.0187852804 -0.0127991872
 56      8.880  19.028  19.028    0.0160257471 -0.0062095048 -0.0062095048
 57     13.954  19.028  24.102    0.0156998212  0.0046380789 -0.0074531805
 58     19.028  19.028  29.176    0.0202575810  0.0202575810 -0.0063989534
 59     24.102  19.028  34.251    0.0156578935  0.0340524013 -0.0121610314
 60     29.176  19.028  39.325   -0.0037530663  0.0303791726 -0.0309337972
 61      3.806  24.102  19.028    0.0095936980  0.0000758169 -0.0286192863
 62      8.880  24.102  24.102    0.0282473493 -0.0092110305 -0.0092110305
 63     13.954  24.102  29.176    0.0330932608  0.0037802945 -0.0077306265
 64     19.028  24.102  34.251    0.0340524013  0.0156578935 -0.0121610314
 65     24.102  24.102  39.325    0.0141137075  0.0141137075 -0.0330628398
 66     29.176  24.102  44.399    0.0074850681  0.0234584755 -0.0358006705
 67      3.806  29.176  24.102    0.0214120846 -0.0023669169 -0.0295809929
 68      8.880  29.176  29.176    0.0417573198 -0.0095111475 -0.0095111475
 69     13.954  29.176  34.251    0.0445411216 -0.0007506225 -0.0117259227
 70     19.028  29.176  39.325    0.0303791726 -0.0037530663 -0.0309337972
 71     24.102  29.176  44.399    0.0234584755  0.0074850681 -0.0358006705
 72     29.176  29.176  49.473    0.0045669471  0.0045669471 -0.0485625904
 73      8.880   8.880  -1.269    0.0145342757  0.0145342757 -0.0023698730
 74     13.954   8.880   3.806    0.0202133692 -0.0097833155  0.0021612165
 75     19.028   8.880   8.880    0.0194043979 -0.0009433610 -0.0009433610
 76     24.102   8.880  13.954    0.0024226040 -0.0046976211 -0.0171725648
 77     29.176   8.880  19.028   -0.0008893143  0.0087049038 -0.0183636883
 78     34.251   8.880  24.102   -0.0007640234  0.0233588426 -0.0182330385
 79      8.880  13.954   3.806   -0.0097833155  0.0202133692  0.0021612165
 80     13.954  13.954   8.880    0.0085239178  0.0085239178  0.0194671590
 81     19.028  13.954  13.954   -0.0054413849  0.0043143861  0.0043143861
 82     24.102  13.954  19.028   -0.0074531805  0.0156998212  0.0046380789
 83     29.176  13.954  24.102   -0.0077306265  0.0330932608  0.0037802945
 84     34.251  13.954  29.176   -0.0117259227  0.0445411216 -0.0007506225
 85      8.880  19.028   8.880   -0.0009433610  0.0194043979 -0.0009433610
 86     13.954  19.028  13.954    0.0043143861 -0.0054413849  0.0043143861
 87     19.028  19.028  19.028    0.0050933505  0.0050933505  0.0050933505
 88     24.102  19.028  24.102    0.0074946990  0.0212616588  0.0074946990
 89     29.176  19.028  29.176    0.0017232689  0.0368924812  0.0017232689
 90     34.251  19.028  34.251   -0.0176823435  0.0324885600 -0.0176823435
 91      8.880  24.102  13.954   -0.0046976211  0.0024226040 -0.0171725648
 92     13.954  24.102  19.028    0.0156998212 -0.0074531805  0.0046380789
 93     19.028  24.102  24.102    0.0212616588  0.0074946990  0.0074946990
 94     24.102  24.102  29.176    0.0208009165  0.0208009165  0.0038350604
 95     29.176  24.102  34.251   -0.0012100842  0.0198017300 -0.0189822014
 96     34.251  24.102  39.325   -0.0080720749  0.0282897656 -0.0235956885
 97      8.880  29.176  19.028    0.0087049038 -0.0008893143 -0.0183636883
 98     13.954  29.176  24.102    0.0330932608 -0.0077306265  0.0037802945
 99     19.028  29.176  29.176    0.0368924812  0.0017232689  0.0017232689
100     24.102  29.176  34.251    0.0198017300 -0.0012100842 -0.0189822014
101     29.176  29.176  39.325    0.0105119759  0.0105119759 -0.0270004232
102     34.251  29.176  44.399   -0.0088822445  0.0070408385 -0.0412793576
