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 11:31:55 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:      146.493 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          =  64
 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:   64 BANDS SIMULTANEOUS
 ADDITIONAL OUTPUT: DIAGPERF
 ADDITIONAL OUTPUT: TIMING
 ADDITIONAL OUTPUT: DIAGCONV

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

 TIME FOR GSPACE SETUP:      29.014
 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
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          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:       5.254

 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:      21.484
   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:       0.444

----------------- DIRECT MINIMIZATION OF ENERGY FUNCTIONAL -----------------
 TIME FOR GSPACE SETUP:       0.022

 MEMORY USAGE:
 ---------------------------
                    STRUCTURE               Mb/proc
                                  =
            est. executable size  =     12.000000
            FFT structure         =     63.164062
            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:    153.773 MBytes / proc
 
 START GUESS SIZE   941
 PROCESSOR GRID  16 x  16 BLOCKSIZE  32

 Eigenvalues from submatrix diagonalization:
 -------------------------------------------
  -0.01890134691224  -0.01890134691224  -0.01890134691224  -0.01890134691224
  -0.01890134691224  -0.01890134691224   0.00000000268411   0.01183266880017
   0.01183266880017   0.01183266880017   0.01183266880017   0.01183266880017
   0.01183266880017   0.01183266880017   0.01183266880017   0.03889812831076
   0.03889812831076   0.03889812831076   0.03889812831076   0.03889812831076
   0.03889812831076   0.03889812831076   0.03889812831076   0.03889812831076
   0.03889812831076   0.03889812831076   0.03889812831076   0.05381402056453
   0.05381402056453   0.05381402056453   0.05381402056453   0.05381402056453
   0.05381402056453   0.05381402056453   0.05381402056453   0.05381402056453
   0.05381402056453   0.05381402056453   0.05381402056453   0.05381402056453
   0.05381402056453   0.05381402056453   0.05381402056453   0.05381402056453
   0.05381402056453   0.05381402056453   0.05381402056453   0.05381402056453
   0.05381402056453   0.05381402056453   0.05381402056453   0.08881396011209
   0.08881396011209   0.08881396011209   0.08881396011209   0.08881396011209
   0.08881396011209   0.08957266488325   0.08957266488325   0.08957266488325
   0.08957266488325   0.08957266488325   0.08957266488325   0.08957266488325
   0.08957266488325   0.12550312590312   0.12550312590312   0.12550312590312
   0.12550312590312   0.12550312590312   0.12550312590312   0.12550312590312
   0.12550312590312   0.12550312590312   0.12550312590312   0.12550312590312
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   0.12550312590312   0.14165003834230   0.14165003834230   0.14165003834230
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   0.14165003834230   0.14165003834230   0.14165003834230   0.14165003834230
   0.14165003834230   0.14656597481749   0.14656597481749   0.14656597481749
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   0.14656597481749   0.14656597481749   0.14656597481749   0.14656597481749
   0.14656597481749   0.16075813971280   0.16075813971280   0.16075813971280
   0.16075813971280   0.19209671759424   0.19209671759424   0.19209671759424
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   0.21319864207457   0.21319864207457   0.21319864857957   0.21319864857957
   0.21319864857957   0.21494919100163   0.21494919100163   0.21494919100163
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   0.21494919100163   0.21494919100163   0.21494919100163   0.21494919100163
   0.21494919100163   0.26588208035883   0.26588208035883   0.26588208035883
   0.26588208035883   0.26588208035883   0.26588208035883   0.29593430648102
   0.29593430648102   0.29593430648102   0.29593430648102   0.29593430648102
   0.29593430648102   0.29593430648102   0.29593430648102   0.29593430648102
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   0.29593430648102   0.29593430648102   0.29593430648102   0.29593430648102
   0.29593430648102   0.29593430648102   0.29593430648102   0.34829651460075
   0.34829651460075   0.34829651460075   0.34829651460075   0.34829651460075
   0.34829651460075   0.34829651460075   0.34829651460075   0.34829651460075
   0.34829651460075   0.34829651460075   0.34829651460075   0.36720975854186
   0.36720975854186   0.36720975854186   0.36720975854186   0.36720975854186
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   0.36720975854186   0.36720975854186   0.36720975854186   0.36720975854186
   0.36720975854186   0.36720975854186   0.36720975854186   0.37512742964551
   0.37512742964551   0.37512742964551   0.37512742964551   0.37512742964551
   0.37512742964551   0.37512742964551   0.37512742964551   0.37512742964551
   0.37512742964551   0.37512742964551   0.37512742964551   0.37512742964551
   0.37512742964551   0.37512742964551   0.37512742964551   0.37512742964551
   0.37512742964551   0.37512742964551   0.37512742964551   0.37512742964551
   0.37512742964551   0.37512742964551   0.37512742964551   0.38025836955106
   0.38025836955106   0.38025836955106   0.38025836955106   0.38025836955106
   0.38025836955106   0.38025836955106   0.38025836955106   0.38025836955106
   0.38025836955106   0.38025836955106   0.38025836955106   0.38025836955106
   0.38025836955106   0.38025836955106   0.38025836955106   0.38025836955106
   0.38025836955106   0.38025836955106   0.38025836955106   0.38025836955106
   0.38025836955106   0.38025836955106   0.38025836955106   0.40487596309706
   0.40487596309706   0.40487596309706   0.40487596309706   0.41683755521995
   0.41683755521995   0.41683755521995   0.41683755521995   0.41683755521995
   0.41683755521995   0.41683755521995   0.41683755521995   0.41683755521995
   0.41683755521995   0.41683755521995   0.41683755521995   0.41683755521995
   0.41683755521995   0.41683755521995   0.41683755521995   0.41683755521995
   0.41683755521995   0.41683755521995   0.41683755521995   0.41683755521995
   0.41683755521995   0.41683755521995   0.41683755521995   0.46085179265009
   0.46085179265009   0.46085179265009   0.46085179265009   0.46085179265009
   0.46085179265009   0.46085179265009   0.46085179265009   0.46085179265009
   0.46085179265009   0.46085179265009   0.46085179265009   0.46085179265009
   0.46085179265009   0.46085179265009   0.46085179265009   0.46085179265009
   0.46085179265009   0.46085179265009   0.46085179265009   0.46085179265009
   0.46085179265009   0.46085179265009   0.46085179265009   0.49646689752508
   0.49646689752508   0.49646689752508   0.49646689752508   0.49646689752508
   0.49646689752508   0.53830528228615   0.53830528228615   0.53830528228615
   0.53830528228615   0.53830528228615   0.53830528228615   0.53830528228615
   0.53830528228615   0.55683360555726   0.55683360555726   0.55683360555726
   0.55683360555726   0.55683360555726   0.55683360555726   0.55683360555726
   0.55683360555726   0.55683360555726   0.55683360555726   0.55683360555726
   0.55683360555726   0.55683361206227   0.55683361206227   0.55683361206227
   0.55683361206227   0.55683361206227   0.55683361206227   0.55683361206227
   0.55683361206227   0.55683361206227   0.55683361206227   0.55683361206227
   0.55683361206227   0.58220005529663   0.58220005529663   0.58220005529663
   0.58220005529663   0.58220005529663   0.58220005529663   0.58220005529663
   0.58220005529663   0.58220005529663   0.58220005529663   0.58220005529663
   0.58220005529663   0.61399665059099   0.61399665059099   0.61399665059099