103      8.880  34.251  24.102    0.0233588426 -0.0007640234 -0.0182330385
104     13.954  34.251  29.176    0.0445411216 -0.0117259227 -0.0007506225
105     19.028  34.251  34.251    0.0324885600 -0.0176823435 -0.0176823435
106     24.102  34.251  39.325    0.0282897656 -0.0080720749 -0.0235956885
107     29.176  34.251  44.399    0.0070408385 -0.0088822445 -0.0412793576
108     34.251  34.251  49.473    0.0044580384  0.0044580384 -0.0386361161
109     13.954  13.954  -1.269   -0.0010439508 -0.0010439508 -0.0064364708
110     19.028  13.954   3.806    0.0187852804 -0.0127991872  0.0120676779
111     24.102  13.954   8.880    0.0024226040 -0.0171725648 -0.0046976211
112     29.176  13.954  13.954    0.0005834807 -0.0056232837 -0.0056232837
113     34.251  13.954  19.028    0.0008957539  0.0110196682 -0.0039821884
114     39.325  13.954  24.102   -0.0040656529  0.0228309582 -0.0089056291
115     13.954  19.028   3.806   -0.0127991872  0.0187852804  0.0120676779
116     19.028  19.028   8.880   -0.0062095048 -0.0062095048  0.0160257471
117     24.102  19.028  13.954   -0.0074531805  0.0046380789  0.0156998212
118     29.176  19.028  19.028   -0.0063989534  0.0202575810  0.0202575810
119     34.251  19.028  24.102   -0.0121610314  0.0340524013  0.0156578935
120     39.325  19.028  29.176   -0.0309337972  0.0303791726 -0.0037530663
121     13.954  24.102   8.880   -0.0171725648  0.0024226040 -0.0046976211
122     19.028  24.102  13.954    0.0046380789 -0.0074531805  0.0156998212
123     24.102  24.102  19.028    0.0074946990  0.0074946990  0.0212616588
124     29.176  24.102  24.102    0.0038350604  0.0208009165  0.0208009165
125     34.251  24.102  29.176   -0.0189822014  0.0198017300 -0.0012100842
126     39.325  24.102  34.251   -0.0235956885  0.0282897656 -0.0080720749
127     13.954  29.176  13.954   -0.0056232837  0.0005834807 -0.0056232837
128     19.028  29.176  19.028    0.0202575810 -0.0063989534  0.0202575810
129     24.102  29.176  24.102    0.0208009165  0.0038350604  0.0208009165
130     29.176  29.176  29.176    0.0008093551  0.0008093551  0.0008093551
131     34.251  29.176  34.251   -0.0092795807  0.0125314152 -0.0092795807
132     39.325  29.176  39.325   -0.0269649883  0.0086687044 -0.0269649883
133     13.954  34.251  19.028    0.0110196682  0.0008957539 -0.0039821884
134     19.028  34.251  24.102    0.0340524013 -0.0121610314  0.0156578935
135     24.102  34.251  29.176    0.0198017300 -0.0189822014 -0.0012100842
136     29.176  34.251  34.251    0.0125314152 -0.0092795807 -0.0092795807
137     34.251  34.251  39.325   -0.0098703695 -0.0098703695 -0.0296390304
138     39.325  34.251  44.399   -0.0112733606  0.0051947836 -0.0278084943
139     13.954  39.325  24.102    0.0228309582 -0.0040656529 -0.0089056291
140     19.028  39.325  29.176    0.0303791726 -0.0309337972 -0.0037530663
141     24.102  39.325  34.251    0.0282897656 -0.0235956885 -0.0080720749
142     29.176  39.325  39.325    0.0086687044 -0.0269649883 -0.0269649883
143     34.251  39.325  44.399    0.0051947836 -0.0112733606 -0.0278084943
144     39.325  39.325  49.473    0.0054401406  0.0054401406 -0.0252992719
145     19.028  19.028  -1.269   -0.0042822718 -0.0042822718  0.0049427856
146     24.102  19.028   3.806    0.0000758169 -0.0286192863  0.0095936980
147     29.176  19.028   8.880   -0.0008893143 -0.0183636883  0.0087049038
148     34.251  19.028  13.954    0.0008957539 -0.0039821884  0.0110196682
149     39.325  19.028  19.028   -0.0048897136  0.0079984280  0.0079984280
150     44.399  19.028  24.102   -0.0223109571  0.0052211988 -0.0108587976