   0.61399665059099   0.61399665059099   0.61399665059099   0.61399665059099
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   0.61399665059099   0.61399665059099   0.61399665059099   0.61399665059099
   0.61399665059099   0.61399665059099   0.61399665059099   0.61399665059099
   0.61399665059099   0.65335075436862   0.65335075436862   0.65335075436862
   0.65335075436862   0.65335075436862   0.65335075436862   0.65335075436862
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   0.65335075436862   0.65335075436862   0.65335075436862   0.65335075436862
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   0.65335075436862   0.66505659570886   0.66505659570886   0.66505659570886
   0.66505659570886   0.66505659570886   0.66505659570886   0.66505659570886
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   0.66505659570886   0.66639311406786   0.66639311406786   0.66639311406786
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   0.66639311406786   0.68368991626816   0.68368991626816   0.68368991626816
   0.68368991626816   0.68368991626816   0.68368991626816   0.68743181640309
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   0.71028637791714   0.71028637791714   0.71028637791714   0.71028637791714
   0.71028637791714   0.71028637791714   0.71028637791714   0.71028637791714
   0.71028637791714   0.71028637791714   0.71028637791714   0.71474117457695
   0.71474117457695   0.71474117457695   0.71474117457695   0.71474117457695
   0.71474117457695   0.71474117457695   0.71474117457695   0.71474117457695
   0.71474117457695   0.71474117457695   0.71474117457695   0.71474117457695
   0.71474117457695   0.71474117457695   0.71474117457695   0.71474117457695
   0.71474117457695   0.71474117457695   0.71474117457695   0.71474117457695
   0.71474117457695   0.71474117457695   0.71474117457695   0.71686535148506
   0.71686535148506   0.71686535148506   0.71686535148506   0.71686535148506
   0.71686535148506   0.71686535148506   0.71686535148506   0.71686535148506
   0.71686535148506   0.71686535148506   0.71686535148506   0.71686535148506
   0.71686535148506   0.71686535148506   0.71686535148506   0.71686535148506
   0.71686535148506   0.71686535148506   0.71686535148506   0.71686535148506
   0.71686535148506   0.71686535148506   0.71686535148506   0.72509342191965
   0.72509342191965   0.72509342191965   0.72509342191965   0.72509342191965
   0.72509342191965   0.72509342191965   0.72509342191965   0.72509342191965
   0.72509342191965   0.72509342191965   0.72509342191965   0.75530618506405
   0.75530618506405   0.75530618506405   0.75530618506405   0.75530618506405
   0.75530618506405   0.75530618506405   0.75530618506405   0.75530618506405
   0.75530618506405   0.75530618506405   0.75530618506405   0.76651151829771
   0.76651151829771   0.76651151829771   0.76651151829771   0.76651151829771
   0.76651151829771   0.76651151829771   0.76651151829771   0.76651151829771
   0.76651151829771   0.76651151829771   0.76651151829771   0.76992326340104
   0.76992326340104   0.76992326340104   0.76992326340104   0.76992326340104
   0.76992326340104   0.76992326340104   0.76992326340104   0.76992326340104
   0.76992326340104   0.76992326340104   0.76992326340104   0.76992326340104
   0.76992326340104   0.76992326340104   0.76992326340104   0.76992326340104
   0.76992326340104   0.76992326340104   0.76992326340104   0.76992326340104
   0.76992326340104   0.76992326340104   0.76992326340104   0.79758460740379
   0.79758460740379   0.79758460740379   0.79758460740379   0.79758460740379
   0.79758460740379   0.79758460740379   0.79758460740379   0.79758460740379
   0.79758460740379   0.79758460740379   0.79758460740379   0.79758460740379
   0.79758460740379   0.79758460740379   0.79758460740379   0.79758460740379
   0.79758460740379   0.79758460740379   0.79758460740379   0.79758460740379
   0.79758460740379   0.79758460740379   0.79758460740379   0.80270852190378
   0.80270852190378   0.80270852190378   0.80270852190378   0.80270852190378
   0.80270852190378   0.80270852190378   0.80270852190378   0.80794410782725
   0.80794410782725   0.80794410782725   0.80794410782725   0.80794410782725
   0.80794410782725   0.80794410782725   0.80794410782725   0.80794410782725
   0.80794410782725   0.80794410782725   0.80794410782725   0.80794410782725
   0.80794410782725   0.80794410782725   0.80794410782725   0.80794410782725
   0.80794410782725   0.80794410782725   0.80794410782725   0.80794410782725
   0.80794410782725   0.80794410782725   0.80794410782725   0.81252637656805
   0.81252637656805   0.81252637656805   0.81252637656805   0.81252637656805
   0.81252637656805   0.81252637656805   0.81252637656805   0.81252637656805
   0.81252637656805   0.81252637656805   0.81252637656805   0.81252637656805
   0.81252637656805   0.81252637656805   0.81252637656805   0.81252637656805
   0.81252637656805   0.81252637656805   0.81252637656805   0.81252637656805
   0.81252637656805   0.81252637656805   0.81252637656805   0.83483265721767
   0.83483265721767   0.83483265721767   0.83483265721767   0.83483265721767
   0.83483265721767   0.83483265721767   0.83483265721767   0.83483265721767
   0.83483265721767   0.83483265721767   0.83483265721767   0.83483265721767
   0.83483265721767   0.83483265721767   0.83483265721767   0.83483265721767
   0.83483265721767   0.83483265721767   0.83483265721767   0.83483265721767
   0.83483265721767   0.83483265721767   0.83483265721767   0.84939109293319
   0.84939109293319   0.84939109293319   0.84939109293319   0.84939109293319
   0.84939109293319   0.84939109293319   0.84939109293319   0.84939109293319
   0.84939109293319   0.84939109293319   0.84939109293319   0.88048572011134
   0.88048572011134   0.88048572011134   0.88048572011134   0.88048572011134
   0.88048572011134   0.88048572011134   0.88048572011134   0.88048572011134
   0.88048572011134   0.88048572011134   0.88048572011134   0.88048572011134
   0.88048572011134   0.88048572011134   0.88048572011134   0.88048572011134
   0.88048572011134   0.88048572011134   0.88048572011134   0.88048572011134
   0.88048572011134   0.88048572011134   0.88048572011134   0.93102857586449
   0.93102857586449   0.93102857586449   0.93102857586449   0.93102857586449
   0.93102857586449   0.94072790933486   0.94072790933486   0.94072790933486
   0.94072790933486   0.94072790933486   0.94072790933486   0.96853211626081
   0.96853211626081   0.96853211626081   0.96853211626081   0.96853211626081
   0.96853211626081   0.96853211626081   0.96853211626081   0.96853211626081
   0.96853211626081   0.96853211626081   0.96853211626081   0.96853211626081
   0.96853211626081   0.96853211626081   0.96853211626081   0.96853211626081
   0.96853211626081   0.96853211626081   0.96853211626081   0.96853211626081
   0.96853211626081   0.96853211626081   0.96853211626081   0.98674188292450
   0.98674188292450   0.98674188292450   0.98674188292450   0.98674188292450
   0.98674188292450   1.01553546210439   1.01553546210439   1.01553546210439
   1.01553546210439   1.01553546210439   1.01553546210439   1.01553546210439
   1.01553546210439   1.01553546210439   1.01553546210439   1.01553546210439
   1.01553546210439   1.03401841946955   1.03401841946955   1.03401841946955
   1.03401841946955   1.03401841946955   1.03401841946955   1.04761534386821
   1.04761534386821   1.04761534386821   1.04761534386821   1.04761534386821
   1.04761534386821
 START GUESS SIZE  941 TOOK     4.14 SECONDS FOR DIAG, AND    13.32 TOTAL
 332.313809990882874  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
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    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

 339.995191931724548  CGEMIN TIME  BEFORE ITERATION 1

 TOTAL ENERGY = -3048.8783668330  1
 TIME FOR ETOTAL:       0.006
 iteration  1 total energy estimated error [Ryd]= 170.104    
 2  CGEMIN # H*Psi  AFTER ITERATION 1
 405.595386147499084  CGEMIN TIME  BEFORE ITERATION 2

 TOTAL ENERGY = -3330.1433927206  2
 TIME FOR ETOTAL:       0.004
 iteration  2 total energy estimated error [Ryd]= 54.1243    
 3  CGEMIN # H*Psi  AFTER ITERATION 2
 454.732324481010437  CGEMIN TIME  BEFORE ITERATION 3

 TOTAL ENERGY = -3393.6398808806  3
 TIME FOR ETOTAL:       0.004
 iteration  3 total energy estimated error [Ryd]= 9.30673    
 5  CGEMIN # H*Psi  AFTER ITERATION 3
 529.011958718299866  CGEMIN TIME  BEFORE ITERATION 4

 TOTAL ENERGY = -3408.3053271709  4
 TIME FOR ETOTAL:       0.004
 iteration  4 total energy estimated error [Ryd]= 2.52999    
 7  CGEMIN # H*Psi  AFTER ITERATION 4
 603.369254469871521  CGEMIN TIME  BEFORE ITERATION 5

 TOTAL ENERGY = -3411.3399794114  5
 TIME FOR ETOTAL:       0.005
 iteration  5 total energy estimated error [Ryd]= 2.09398    
 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:   29.120612, MFLOPS= 1301.492514

 MINIMIZATION TOOK   6 ITERATIONS AND      385.018 SECONDS
 vxc0= -0.687273456016141759

 FINAL EIGENVALUES (WITHOUT VXC0):