151     19.028  24.102   3.806   -0.0286192863  0.0000758169  0.0095936980
152     24.102  24.102   8.880   -0.0092110305 -0.0092110305  0.0282473493
153     29.176  24.102  13.954   -0.0077306265  0.0037802945  0.0330932608
154     34.251  24.102  19.028   -0.0121610314  0.0156578935  0.0340524013
155     39.325  24.102  24.102   -0.0330628398  0.0141137075  0.0141137075
156     44.399  24.102  29.176   -0.0358006705  0.0234584755  0.0074850681
157     19.028  29.176   8.880   -0.0183636883 -0.0008893143  0.0087049038
158     24.102  29.176  13.954    0.0037802945 -0.0077306265  0.0330932608
159     29.176  29.176  19.028    0.0017232689  0.0017232689  0.0368924812
160     34.251  29.176  24.102   -0.0189822014 -0.0012100842  0.0198017300
161     39.325  29.176  29.176   -0.0270004232  0.0105119759  0.0105119759
162     44.399  29.176  34.251   -0.0412793576  0.0070408385 -0.0088822445
163     19.028  34.251  13.954   -0.0039821884  0.0008957539  0.0110196682
164     24.102  34.251  19.028    0.0156578935 -0.0121610314  0.0340524013
165     29.176  34.251  24.102   -0.0012100842 -0.0189822014  0.0198017300
166     34.251  34.251  29.176   -0.0092795807 -0.0092795807  0.0125314152
167     39.325  34.251  34.251   -0.0296390304 -0.0098703695 -0.0098703695
168     44.399  34.251  39.325   -0.0278084943  0.0051947836 -0.0112733606
169     19.028  39.325  19.028    0.0079984280 -0.0048897136  0.0079984280
170     24.102  39.325  24.102    0.0141137075 -0.0330628398  0.0141137075
171     29.176  39.325  29.176    0.0105119759 -0.0270004232  0.0105119759
172     34.251  39.325  34.251   -0.0098703695 -0.0296390304 -0.0098703695
173     39.325  39.325  39.325   -0.0125064038 -0.0125064038 -0.0125064038
174     44.399  39.325  44.399   -0.0102473381  0.0045552602 -0.0102473381
175     19.028  44.399  24.102    0.0052211988 -0.0223109571 -0.0108587976
176     24.102  44.399  29.176    0.0234584755 -0.0358006705  0.0074850681
177     29.176  44.399  34.251    0.0070408385 -0.0412793576 -0.0088822445
178     34.251  44.399  39.325    0.0051947836 -0.0278084943 -0.0112733606
179     39.325  44.399  44.399    0.0045552602 -0.0102473381 -0.0102473381
180     44.399  44.399  49.473    0.0011556949  0.0011556949 -0.0128495789
181     24.102  24.102  -1.269   -0.0211089901 -0.0211089901  0.0026447782
182     29.176  24.102   3.806   -0.0023669169 -0.0295809929  0.0214120846
183     34.251  24.102   8.880   -0.0007640234 -0.0182330385  0.0233588426
184     39.325  24.102  13.954   -0.0040656529 -0.0089056291  0.0228309582
185     44.399  24.102  19.028   -0.0223109571 -0.0108587976  0.0052211988
186     49.473  24.102  24.102   -0.0249181288  0.0000668067  0.0000668067
187     24.102  29.176   3.806   -0.0295809929 -0.0023669169  0.0214120846
188     29.176  29.176   8.880   -0.0095111475 -0.0095111475  0.0417573198
189     34.251  29.176  13.954   -0.0117259227 -0.0007506225  0.0445411216
190     39.325  29.176  19.028   -0.0309337972 -0.0037530663  0.0303791726
191     44.399  29.176  24.102   -0.0358006705  0.0074850681  0.0234584755
192     49.473  29.176  29.176   -0.0485625904  0.0045669471  0.0045669471
193     24.102  34.251   8.880   -0.0182330385 -0.0007640234  0.0233588426
194     29.176  34.251  13.954   -0.0007506225 -0.0117259227  0.0445411216
195     34.251  34.251  19.028   -0.0176823435 -0.0176823435  0.0324885600
196     39.325  34.251  24.102   -0.0235956885 -0.0080720749  0.0282897656
197     44.399  34.251  29.176   -0.0412793576 -0.0088822445  0.0070408385
198     49.473  34.251  34.251   -0.0386361161  0.0044580384  0.0044580384