 KPOINT:   1
   -0.327661   -0.307872   -0.307158   -0.302680   -0.298542
   -0.295466   -0.290579   -0.256533   -0.256433   -0.254621
   -0.254441   -0.253845   -0.253558   -0.234421   -0.232303
   -0.232101   -0.231143   -0.230833   -0.229304   -0.229143
   -0.214343   -0.213788   -0.209214   -0.206338   -0.202928
   -0.199848   -0.180397   -0.177832   -0.177322   -0.176833
   -0.174297   -0.174007   -0.171600   -0.169357   -0.169071
   -0.167650   -0.166851   -0.166734   -0.165541   -0.164589
   -0.163951   -0.162537   -0.162301   -0.161806   -0.161681
   -0.156462   -0.155972   -0.154028   -0.146833   -0.145356
   -0.143659   -0.141684   -0.141633   -0.140784   -0.140517
   -0.139924   -0.138766   -0.135573   -0.134629   -0.128530
   -0.107860   -0.107604   -0.102327   -0.101335   -0.099756
   -0.096897   -0.096224   -0.096145   -0.095794   -0.095455
   -0.094826   -0.093603   -0.093126   -0.092029   -0.091219
   -0.090717   -0.089048   -0.088996   -0.087453   -0.086088
   -0.085153   -0.084132   -0.083237   -0.075703   -0.074852
   -0.073050   -0.072732   -0.071855   -0.070860   -0.070389
   -0.069840   -0.057455   -0.039610   -0.039208   -0.036501
   -0.035178   -0.034519   -0.034267   -0.031272   -0.029875
   -0.029226   -0.028164   -0.027992   -0.027706   -0.025927
   -0.024440   -0.024173   -0.022839   -0.020914   -0.020583
   -0.018945   -0.018516   -0.016903   -0.011699   -0.005194
   -0.005093    0.007777    0.007900    0.009862    0.010475
    0.011146    0.011268    0.011701    0.012299    0.016375
    0.016724    0.016857    0.018061    0.019536    0.019952
    0.021151    0.021474    0.022417    0.023196    0.024429
    0.024860    0.025212    0.025623    0.026543    0.026876
    0.027725    0.027994    0.028163    0.028704    0.029847
    0.031022    0.035250    0.035529    0.036765    0.051984
    0.052795    0.052895    0.053176    0.053358    0.054195
    0.054285    0.054600    0.055032    0.055203    0.055347
    0.055781    0.056141    0.073778    0.073800    0.074133
    0.074518    0.075245    0.075784    0.077756    0.078041
    0.078897    0.079346    0.081164    0.081778    0.082445
    0.083583    0.084336    0.085165    0.087238    0.087611
    0.087852    0.089728    0.089759    0.092655    0.093914
    0.094817    0.096193    0.096486    0.096667    0.098177
    0.098619    0.098833    0.099176    0.099469    0.099706
    0.100797    0.101220    0.108071    0.110596    0.111176
    0.111695    0.112436    0.112988    0.113504    0.115479
    0.115857    0.116986    0.117536    0.118070    0.118450
    0.126266    0.126764    0.126890    0.127331    0.127603
    0.127762    0.128177    0.133039    0.133607    0.134216
    0.135539    0.136266    0.136434    0.137590    0.138547
    0.139331    0.140312    0.141344    0.142050    0.142608
    0.143940    0.145657    0.150876    0.151051    0.151778
    0.152459    0.153667    0.154385    0.154929    0.155398
    0.156904    0.157512    0.157896    0.158308    0.158710
    0.159251    0.161185    0.162675    0.164342    0.164877
    0.165857    0.167730    0.168342    0.169258    0.172578
    0.173945    0.174202    0.174509    0.174742    0.175804
    0.177041    0.178552    0.178643    0.179467    0.181675
    0.181785    0.183118    0.184057    0.187081    0.196958
    0.197201    0.197336    0.197702    0.197915    0.198059
    0.202847    0.203317    0.203668    0.220631    0.220983
    0.221301    0.221691    0.223491    0.224062    0.224929
    0.225652    0.226199    0.226667    0.229831    0.230158
    0.230511    0.231011    0.231139    0.232108    0.232258
    0.232759    0.232989    0.233582    0.233781    0.234381
    0.236204    0.236324    0.236563    0.236682    0.237253
    0.238195    0.251558    0.251714    0.251930    0.252329
    0.252482    0.253048    0.253358    0.254356    0.254686
    0.257828    0.258261    0.260374    0.260736    0.261532
    0.261904    0.263097    0.264227    0.264743    0.265837
    0.265946    0.266364    0.267243    0.267309    0.267700
    0.269527    0.269840    0.270263    0.270834    0.272218
    0.274817    0.274937    0.282061    0.282407    0.284093
    0.284467    0.284783    0.285191    0.286547    0.286776
    0.287011    0.287562    0.288592    0.288843    0.290639
    0.291251    0.291423    0.291992    0.293809    0.295162
    0.295434    0.305962    0.307265    0.307431    0.307808
    0.308108    0.316910    0.317142    0.317551    0.317646
    0.317761    0.317885    0.318799    0.319287    0.319752
    0.319832    0.320185    0.320645    0.321001    0.321168
    0.322635    0.322978    0.323379    0.323766    0.324887
    0.325367    0.327616    0.327657    0.328374    0.328594
    0.328994    0.329699    0.329959    0.330362    0.330506
    0.331268    0.331415    0.331799    0.332157    0.332515
    0.332852    0.333118    0.333248    0.333509    0.333968
    0.335237    0.335767    0.337192    0.337974    0.338715
    0.339111    0.341832    0.342032    0.342866    0.343267
    0.343526    0.343762    0.344155    0.344678    0.344985
    0.345145    0.346177    0.346641    0.346911    0.347003
    0.347759    0.348327    0.349314    0.349870    0.350224
    0.350688    0.351903    0.353359    0.353392    0.353793
    0.354645    0.355517    0.365304    0.365423    0.366027
    0.366099    0.366292    0.366371    0.372145    0.372450
    0.372606    0.374123    0.374719    0.375165    0.375268
    0.376005    0.376197    0.376356    0.376497    0.376718
    0.377007    0.377374    0.377569    0.389193    0.390120
    0.390743    0.391628    0.392005    0.392048    0.392996
    0.393608    0.394300    0.394832    0.395009    0.395825
    0.396121    0.396356    0.396466    0.397053    0.397690
    0.397859    0.398714    0.399050    0.399264    0.399636
    0.401790    0.402113    0.403011    0.403193    0.403691
    0.403918    0.405755    0.405933    0.406263    0.406398
    0.406637    0.407076    0.408202    0.408903    0.409993
    0.413027    0.413406    0.413719    0.414420    0.414671
    0.415463    0.415515    0.415706    0.416198    0.416762
    0.417623    0.418512    0.419188    0.419390    0.421487
    0.422345    0.422943    0.422982    0.427066    0.427504
    0.427885    0.428376    0.430918    0.431055    0.431629
    0.432564    0.433144    0.433771    0.434103    0.435156
    0.435642    0.436116    0.437183    0.437474    0.437863
    0.438586    0.443691    0.443905    0.444106    0.444403
    0.444626    0.445028    0.445959    0.447738    0.448168
    0.450928    0.451110    0.451530    0.451794    0.451982
    0.452031    0.467036    0.467531    0.467785    0.468058
    0.468332    0.468763    0.468928    0.469225    0.469564
    0.469730    0.469839    0.469984    0.470187    0.470332
    0.470695    0.470971    0.471712    0.472623    0.475386
    0.475441    0.479635    0.480052    0.483319    0.483550
    0.484061    0.484529    0.487094    0.487268    0.489228
    0.489461    0.490559    0.490962    0.494372    0.494563
    0.497192    0.497528    0.497795    0.497848    0.498301
    0.498369    0.518356    0.518441    0.519747    0.519977
    0.520261    0.520823    0.521010    0.521333    0.521819
    0.521944    0.522275    0.527593    0.527847    0.530665
    0.530996    0.531120    0.531465    0.531952    0.532033
    0.533487    0.534023    0.534426    0.535236    0.535910
    0.536340    0.536907    0.537921    0.538106    0.538564
    0.539583    0.540306    0.541142    0.541970    0.542033
    0.542904    0.543242    0.543636    0.543725    0.544388
    0.544710    0.544831    0.545265    0.545480    0.546060
    0.546446    0.547378    0.547502    0.547794    0.548053
    0.548223    0.548884    0.549208    0.549683    0.549855
    0.550083    0.550585    0.551002    0.551206    0.553080
    0.554178    0.555036    0.555298    0.556873    0.557835
    0.562803    0.563566    0.565009    0.569642    0.569988
    0.570324    0.570810    0.571301    0.571535    0.571952
    0.572211    0.572590    0.572878    0.573199    0.573634
    0.574266    0.577999    0.586133    0.586319    0.586529
    0.586854    0.587421    0.587467    0.588943    0.591728
    0.592299    0.592443    0.593302    0.593539    0.593886
    0.595192    0.595662    0.596133    0.596249    0.597014
    0.597241    0.598583    0.599371    0.599841    0.600028
    0.600254    0.609883    0.610566    0.610767    0.618636
    0.619012    0.619479    0.619942    0.620692    0.620865
    0.621504    0.621960    0.622146    0.622842    0.623039
    0.624448    0.624688    0.626659    0.626878    0.627615
    0.628326    0.628858    0.629033    0.629282    0.629612
    0.629673    0.630296    0.630870    0.630948    0.631613
    0.639726    0.640118    0.641047    0.641666    0.642476
    0.643388    0.645532    0.645737    0.645914    0.646050
    0.646368    0.646627    0.646904    0.647100    0.647382
    0.647671    0.648524    0.648757    0.652986    0.653168
    0.653588    0.654153    0.654455    0.654695    0.656279
    0.656904    0.661609    0.662188    0.663020    0.663301
    0.663699    0.664582    0.667965    0.668235    0.668330
    0.668563    0.668861    0.669288    0.670125    0.670593
    0.670709    0.671555    0.672226    0.672628    0.673044
    0.673533    0.674430    0.674487    0.674764    0.674938
    0.675190    0.676251    0.676424    0.676745    0.677332
    0.677673    0.678382    0.678448    0.679430    0.680163
    0.680709    0.681407    0.681855    0.682182    0.695944
    0.696515    0.697223    0.703357    0.703596    0.704531
    0.704771    0.706690    0.707001    0.711409    0.711548
    0.713659    0.714072    0.714307    0.714705    0.715324
    0.715909    0.716350    0.716635    0.717214    0.717505
    0.721027    0.722685    0.723553    0.724999    0.725578
    0.727343    0.728350    0.728472    0.728636    0.729409
    0.730675    0.732540    0.747054    0.749187    0.750587
    0.752567    0.752905    0.753184    0.781948    0.782377
    0.782902    0.795302    0.796328    0.796559    0.799412
    0.799840    0.800311    0.801162    0.801300    0.802686
    0.808028    0.808749    0.809325    0.809639    0.810038
    0.811807    0.815349    0.816465    0.816824    0.817543
    0.817743    0.819184    0.844349    0.844498    0.848384
    0.849010    0.854801    0.855585    0.858716    0.860497
    0.860766    0.860923    0.861141    0.861394    0.862026
    0.918600    0.918920    0.919323    0.952501    0.952632
    0.952836    0.953280    0.953579    0.953875