199     24.102  39.325  13.954   -0.0089056291 -0.0040656529  0.0228309582
200     29.176  39.325  19.028   -0.0037530663 -0.0309337972  0.0303791726
201     34.251  39.325  24.102   -0.0080720749 -0.0235956885  0.0282897656
202     39.325  39.325  29.176   -0.0269649883 -0.0269649883  0.0086687044
203     44.399  39.325  34.251   -0.0278084943 -0.0112733606  0.0051947836
204     49.473  39.325  39.325   -0.0252992719  0.0054401406  0.0054401406
205     24.102  44.399  19.028   -0.0108587976 -0.0223109571  0.0052211988
206     29.176  44.399  24.102    0.0074850681 -0.0358006705  0.0234584755
207     34.251  44.399  29.176   -0.0088822445 -0.0412793576  0.0070408385
208     39.325  44.399  34.251   -0.0112733606 -0.0278084943  0.0051947836
209     44.399  44.399  39.325   -0.0102473381 -0.0102473381  0.0045552602
210     49.473  44.399  44.399   -0.0128495789  0.0011556949  0.0011556949
211     24.102  49.473  24.102    0.0000668067 -0.0249181288  0.0000668067
212     29.176  49.473  29.176    0.0045669471 -0.0485625904  0.0045669471
213     34.251  49.473  34.251    0.0044580384 -0.0386361161  0.0044580384
214     39.325  49.473  39.325    0.0054401406 -0.0252992719  0.0054401406
215     44.399  49.473  44.399    0.0011556949 -0.0128495789  0.0011556949
216     49.473  49.473  49.473   -0.0156876277 -0.0156876277 -0.0156876277
217      1.269   1.269   1.269    0.0042940489  0.0042940489  0.0042940489
218      6.343   1.269   6.343    0.0211089901 -0.0026447782  0.0211089901
219     11.417   1.269  11.417    0.0042822718 -0.0049427856  0.0042822718
220     16.491   1.269  16.491    0.0010439508  0.0064364708  0.0010439508
221     21.565   1.269  21.565   -0.0145342757  0.0023698730 -0.0145342757
222     26.639   1.269  26.639   -0.0161949860  0.0114382795 -0.0161949860
223      1.269   6.343   6.343   -0.0026447782  0.0211089901  0.0211089901
224      6.343   6.343  11.417   -0.0000668067 -0.0000668067  0.0249181288
225     11.417   6.343  16.491   -0.0052211988  0.0108587976  0.0223109571
226     16.491   6.343  21.565   -0.0228309582  0.0089056291  0.0040656529
227     21.565   6.343  26.639   -0.0233588426  0.0182330385  0.0007640234
228     26.639   6.343  31.714   -0.0214120846  0.0295809929  0.0023669169
229      1.269  11.417  11.417   -0.0049427856  0.0042822718  0.0042822718
230      6.343  11.417  16.491    0.0108587976 -0.0052211988  0.0223109571
231     11.417  11.417  21.565   -0.0079984280 -0.0079984280  0.0048897136
232     16.491  11.417  26.639   -0.0110196682  0.0039821884 -0.0008957539
233     21.565  11.417  31.714   -0.0087049038  0.0183636883  0.0008893143
234     26.639  11.417  36.788   -0.0095936980  0.0286192863 -0.0000758169
235      1.269  16.491  16.491    0.0064364708  0.0010439508  0.0010439508
236      6.343  16.491  21.565    0.0089056291 -0.0228309582  0.0040656529
237     11.417  16.491  26.639    0.0039821884 -0.0110196682 -0.0008957539
238     16.491  16.491  31.714    0.0056232837  0.0056232837 -0.0005834807
239     21.565  16.491  36.788    0.0046976211  0.0171725648 -0.0024226040
240     26.639  16.491  41.862   -0.0120676779  0.0127991872 -0.0187852804
241      1.269  21.565  21.565    0.0023698730 -0.0145342757 -0.0145342757
242      6.343  21.565  26.639    0.0182330385 -0.0233588426  0.0007640234
243     11.417  21.565  31.714    0.0183636883 -0.0087049038  0.0008893143
244     16.491  21.565  36.788    0.0171725648  0.0046976211 -0.0024226040
245     21.565  21.565  41.862    0.0009433610  0.0009433610 -0.0194043979