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

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

           BAND ENERGY          =     593.5513347991    0.00000000
           HXC  CORRECTION      =     239.5127169729    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =    1312.4122853605    0.00000000
           IONIC    ENERGY      =    -859.0140660606    0.00000000
           NONLOCAL ENERGY      =     -99.3596014737    0.00000000
           HARTREE  ENERGY      =     197.5150169237    0.00000000
           EXCHANGE CORRELATION =   -1030.1105727210    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 =   -3411.1786802742    0.00000000
           TOTAL ENERGY         =   -3411.1786802742    0.00000000
 TIME FOR ETOTAL:       0.081

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

           FFT time               =      146.5985
           NL time                =      142.2473
            occ space time        =       15.9172
            other cg time         =       13.3381
            other scf time        =       26.2990
            overlap cg time       =       33.1369
            mzgemm m*m*len        =       29.1416
            init diag             =       14.1430
            total                 =      420.8214

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

 FORCES :         COORD                         FORCE (Ry/a.u.)
            A1    A2    A3           -X-            -Y-            -Z-
  1     -1.269  -1.269  -1.269   -0.0025493247 -0.0025493247 -0.0025493247
  2      3.806  -1.269   3.806    0.0145629703 -0.0130723043  0.0145629703
  3      8.880  -1.269   8.880    0.0153977213 -0.0070991723  0.0153977213
  4     13.954  -1.269  13.954   -0.0004750515 -0.0059968084 -0.0004750515
  5     19.028  -1.269  19.028   -0.0073201921  0.0089110724 -0.0073201921
  6     24.102  -1.269  24.102   -0.0196161233  0.0071188059 -0.0196161233
  7     -1.269   3.806   3.806   -0.0130723043  0.0145629703  0.0145629703
  8      3.806   3.806   8.880    0.0038531009  0.0038531009  0.0342232239
  9      8.880   3.806  13.954   -0.0087332793 -0.0010949018  0.0257304935
 10     13.954   3.806  19.028   -0.0146220302  0.0105927902  0.0214173741
 11     19.028   3.806  24.102   -0.0311995028  0.0155195008  0.0008556978
 12     24.102   3.806  29.176   -0.0310178735  0.0245344957 -0.0019978704
 13     -1.269   8.880   8.880   -0.0070991723  0.0153977213  0.0153977213
 14      3.806   8.880  13.954   -0.0010949018 -0.0087332793  0.0257304935
 15      8.880   8.880  19.028   -0.0042095066 -0.0042095066  0.0286444192
 16     13.954   8.880  24.102   -0.0196489401 -0.0020093714  0.0107461925
 17     19.028   8.880  29.176   -0.0237757503  0.0156072949  0.0005537078
 18     24.102   8.880  34.251   -0.0233873773  0.0258488205 -0.0018568860
 19     -1.269  13.954  13.954   -0.0059968084 -0.0004750515 -0.0004750515
 20      3.806  13.954  19.028    0.0105927902 -0.0146220302  0.0214173741
 21      8.880  13.954  24.102   -0.0020093714 -0.0196489401  0.0107461925
 22     13.954  13.954  29.176   -0.0048720434 -0.0048720434  0.0037738967
 23     19.028  13.954  34.251   -0.0084774250  0.0127970550 -0.0056628319
 24     24.102  13.954  39.325   -0.0103613453  0.0222195410 -0.0086753767
 25     -1.269  19.028  19.028    0.0089110724 -0.0073201921 -0.0073201921
 26      3.806  19.028  24.102    0.0155195008 -0.0311995028  0.0008556978
 27      8.880  19.028  29.176    0.0156072949 -0.0237757503  0.0005537078
 28     13.954  19.028  34.251    0.0127970550 -0.0084774250 -0.0056628319
 29     19.028  19.028  39.325    0.0079526844  0.0079526844 -0.0154026961
 30     24.102  19.028  44.399   -0.0062955473  0.0052911629 -0.0275157459
 31     -1.269  24.102  24.102    0.0071188059 -0.0196161233 -0.0196161233
 32      3.806  24.102  29.176    0.0245344957 -0.0310178735 -0.0019978704
 33      8.880  24.102  34.251    0.0258488205 -0.0233873773 -0.0018568860
 34     13.954  24.102  39.325    0.0222195410 -0.0103613453 -0.0086753767
 35     19.028  24.102  44.399    0.0052911629 -0.0062955473 -0.0275157459
 36     24.102  24.102  49.473    0.0018429536  0.0018429536 -0.0271937773
 37      3.806   3.806  -1.269    0.0145629703  0.0145629703 -0.0130723043
 38      8.880   3.806   3.806    0.0342232239  0.0038531009  0.0038531009
 39     13.954   3.806   8.880    0.0257304935 -0.0010949018 -0.0087332793
 40     19.028   3.806  13.954    0.0214173741  0.0105927902 -0.0146220302
 41     24.102   3.806  19.028    0.0008556978  0.0155195008 -0.0311995028
 42     29.176   3.806  24.102   -0.0019978704  0.0245344957 -0.0310178735
 43      3.806   8.880   3.806    0.0038531009  0.0342232239  0.0038531009
 44      8.880   8.880   8.880    0.0104253479  0.0104253479  0.0104253479
 45     13.954   8.880  13.954    0.0114711244  0.0155565819  0.0114711244
 46     19.028   8.880  19.028   -0.0025302048  0.0174958882 -0.0025302048
 47     24.102   8.880  24.102   -0.0106985183  0.0345852636 -0.0106985183
 48     29.176   8.880  29.176   -0.0125208501  0.0444673887 -0.0125208501
 49      3.806  13.954   8.880   -0.0010949018  0.0257304935 -0.0087332793
 50      8.880  13.954  13.954    0.0155565819  0.0114711244  0.0114711244
 51     13.954  13.954  19.028    0.0068387882  0.0068387882  0.0040414377
 52     19.028  13.954  24.102    0.0050742064  0.0212211111 -0.0011546560
 53     24.102  13.954  29.176   -0.0022922788  0.0391418066 -0.0100355095
 54     29.176  13.954  34.251   -0.0059635368  0.0482155855 -0.0137079762
 55      3.806  19.028  13.954    0.0105927902  0.0214173741 -0.0146220302
 56      8.880  19.028  19.028    0.0174958882 -0.0025302048 -0.0025302048
 57     13.954  19.028  24.102    0.0212211111  0.0050742064 -0.0011546560
 58     19.028  19.028  29.176    0.0204799133  0.0204799133 -0.0070449728
 59     24.102  19.028  34.251    0.0114252901  0.0371478441 -0.0174760834
 60     29.176  19.028  39.325   -0.0048281801  0.0345143337 -0.0335588657
 61      3.806  24.102  19.028    0.0155195008  0.0008556978 -0.0311995028
 62      8.880  24.102  24.102    0.0345852636 -0.0106985183 -0.0106985183
 63     13.954  24.102  29.176    0.0391418066 -0.0022922788 -0.0100355095
 64     19.028  24.102  34.251    0.0371478441  0.0114252901 -0.0174760834
 65     24.102  24.102  39.325    0.0155912615  0.0155912615 -0.0403583476
 66     29.176  24.102  44.399    0.0098500486  0.0234707684 -0.0420677637
 67      3.806  29.176  24.102    0.0245344957 -0.0019978704 -0.0310178735
 68      8.880  29.176  29.176    0.0444673887 -0.0125208501 -0.0125208501
 69     13.954  29.176  34.251    0.0482155855 -0.0059635368 -0.0137079762
 70     19.028  29.176  39.325    0.0345143337 -0.0048281801 -0.0335588657
 71     24.102  29.176  44.399    0.0234707684  0.0098500486 -0.0420677637
 72     29.176  29.176  49.473    0.0081882037  0.0081882037 -0.0505174465
 73      8.880   8.880  -1.269    0.0153977213  0.0153977213 -0.0070991723
 74     13.954   8.880   3.806    0.0257304935 -0.0087332793 -0.0010949018
 75     19.028   8.880   8.880    0.0286444192 -0.0042095066 -0.0042095066
 76     24.102   8.880  13.954    0.0107461925 -0.0020093714 -0.0196489401
 77     29.176   8.880  19.028    0.0005537078  0.0156072949 -0.0237757503
 78     34.251   8.880  24.102   -0.0018568860  0.0258488205 -0.0233873773
 79      8.880  13.954   3.806   -0.0087332793  0.0257304935 -0.0010949018
 80     13.954  13.954   8.880    0.0114711244  0.0114711244  0.0155565819
 81     19.028  13.954  13.954    0.0040414377  0.0068387882  0.0068387882
 82     24.102  13.954  19.028   -0.0011546560  0.0212211111  0.0050742064
 83     29.176  13.954  24.102   -0.0100355095  0.0391418066 -0.0022922788
 84     34.251  13.954  29.176   -0.0137079762  0.0482155855 -0.0059635368
 85      8.880  19.028   8.880   -0.0042095066  0.0286444192 -0.0042095066
 86     13.954  19.028  13.954    0.0068387882  0.0040414377  0.0068387882
 87     19.028  19.028  19.028    0.0119066777  0.0119066777  0.0119066777
 88     24.102  19.028  24.102    0.0078297950  0.0278946035  0.0078297950
 89     29.176  19.028  29.176   -0.0032132645  0.0446747347 -0.0032132645
 90     34.251  19.028  34.251   -0.0191524898  0.0418811470 -0.0191524898
 91      8.880  24.102  13.954   -0.0020093714  0.0107461925 -0.0196489401