246     26.639  21.565  46.936   -0.0021612165  0.0097833155 -0.0202133692
247      1.269  26.639  26.639    0.0114382795 -0.0161949860 -0.0161949860
248      6.343  26.639  31.714    0.0295809929 -0.0214120846  0.0023669169
249     11.417  26.639  36.788    0.0286192863 -0.0095936980 -0.0000758169
250     16.491  26.639  41.862    0.0127991872 -0.0120676779 -0.0187852804
251     21.565  26.639  46.936    0.0097833155 -0.0021612165 -0.0202133692
252     26.639  26.639  52.010   -0.0060566494 -0.0060566494 -0.0332618765
253      6.343   6.343   1.269    0.0211089901  0.0211089901 -0.0026447782
254     11.417   6.343   6.343    0.0249181288 -0.0000668067 -0.0000668067
255     16.491   6.343  11.417    0.0223109571  0.0108587976 -0.0052211988
256     21.565   6.343  16.491    0.0040656529  0.0089056291 -0.0228309582
257     26.639   6.343  21.565    0.0007640234  0.0182330385 -0.0233588426
258     31.714   6.343  26.639    0.0023669169  0.0295809929 -0.0214120846
259      6.343  11.417   6.343   -0.0000668067  0.0249181288 -0.0000668067
260     11.417  11.417  11.417    0.0156876277  0.0156876277  0.0156876277
261     16.491  11.417  16.491   -0.0011556949  0.0128495789 -0.0011556949
262     21.565  11.417  21.565   -0.0054401406  0.0252992719 -0.0054401406
263     26.639  11.417  26.639   -0.0044580384  0.0386361161 -0.0044580384
264     31.714  11.417  31.714   -0.0045669471  0.0485625904 -0.0045669471
265      6.343  16.491  11.417    0.0108587976  0.0223109571 -0.0052211988
266     11.417  16.491  16.491    0.0128495789 -0.0011556949 -0.0011556949
267     16.491  16.491  21.565    0.0102473381  0.0102473381 -0.0045552602
268     21.565  16.491  26.639    0.0112733606  0.0278084943 -0.0051947836
269     26.639  16.491  31.714    0.0088822445  0.0412793576 -0.0070408385
270     31.714  16.491  36.788   -0.0074850681  0.0358006705 -0.0234584755
271      6.343  21.565  16.491    0.0089056291  0.0040656529 -0.0228309582
272     11.417  21.565  21.565    0.0252992719 -0.0054401406 -0.0054401406
273     16.491  21.565  26.639    0.0278084943  0.0112733606 -0.0051947836
274     21.565  21.565  31.714    0.0269649883  0.0269649883 -0.0086687044
275     26.639  21.565  36.788    0.0080720749  0.0235956885 -0.0282897656
276     31.714  21.565  41.862    0.0037530663  0.0309337972 -0.0303791726
277      6.343  26.639  21.565    0.0182330385  0.0007640234 -0.0233588426
278     11.417  26.639  26.639    0.0386361161 -0.0044580384 -0.0044580384
279     16.491  26.639  31.714    0.0412793576  0.0088822445 -0.0070408385
280     21.565  26.639  36.788    0.0235956885  0.0080720749 -0.0282897656
281     26.639  26.639  41.862    0.0176823435  0.0176823435 -0.0324885600
282     31.714  26.639  46.936    0.0007506225  0.0117259227 -0.0445411216
283      6.343  31.714  26.639    0.0295809929  0.0023669169 -0.0214120846
284     11.417  31.714  31.714    0.0485625904 -0.0045669471 -0.0045669471
285     16.491  31.714  36.788    0.0358006705 -0.0074850681 -0.0234584755
286     21.565  31.714  41.862    0.0309337972  0.0037530663 -0.0303791726
287     26.639  31.714  46.936    0.0117259227  0.0007506225 -0.0445411216
288     31.714  31.714  52.010    0.0095111475  0.0095111475 -0.0417573198
289     11.417  11.417   1.269    0.0042822718  0.0042822718 -0.0049427856
290     16.491  11.417   6.343    0.0223109571 -0.0052211988  0.0108587976
291     21.565  11.417  11.417    0.0048897136 -0.0079984280 -0.0079984280
292     26.639  11.417  16.491   -0.0008957539  0.0039821884 -0.0110196682
293     31.714  11.417  21.565    0.0008893143  0.0183636883 -0.0087049038