 92     13.954  24.102  19.028    0.0212211111 -0.0011546560  0.0050742064
 93     19.028  24.102  24.102    0.0278946035  0.0078297950  0.0078297950
 94     24.102  24.102  29.176    0.0218689805  0.0218689805 -0.0000607073
 95     29.176  24.102  34.251   -0.0018267841  0.0261751637 -0.0234308697
 96     34.251  24.102  39.325   -0.0075734512  0.0337086768 -0.0293385726
 97      8.880  29.176  19.028    0.0156072949  0.0005537078 -0.0237757503
 98     13.954  29.176  24.102    0.0391418066 -0.0100355095 -0.0022922788
 99     19.028  29.176  29.176    0.0446747347 -0.0032132645 -0.0032132645
100     24.102  29.176  34.251    0.0261751637 -0.0018267841 -0.0234308697
101     29.176  29.176  39.325    0.0129048117  0.0129048117 -0.0364383434
102     34.251  29.176  44.399   -0.0023065081  0.0109384760 -0.0470467967
103      8.880  34.251  24.102    0.0258488205 -0.0018568860 -0.0233873773
104     13.954  34.251  29.176    0.0482155855 -0.0137079762 -0.0059635368
105     19.028  34.251  34.251    0.0418811470 -0.0191524898 -0.0191524898
106     24.102  34.251  39.325    0.0337086768 -0.0075734512 -0.0293385726
107     29.176  34.251  44.399    0.0109384760 -0.0023065081 -0.0470467967
108     34.251  34.251  49.473    0.0075966958  0.0075966958 -0.0433006285
109     13.954  13.954  -1.269   -0.0004750515 -0.0004750515 -0.0059968084
110     19.028  13.954   3.806    0.0214173741 -0.0146220302  0.0105927902
111     24.102  13.954   8.880    0.0107461925 -0.0196489401 -0.0020093714
112     29.176  13.954  13.954    0.0037738967 -0.0048720434 -0.0048720434
113     34.251  13.954  19.028   -0.0056628319  0.0127970550 -0.0084774250
114     39.325  13.954  24.102   -0.0086753767  0.0222195410 -0.0103613453
115     13.954  19.028   3.806   -0.0146220302  0.0214173741  0.0105927902
116     19.028  19.028   8.880   -0.0025302048 -0.0025302048  0.0174958882
117     24.102  19.028  13.954   -0.0011546560  0.0050742064  0.0212211111
118     29.176  19.028  19.028   -0.0070449728  0.0204799133  0.0204799133
119     34.251  19.028  24.102   -0.0174760834  0.0371478441  0.0114252901
120     39.325  19.028  29.176   -0.0335588657  0.0345143337 -0.0048281801
121     13.954  24.102   8.880   -0.0196489401  0.0107461925 -0.0020093714
122     19.028  24.102  13.954    0.0050742064 -0.0011546560  0.0212211111
123     24.102  24.102  19.028    0.0078297950  0.0078297950  0.0278946035
124     29.176  24.102  24.102   -0.0000607073  0.0218689805  0.0218689805
125     34.251  24.102  29.176   -0.0234308697  0.0261751637 -0.0018267841
126     39.325  24.102  34.251   -0.0293385726  0.0337086768 -0.0075734512
127     13.954  29.176  13.954   -0.0048720434  0.0037738967 -0.0048720434
128     19.028  29.176  19.028    0.0204799133 -0.0070449728  0.0204799133
129     24.102  29.176  24.102    0.0218689805 -0.0000607073  0.0218689805
130     29.176  29.176  29.176    0.0011106785  0.0011106785  0.0011106785
131     34.251  29.176  34.251   -0.0116367366  0.0158422743 -0.0116367366
132     39.325  29.176  39.325   -0.0269507923  0.0140376661 -0.0269507923
133     13.954  34.251  19.028    0.0127970550 -0.0056628319 -0.0084774250
134     19.028  34.251  24.102    0.0371478441 -0.0174760834  0.0114252901
135     24.102  34.251  29.176    0.0261751637 -0.0234308697 -0.0018267841
136     29.176  34.251  34.251    0.0158422743 -0.0116367366 -0.0116367366
137     34.251  34.251  39.325   -0.0063791059 -0.0063791059 -0.0338904860
138     39.325  34.251  44.399   -0.0089985194  0.0039874093 -0.0321785703
139     13.954  39.325  24.102    0.0222195410 -0.0086753767 -0.0103613453
140     19.028  39.325  29.176    0.0345143337 -0.0335588657 -0.0048281801
141     24.102  39.325  34.251    0.0337086768 -0.0293385726 -0.0075734512
142     29.176  39.325  39.325    0.0140376661 -0.0269507923 -0.0269507923
143     34.251  39.325  44.399    0.0039874093 -0.0089985194 -0.0321785703
144     39.325  39.325  49.473    0.0021564616  0.0021564616 -0.0287317492
145     19.028  19.028  -1.269   -0.0073201921 -0.0073201921  0.0089110724
146     24.102  19.028   3.806    0.0008556978 -0.0311995028  0.0155195008
147     29.176  19.028   8.880    0.0005537078 -0.0237757503  0.0156072949
148     34.251  19.028  13.954   -0.0056628319 -0.0084774250  0.0127970550
149     39.325  19.028  19.028   -0.0154026961  0.0079526844  0.0079526844
150     44.399  19.028  24.102   -0.0275157459  0.0052911629 -0.0062955473
151     19.028  24.102   3.806   -0.0311995028  0.0008556978  0.0155195008
152     24.102  24.102   8.880   -0.0106985183 -0.0106985183  0.0345852636
153     29.176  24.102  13.954   -0.0100355095 -0.0022922788  0.0391418066
154     34.251  24.102  19.028   -0.0174760834  0.0114252901  0.0371478441
155     39.325  24.102  24.102   -0.0403583476  0.0155912615  0.0155912615
156     44.399  24.102  29.176   -0.0420677637  0.0234707684  0.0098500486
157     19.028  29.176   8.880   -0.0237757503  0.0005537078  0.0156072949
158     24.102  29.176  13.954   -0.0022922788 -0.0100355095  0.0391418066
159     29.176  29.176  19.028   -0.0032132645 -0.0032132645  0.0446747347
160     34.251  29.176  24.102   -0.0234308697 -0.0018267841  0.0261751637
161     39.325  29.176  29.176   -0.0364383434  0.0129048117  0.0129048117
162     44.399  29.176  34.251   -0.0470467967  0.0109384760 -0.0023065081
163     19.028  34.251  13.954   -0.0084774250 -0.0056628319  0.0127970550
164     24.102  34.251  19.028    0.0114252901 -0.0174760834  0.0371478441
165     29.176  34.251  24.102   -0.0018267841 -0.0234308697  0.0261751637
166     34.251  34.251  29.176   -0.0116367366 -0.0116367366  0.0158422743
167     39.325  34.251  34.251   -0.0338904860 -0.0063791059 -0.0063791059
168     44.399  34.251  39.325   -0.0321785703  0.0039874093 -0.0089985194
169     19.028  39.325  19.028    0.0079526844 -0.0154026961  0.0079526844
170     24.102  39.325  24.102    0.0155912615 -0.0403583476  0.0155912615
171     29.176  39.325  29.176    0.0129048117 -0.0364383434  0.0129048117
172     34.251  39.325  34.251   -0.0063791059 -0.0338904860 -0.0063791059
173     39.325  39.325  39.325   -0.0158260123 -0.0158260123 -0.0158260123
174     44.399  39.325  44.399   -0.0142436394 -0.0045532178 -0.0142436394
175     19.028  44.399  24.102    0.0052911629 -0.0275157459 -0.0062955473
176     24.102  44.399  29.176    0.0234707684 -0.0420677637  0.0098500486
177     29.176  44.399  34.251    0.0109384760 -0.0470467967 -0.0023065081
178     34.251  44.399  39.325    0.0039874093 -0.0321785703 -0.0089985194
179     39.325  44.399  44.399   -0.0045532178 -0.0142436394 -0.0142436394
180     44.399  44.399  49.473   -0.0045969496 -0.0045969496 -0.0125434836
181     24.102  24.102  -1.269   -0.0196161233 -0.0196161233  0.0071188059
182     29.176  24.102   3.806   -0.0019978704 -0.0310178735  0.0245344957
183     34.251  24.102   8.880   -0.0018568860 -0.0233873773  0.0258488205
184     39.325  24.102  13.954   -0.0086753767 -0.0103613453  0.0222195410
185     44.399  24.102  19.028   -0.0275157459 -0.0062955473  0.0052911629
186     49.473  24.102  24.102   -0.0271937773  0.0018429536  0.0018429536
187     24.102  29.176   3.806   -0.0310178735 -0.0019978704  0.0245344957
188     29.176  29.176   8.880   -0.0125208501 -0.0125208501  0.0444673887
189     34.251  29.176  13.954   -0.0137079762 -0.0059635368  0.0482155855
190     39.325  29.176  19.028   -0.0335588657 -0.0048281801  0.0345143337
191     44.399  29.176  24.102   -0.0420677637  0.0098500486  0.0234707684
192     49.473  29.176  29.176   -0.0505174465  0.0081882037  0.0081882037
193     24.102  34.251   8.880   -0.0233873773 -0.0018568860  0.0258488205
194     29.176  34.251  13.954   -0.0059635368 -0.0137079762  0.0482155855
195     34.251  34.251  19.028   -0.0191524898 -0.0191524898  0.0418811470
196     39.325  34.251  24.102   -0.0293385726 -0.0075734512  0.0337086768
197     44.399  34.251  29.176   -0.0470467967 -0.0023065081  0.0109384760
198     49.473  34.251  34.251   -0.0433006285  0.0075966958  0.0075966958
199     24.102  39.325  13.954   -0.0103613453 -0.0086753767  0.0222195410
200     29.176  39.325  19.028   -0.0048281801 -0.0335588657  0.0345143337
201     34.251  39.325  24.102   -0.0075734512 -0.0293385726  0.0337086768
202     39.325  39.325  29.176   -0.0269507923 -0.0269507923  0.0140376661
203     44.399  39.325  34.251   -0.0321785703 -0.0089985194  0.0039874093
204     49.473  39.325  39.325   -0.0287317492  0.0021564616  0.0021564616
205     24.102  44.399  19.028   -0.0062955473 -0.0275157459  0.0052911629
206     29.176  44.399  24.102    0.0098500486 -0.0420677637  0.0234707684
207     34.251  44.399  29.176   -0.0023065081 -0.0470467967  0.0109384760
208     39.325  44.399  34.251   -0.0089985194 -0.0321785703  0.0039874093
209     44.399  44.399  39.325   -0.0142436394 -0.0142436394 -0.0045532178
210     49.473  44.399  44.399   -0.0125434836 -0.0045969496 -0.0045969496
211     24.102  49.473  24.102    0.0018429536 -0.0271937773  0.0018429536
212     29.176  49.473  29.176    0.0081882037 -0.0505174465  0.0081882037
213     34.251  49.473  34.251    0.0075966958 -0.0433006285  0.0075966958
214     39.325  49.473  39.325    0.0021564616 -0.0287317492  0.0021564616
215     44.399  49.473  44.399   -0.0045969496 -0.0125434836 -0.0045969496
216     49.473  49.473  49.473   -0.0151873651 -0.0151873651 -0.0151873651
217      1.269   1.269   1.269    0.0025493247  0.0025493247  0.0025493247
218      6.343   1.269   6.343    0.0196161233 -0.0071188059  0.0196161233
219     11.417   1.269  11.417    0.0073201921 -0.0089110724  0.0073201921
220     16.491   1.269  16.491    0.0004750515  0.0059968084  0.0004750515
221     21.565   1.269  21.565   -0.0153977213  0.0070991723 -0.0153977213
222     26.639   1.269  26.639   -0.0145629703  0.0130723043 -0.0145629703
223      1.269   6.343   6.343   -0.0071188059  0.0196161233  0.0196161233
224      6.343   6.343  11.417   -0.0018429536 -0.0018429536  0.0271937773
225     11.417   6.343  16.491   -0.0052911629  0.0062955473  0.0275157459
226     16.491   6.343  21.565   -0.0222195410  0.0103613453  0.0086753767
227     21.565   6.343  26.639   -0.0258488205  0.0233873773  0.0018568860
228     26.639   6.343  31.714   -0.0245344957  0.0310178735  0.0019978704
229      1.269  11.417  11.417   -0.0089110724  0.0073201921  0.0073201921
230      6.343  11.417  16.491    0.0062955473 -0.0052911629  0.0275157459
231     11.417  11.417  21.565   -0.0079526844 -0.0079526844  0.0154026961
232     16.491  11.417  26.639   -0.0127970550  0.0084774250  0.0056628319
233     21.565  11.417  31.714   -0.0156072949  0.0237757503 -0.0005537078
234     26.639  11.417  36.788   -0.0155195008  0.0311995028 -0.0008556978
235      1.269  16.491  16.491    0.0059968084  0.0004750515  0.0004750515
236      6.343  16.491  21.565    0.0103613453 -0.0222195410  0.0086753767
237     11.417  16.491  26.639    0.0084774250 -0.0127970550  0.0056628319
238     16.491  16.491  31.714    0.0048720434  0.0048720434 -0.0037738967
239     21.565  16.491  36.788    0.0020093714  0.0196489401 -0.0107461925
240     26.639  16.491  41.862   -0.0105927902  0.0146220302 -0.0214173741
241      1.269  21.565  21.565    0.0070991723 -0.0153977213 -0.0153977213
242      6.343  21.565  26.639    0.0233873773 -0.0258488205  0.0018568860
243     11.417  21.565  31.714    0.0237757503 -0.0156072949 -0.0005537078
244     16.491  21.565  36.788    0.0196489401  0.0020093714 -0.0107461925
245     21.565  21.565  41.862    0.0042095066  0.0042095066 -0.0286444192
246     26.639  21.565  46.936    0.0010949018  0.0087332793 -0.0257304935
247      1.269  26.639  26.639    0.0130723043 -0.0145629703 -0.0145629703
248      6.343  26.639  31.714    0.0310178735 -0.0245344957  0.0019978704
249     11.417  26.639  36.788    0.0311995028 -0.0155195008 -0.0008556978
250     16.491  26.639  41.862    0.0146220302 -0.0105927902 -0.0214173741
251     21.565  26.639  46.936    0.0087332793  0.0010949018 -0.0257304935
252     26.639  26.639  52.010   -0.0038531009 -0.0038531009 -0.0342232239
253      6.343   6.343   1.269    0.0196161233  0.0196161233 -0.0071188059
254     11.417   6.343   6.343    0.0271937773 -0.0018429536 -0.0018429536
255     16.491   6.343  11.417    0.0275157459  0.0062955473 -0.0052911629
256     21.565   6.343  16.491    0.0086753767  0.0103613453 -0.0222195410
257     26.639   6.343  21.565    0.0018568860  0.0233873773 -0.0258488205
258     31.714   6.343  26.639    0.0019978704  0.0310178735 -0.0245344957
259      6.343  11.417   6.343   -0.0018429536  0.0271937773 -0.0018429536
260     11.417  11.417  11.417    0.0151873651  0.0151873651  0.0151873651
261     16.491  11.417  16.491    0.0045969496  0.0125434836  0.0045969496
262     21.565  11.417  21.565   -0.0021564616  0.0287317492 -0.0021564616
263     26.639  11.417  26.639   -0.0075966958  0.0433006285 -0.0075966958
264     31.714  11.417  31.714   -0.0081882037  0.0505174465 -0.0081882037
265      6.343  16.491  11.417    0.0062955473  0.0275157459 -0.0052911629
266     11.417  16.491  16.491    0.0125434836  0.0045969496  0.0045969496
267     16.491  16.491  21.565    0.0142436394  0.0142436394  0.0045532178
268     21.565  16.491  26.639    0.0089985194  0.0321785703 -0.0039874093
269     26.639  16.491  31.714    0.0023065081  0.0470467967 -0.0109384760
270     31.714  16.491  36.788   -0.0098500486  0.0420677637 -0.0234707684
271      6.343  21.565  16.491    0.0103613453  0.0086753767 -0.0222195410
272     11.417  21.565  21.565    0.0287317492 -0.0021564616 -0.0021564616
273     16.491  21.565  26.639    0.0321785703  0.0089985194 -0.0039874093
274     21.565  21.565  31.714    0.0269507923  0.0269507923 -0.0140376661
275     26.639  21.565  36.788    0.0075734512  0.0293385726 -0.0337086768
276     31.714  21.565  41.862    0.0048281801  0.0335588657 -0.0345143337
277      6.343  26.639  21.565    0.0233873773  0.0018568860 -0.0258488205
278     11.417  26.639  26.639    0.0433006285 -0.0075966958 -0.0075966958
279     16.491  26.639  31.714    0.0470467967  0.0023065081 -0.0109384760
280     21.565  26.639  36.788    0.0293385726  0.0075734512 -0.0337086768
281     26.639  26.639  41.862    0.0191524898  0.0191524898 -0.0418811470
282     31.714  26.639  46.936    0.0059635368  0.0137079762 -0.0482155855
283      6.343  31.714  26.639    0.0310178735  0.0019978704 -0.0245344957
284     11.417  31.714  31.714    0.0505174465 -0.0081882037 -0.0081882037
285     16.491  31.714  36.788    0.0420677637 -0.0098500486 -0.0234707684
286     21.565  31.714  41.862    0.0335588657  0.0048281801 -0.0345143337
287     26.639  31.714  46.936    0.0137079762  0.0059635368 -0.0482155855
288     31.714  31.714  52.010    0.0125208501  0.0125208501 -0.0444673887
289     11.417  11.417   1.269    0.0073201921  0.0073201921 -0.0089110724
290     16.491  11.417   6.343    0.0275157459 -0.0052911629  0.0062955473
291     21.565  11.417  11.417    0.0154026961 -0.0079526844 -0.0079526844
292     26.639  11.417  16.491    0.0056628319  0.0084774250 -0.0127970550
293     31.714  11.417  21.565   -0.0005537078  0.0237757503 -0.0156072949
294     36.788  11.417  26.639   -0.0008556978  0.0311995028 -0.0155195008
295     11.417  16.491   6.343   -0.0052911629  0.0275157459  0.0062955473
296     16.491  16.491  11.417    0.0045969496  0.0045969496  0.0125434836
297     21.565  16.491  16.491    0.0045532178  0.0142436394  0.0142436394
298     26.639  16.491  21.565   -0.0039874093  0.0321785703  0.0089985194
299     31.714  16.491  26.639   -0.0109384760  0.0470467967  0.0023065081
300     36.788  16.491  31.714   -0.0234707684  0.0420677637 -0.0098500486
301     11.417  21.565  11.417   -0.0079526844  0.0154026961 -0.0079526844
302     16.491  21.565  16.491    0.0142436394  0.0045532178  0.0142436394
303     21.565  21.565  21.565    0.0158260123  0.0158260123  0.0158260123
304     26.639  21.565  26.639    0.0063791059  0.0338904860  0.0063791059
305     31.714  21.565  31.714   -0.0129048117  0.0364383434 -0.0129048117
306     36.788  21.565  36.788   -0.0155912615  0.0403583476 -0.0155912615
307     11.417  26.639  16.491    0.0084774250  0.0056628319 -0.0127970550
308     16.491  26.639  21.565    0.0321785703 -0.0039874093  0.0089985194
309     21.565  26.639  26.639    0.0338904860  0.0063791059  0.0063791059
310     26.639  26.639  31.714    0.0116367366  0.0116367366 -0.0158422743
311     31.714  26.639  36.788    0.0018267841  0.0234308697 -0.0261751637