294     36.788  11.417  26.639   -0.0000758169  0.0286192863 -0.0095936980
295     11.417  16.491   6.343   -0.0052211988  0.0223109571  0.0108587976
296     16.491  16.491  11.417   -0.0011556949 -0.0011556949  0.0128495789
297     21.565  16.491  16.491   -0.0045552602  0.0102473381  0.0102473381
298     26.639  16.491  21.565   -0.0051947836  0.0278084943  0.0112733606
299     31.714  16.491  26.639   -0.0070408385  0.0412793576  0.0088822445
300     36.788  16.491  31.714   -0.0234584755  0.0358006705 -0.0074850681
301     11.417  21.565  11.417   -0.0079984280  0.0048897136 -0.0079984280
302     16.491  21.565  16.491    0.0102473381 -0.0045552602  0.0102473381
303     21.565  21.565  21.565    0.0125064038  0.0125064038  0.0125064038
304     26.639  21.565  26.639    0.0098703695  0.0296390304  0.0098703695
305     31.714  21.565  31.714   -0.0105119759  0.0270004232 -0.0105119759
306     36.788  21.565  36.788   -0.0141137075  0.0330628398 -0.0141137075
307     11.417  26.639  16.491    0.0039821884 -0.0008957539 -0.0110196682
308     16.491  26.639  21.565    0.0278084943 -0.0051947836  0.0112733606
309     21.565  26.639  26.639    0.0296390304  0.0098703695  0.0098703695
310     26.639  26.639  31.714    0.0092795807  0.0092795807 -0.0125314152
311     31.714  26.639  36.788    0.0012100842  0.0189822014 -0.0198017300
312     36.788  26.639  41.862   -0.0156578935  0.0121610314 -0.0340524013
313     11.417  31.714  21.565    0.0183636883  0.0008893143 -0.0087049038
314     16.491  31.714  26.639    0.0412793576 -0.0070408385  0.0088822445
315     21.565  31.714  31.714    0.0270004232 -0.0105119759 -0.0105119759
316     26.639  31.714  36.788    0.0189822014  0.0012100842 -0.0198017300
317     31.714  31.714  41.862   -0.0017232689 -0.0017232689 -0.0368924812
318     36.788  31.714  46.936   -0.0037802945  0.0077306265 -0.0330932608
319     11.417  36.788  26.639    0.0286192863 -0.0000758169 -0.0095936980
320     16.491  36.788  31.714    0.0358006705 -0.0234584755 -0.0074850681
321     21.565  36.788  36.788    0.0330628398 -0.0141137075 -0.0141137075
322     26.639  36.788  41.862    0.0121610314 -0.0156578935 -0.0340524013
323     31.714  36.788  46.936    0.0077306265 -0.0037802945 -0.0330932608
324     36.788  36.788  52.010    0.0092110305  0.0092110305 -0.0282473493
325     16.491  16.491   1.269    0.0010439508  0.0010439508  0.0064364708
326     21.565  16.491   6.343    0.0040656529 -0.0228309582  0.0089056291
327     26.639  16.491  11.417   -0.0008957539 -0.0110196682  0.0039821884
328     31.714  16.491  16.491   -0.0005834807  0.0056232837  0.0056232837
329     36.788  16.491  21.565   -0.0024226040  0.0171725648  0.0046976211
330     41.862  16.491  26.639   -0.0187852804  0.0127991872 -0.0120676779
331     16.491  21.565   6.343   -0.0228309582  0.0040656529  0.0089056291
332     21.565  21.565  11.417   -0.0054401406 -0.0054401406  0.0252992719
333     26.639  21.565  16.491   -0.0051947836  0.0112733606  0.0278084943
334     31.714  21.565  21.565   -0.0086687044  0.0269649883  0.0269649883
335     36.788  21.565  26.639   -0.0282897656  0.0235956885  0.0080720749
336     41.862  21.565  31.714   -0.0303791726  0.0309337972  0.0037530663
337     16.491  26.639  11.417   -0.0110196682 -0.0008957539  0.0039821884
338     21.565  26.639  16.491    0.0112733606 -0.0051947836  0.0278084943
339     26.639  26.639  21.565    0.0098703695  0.0098703695  0.0296390304
340     31.714  26.639  26.639   -0.0125314152  0.0092795807  0.0092795807
341     36.788  26.639  31.714   -0.0198017300  0.0189822014  0.0012100842
342     41.862  26.639  36.788   -0.0340524013  0.0121610314 -0.0156578935
343     16.491  31.714  16.491    0.0056232837 -0.0005834807  0.0056232837
344     21.565  31.714  21.565    0.0269649883 -0.0086687044  0.0269649883
345     26.639  31.714  26.639    0.0092795807 -0.0125314152  0.0092795807
346     31.714  31.714  31.714   -0.0008093551 -0.0008093551 -0.0008093551
347     36.788  31.714  36.788   -0.0208009165 -0.0038350604 -0.0208009165
348     41.862  31.714  41.862   -0.0202575810  0.0063989534 -0.0202575810
349     16.491  36.788  21.565    0.0171725648 -0.0024226040  0.0046976211
350     21.565  36.788  26.639    0.0235956885 -0.0282897656  0.0080720749
351     26.639  36.788  31.714    0.0189822014 -0.0198017300  0.0012100842
352     31.714  36.788  36.788   -0.0038350604 -0.0208009165 -0.0208009165
353     36.788  36.788  41.862   -0.0074946990 -0.0074946990 -0.0212616588
354     41.862  36.788  46.936   -0.0046380789  0.0074531805 -0.0156998212
355     16.491  41.862  26.639    0.0127991872 -0.0187852804 -0.0120676779
356     21.565  41.862  31.714    0.0309337972 -0.0303791726  0.0037530663
357     26.639  41.862  36.788    0.0121610314 -0.0340524013 -0.0156578935
358     31.714  41.862  41.862    0.0063989534 -0.0202575810 -0.0202575810
359     36.788  41.862  46.936    0.0074531805 -0.0046380789 -0.0156998212
360     41.862  41.862  52.010    0.0062095048  0.0062095048 -0.0160257471
361     21.565  21.565   1.269   -0.0145342757 -0.0145342757  0.0023698730
362     26.639  21.565   6.343    0.0007640234 -0.0233588426  0.0182330385
363     31.714  21.565  11.417    0.0008893143 -0.0087049038  0.0183636883
364     36.788  21.565  16.491   -0.0024226040  0.0046976211  0.0171725648
365     41.862  21.565  21.565   -0.0194043979  0.0009433610  0.0009433610
366     46.936  21.565  26.639   -0.0202133692  0.0097833155 -0.0021612165
367     21.565  26.639   6.343   -0.0233588426  0.0007640234  0.0182330385
368     26.639  26.639  11.417   -0.0044580384 -0.0044580384  0.0386361161
369     31.714  26.639  16.491   -0.0070408385  0.0088822445  0.0412793576
370     36.788  26.639  21.565   -0.0282897656  0.0080720749  0.0235956885
371     41.862  26.639  26.639   -0.0324885600  0.0176823435  0.0176823435
372     46.936  26.639  31.714   -0.0445411216  0.0117259227  0.0007506225
373     21.565  31.714  11.417   -0.0087049038  0.0008893143  0.0183636883
374     26.639  31.714  16.491    0.0088822445 -0.0070408385  0.0412793576
375     31.714  31.714  21.565   -0.0105119759 -0.0105119759  0.0270004232
376     36.788  31.714  26.639   -0.0198017300  0.0012100842  0.0189822014
377     41.862  31.714  31.714   -0.0368924812 -0.0017232689 -0.0017232689
378     46.936  31.714  36.788   -0.0330932608  0.0077306265 -0.0037802945
379     21.565  36.788  16.491    0.0046976211 -0.0024226040  0.0171725648
380     26.639  36.788  21.565    0.0080720749 -0.0282897656  0.0235956885
381     31.714  36.788  26.639    0.0012100842 -0.0198017300  0.0189822014
382     36.788  36.788  31.714   -0.0208009165 -0.0208009165 -0.0038350604
383     41.862  36.788  36.788   -0.0212616588 -0.0074946990 -0.0074946990
384     46.936  36.788  41.862   -0.0156998212  0.0074531805 -0.0046380789
385     21.565  41.862  21.565    0.0009433610 -0.0194043979  0.0009433610
386     26.639  41.862  26.639    0.0176823435 -0.0324885600  0.0176823435
387     31.714  41.862  31.714   -0.0017232689 -0.0368924812 -0.0017232689
388     36.788  41.862  36.788   -0.0074946990 -0.0212616588 -0.0074946990
389     41.862  41.862  41.862   -0.0050933505 -0.0050933505 -0.0050933505
390     46.936  41.862  46.936   -0.0043143861  0.0054413849 -0.0043143861
391     21.565  46.936  26.639    0.0097833155 -0.0202133692 -0.0021612165
392     26.639  46.936  31.714    0.0117259227 -0.0445411216  0.0007506225
393     31.714  46.936  36.788    0.0077306265 -0.0330932608 -0.0037802945
394     36.788  46.936  41.862    0.0074531805 -0.0156998212 -0.0046380789
395     41.862  46.936  46.936    0.0054413849 -0.0043143861 -0.0043143861
396     46.936  46.936  52.010   -0.0085239178 -0.0085239178 -0.0194671590
397     26.639  26.639   1.269   -0.0161949860 -0.0161949860  0.0114382795
398     31.714  26.639   6.343    0.0023669169 -0.0214120846  0.0295809929
399     36.788  26.639  11.417   -0.0000758169 -0.0095936980  0.0286192863
400     41.862  26.639  16.491   -0.0187852804 -0.0120676779  0.0127991872
401     46.936  26.639  21.565   -0.0202133692 -0.0021612165  0.0097833155
402     52.010  26.639  26.639   -0.0332618765 -0.0060566494 -0.0060566494
403     26.639  31.714   6.343   -0.0214120846  0.0023669169  0.0295809929
404     31.714  31.714  11.417   -0.0045669471 -0.0045669471  0.0485625904
405     36.788  31.714  16.491   -0.0234584755 -0.0074850681  0.0358006705
406     41.862  31.714  21.565   -0.0303791726  0.0037530663  0.0309337972
407     46.936  31.714  26.639   -0.0445411216  0.0007506225  0.0117259227
408     52.010  31.714  31.714   -0.0417573198  0.0095111475  0.0095111475
409     26.639  36.788  11.417   -0.0095936980 -0.0000758169  0.0286192863
410     31.714  36.788  16.491   -0.0074850681 -0.0234584755  0.0358006705
411     36.788  36.788  21.565   -0.0141137075 -0.0141137075  0.0330628398
412     41.862  36.788  26.639   -0.0340524013 -0.0156578935  0.0121610314
413     46.936  36.788  31.714   -0.0330932608 -0.0037802945  0.0077306265
414     52.010  36.788  36.788   -0.0282473493  0.0092110305  0.0092110305
415     26.639  41.862  16.491   -0.0120676779 -0.0187852804  0.0127991872
416     31.714  41.862  21.565    0.0037530663 -0.0303791726  0.0309337972
417     36.788  41.862  26.639   -0.0156578935 -0.0340524013  0.0121610314
418     41.862  41.862  31.714   -0.0202575810 -0.0202575810  0.0063989534
419     46.936  41.862  36.788   -0.0156998212 -0.0046380789  0.0074531805
420     52.010  41.862  41.862   -0.0160257471  0.0062095048  0.0062095048
421     26.639  46.936  21.565   -0.0021612165 -0.0202133692  0.0097833155
422     31.714  46.936  26.639    0.0007506225 -0.0445411216  0.0117259227
423     36.788  46.936  31.714   -0.0037802945 -0.0330932608  0.0077306265
424     41.862  46.936  36.788   -0.0046380789 -0.0156998212  0.0074531805
425     46.936  46.936  41.862   -0.0043143861 -0.0043143861  0.0054413849
426     52.010  46.936  46.936   -0.0194671590 -0.0085239178 -0.0085239178
427     26.639  52.010  26.639   -0.0060566494 -0.0332618765 -0.0060566494
428     31.714  52.010  31.714    0.0095111475 -0.0417573198  0.0095111475
429     36.788  52.010  36.788    0.0092110305 -0.0282473493  0.0092110305
430     41.862  52.010  41.862    0.0062095048 -0.0160257471  0.0062095048
431     46.936  52.010  46.936   -0.0085239178 -0.0194671590 -0.0085239178
432     52.010  52.010  52.010   -0.0103511157 -0.0103511157 -0.0103511157


 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
     -22.28438042-22.28438042-22.28438042  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
         -5.80845    -5.80845    -5.80845     0.00000     0.00000     0.00000

  TOTAL COMPUTING TIME FOR JOB:     738.32

  TOTAL ELAPSED COMPUTING TIME:     886.25