312     36.788  26.639  41.862   -0.0114252901  0.0174760834 -0.0371478441
313     11.417  31.714  21.565    0.0237757503 -0.0005537078 -0.0156072949
314     16.491  31.714  26.639    0.0470467967 -0.0109384760  0.0023065081
315     21.565  31.714  31.714    0.0364383434 -0.0129048117 -0.0129048117
316     26.639  31.714  36.788    0.0234308697  0.0018267841 -0.0261751637
317     31.714  31.714  41.862    0.0032132645  0.0032132645 -0.0446747347
318     36.788  31.714  46.936    0.0022922788  0.0100355095 -0.0391418066
319     11.417  36.788  26.639    0.0311995028 -0.0008556978 -0.0155195008
320     16.491  36.788  31.714    0.0420677637 -0.0234707684 -0.0098500486
321     21.565  36.788  36.788    0.0403583476 -0.0155912615 -0.0155912615
322     26.639  36.788  41.862    0.0174760834 -0.0114252901 -0.0371478441
323     31.714  36.788  46.936    0.0100355095  0.0022922788 -0.0391418066
324     36.788  36.788  52.010    0.0106985183  0.0106985183 -0.0345852636
325     16.491  16.491   1.269    0.0004750515  0.0004750515  0.0059968084
326     21.565  16.491   6.343    0.0086753767 -0.0222195410  0.0103613453
327     26.639  16.491  11.417    0.0056628319 -0.0127970550  0.0084774250
328     31.714  16.491  16.491   -0.0037738967  0.0048720434  0.0048720434
329     36.788  16.491  21.565   -0.0107461925  0.0196489401  0.0020093714
330     41.862  16.491  26.639   -0.0214173741  0.0146220302 -0.0105927902
331     16.491  21.565   6.343   -0.0222195410  0.0086753767  0.0103613453
332     21.565  21.565  11.417   -0.0021564616 -0.0021564616  0.0287317492
333     26.639  21.565  16.491   -0.0039874093  0.0089985194  0.0321785703
334     31.714  21.565  21.565   -0.0140376661  0.0269507923  0.0269507923
335     36.788  21.565  26.639   -0.0337086768  0.0293385726  0.0075734512
336     41.862  21.565  31.714   -0.0345143337  0.0335588657  0.0048281801
337     16.491  26.639  11.417   -0.0127970550  0.0056628319  0.0084774250
338     21.565  26.639  16.491    0.0089985194 -0.0039874093  0.0321785703
339     26.639  26.639  21.565    0.0063791059  0.0063791059  0.0338904860
340     31.714  26.639  26.639   -0.0158422743  0.0116367366  0.0116367366
341     36.788  26.639  31.714   -0.0261751637  0.0234308697  0.0018267841
342     41.862  26.639  36.788   -0.0371478441  0.0174760834 -0.0114252901
343     16.491  31.714  16.491    0.0048720434 -0.0037738967  0.0048720434
344     21.565  31.714  21.565    0.0269507923 -0.0140376661  0.0269507923
345     26.639  31.714  26.639    0.0116367366 -0.0158422743  0.0116367366
346     31.714  31.714  31.714   -0.0011106785 -0.0011106785 -0.0011106785
347     36.788  31.714  36.788   -0.0218689805  0.0000607073 -0.0218689805
348     41.862  31.714  41.862   -0.0204799133  0.0070449728 -0.0204799133
349     16.491  36.788  21.565    0.0196489401 -0.0107461925  0.0020093714
350     21.565  36.788  26.639    0.0293385726 -0.0337086768  0.0075734512
351     26.639  36.788  31.714    0.0234308697 -0.0261751637  0.0018267841
352     31.714  36.788  36.788    0.0000607073 -0.0218689805 -0.0218689805
353     36.788  36.788  41.862   -0.0078297950 -0.0078297950 -0.0278946035
354     41.862  36.788  46.936   -0.0050742064  0.0011546560 -0.0212211111
355     16.491  41.862  26.639    0.0146220302 -0.0214173741 -0.0105927902
356     21.565  41.862  31.714    0.0335588657 -0.0345143337  0.0048281801
357     26.639  41.862  36.788    0.0174760834 -0.0371478441 -0.0114252901
358     31.714  41.862  41.862    0.0070449728 -0.0204799133 -0.0204799133
359     36.788  41.862  46.936    0.0011546560 -0.0050742064 -0.0212211111
360     41.862  41.862  52.010    0.0025302048  0.0025302048 -0.0174958882
361     21.565  21.565   1.269   -0.0153977213 -0.0153977213  0.0070991723
362     26.639  21.565   6.343    0.0018568860 -0.0258488205  0.0233873773
363     31.714  21.565  11.417   -0.0005537078 -0.0156072949  0.0237757503
364     36.788  21.565  16.491   -0.0107461925  0.0020093714  0.0196489401
365     41.862  21.565  21.565   -0.0286444192  0.0042095066  0.0042095066
366     46.936  21.565  26.639   -0.0257304935  0.0087332793  0.0010949018
367     21.565  26.639   6.343   -0.0258488205  0.0018568860  0.0233873773
368     26.639  26.639  11.417   -0.0075966958 -0.0075966958  0.0433006285
369     31.714  26.639  16.491   -0.0109384760  0.0023065081  0.0470467967
370     36.788  26.639  21.565   -0.0337086768  0.0075734512  0.0293385726
371     41.862  26.639  26.639   -0.0418811470  0.0191524898  0.0191524898
372     46.936  26.639  31.714   -0.0482155855  0.0137079762  0.0059635368
373     21.565  31.714  11.417   -0.0156072949 -0.0005537078  0.0237757503
374     26.639  31.714  16.491    0.0023065081 -0.0109384760  0.0470467967
375     31.714  31.714  21.565   -0.0129048117 -0.0129048117  0.0364383434
376     36.788  31.714  26.639   -0.0261751637  0.0018267841  0.0234308697
377     41.862  31.714  31.714   -0.0446747347  0.0032132645  0.0032132645
378     46.936  31.714  36.788   -0.0391418066  0.0100355095  0.0022922788
379     21.565  36.788  16.491    0.0020093714 -0.0107461925  0.0196489401
380     26.639  36.788  21.565    0.0075734512 -0.0337086768  0.0293385726
381     31.714  36.788  26.639    0.0018267841 -0.0261751637  0.0234308697
382     36.788  36.788  31.714   -0.0218689805 -0.0218689805  0.0000607073
383     41.862  36.788  36.788   -0.0278946035 -0.0078297950 -0.0078297950
384     46.936  36.788  41.862   -0.0212211111  0.0011546560 -0.0050742064
385     21.565  41.862  21.565    0.0042095066 -0.0286444192  0.0042095066
386     26.639  41.862  26.639    0.0191524898 -0.0418811470  0.0191524898
387     31.714  41.862  31.714    0.0032132645 -0.0446747347  0.0032132645
388     36.788  41.862  36.788   -0.0078297950 -0.0278946035 -0.0078297950
389     41.862  41.862  41.862   -0.0119066777 -0.0119066777 -0.0119066777
390     46.936  41.862  46.936   -0.0068387882 -0.0040414377 -0.0068387882
391     21.565  46.936  26.639    0.0087332793 -0.0257304935  0.0010949018
392     26.639  46.936  31.714    0.0137079762 -0.0482155855  0.0059635368
393     31.714  46.936  36.788    0.0100355095 -0.0391418066  0.0022922788
394     36.788  46.936  41.862    0.0011546560 -0.0212211111 -0.0050742064
395     41.862  46.936  46.936   -0.0040414377 -0.0068387882 -0.0068387882
396     46.936  46.936  52.010   -0.0114711244 -0.0114711244 -0.0155565819
397     26.639  26.639   1.269   -0.0145629703 -0.0145629703  0.0130723043
398     31.714  26.639   6.343    0.0019978704 -0.0245344957  0.0310178735
399     36.788  26.639  11.417   -0.0008556978 -0.0155195008  0.0311995028
400     41.862  26.639  16.491   -0.0214173741 -0.0105927902  0.0146220302
401     46.936  26.639  21.565   -0.0257304935  0.0010949018  0.0087332793
402     52.010  26.639  26.639   -0.0342232239 -0.0038531009 -0.0038531009
403     26.639  31.714   6.343   -0.0245344957  0.0019978704  0.0310178735
404     31.714  31.714  11.417   -0.0081882037 -0.0081882037  0.0505174465
405     36.788  31.714  16.491   -0.0234707684 -0.0098500486  0.0420677637
406     41.862  31.714  21.565   -0.0345143337  0.0048281801  0.0335588657
407     46.936  31.714  26.639   -0.0482155855  0.0059635368  0.0137079762
408     52.010  31.714  31.714   -0.0444673887  0.0125208501  0.0125208501
409     26.639  36.788  11.417   -0.0155195008 -0.0008556978  0.0311995028
410     31.714  36.788  16.491   -0.0098500486 -0.0234707684  0.0420677637
411     36.788  36.788  21.565   -0.0155912615 -0.0155912615  0.0403583476
412     41.862  36.788  26.639   -0.0371478441 -0.0114252901  0.0174760834
413     46.936  36.788  31.714   -0.0391418066  0.0022922788  0.0100355095
414     52.010  36.788  36.788   -0.0345852636  0.0106985183  0.0106985183
415     26.639  41.862  16.491   -0.0105927902 -0.0214173741  0.0146220302
416     31.714  41.862  21.565    0.0048281801 -0.0345143337  0.0335588657
417     36.788  41.862  26.639   -0.0114252901 -0.0371478441  0.0174760834
418     41.862  41.862  31.714   -0.0204799133 -0.0204799133  0.0070449728
419     46.936  41.862  36.788   -0.0212211111 -0.0050742064  0.0011546560
420     52.010  41.862  41.862   -0.0174958882  0.0025302048  0.0025302048
421     26.639  46.936  21.565    0.0010949018 -0.0257304935  0.0087332793
422     31.714  46.936  26.639    0.0059635368 -0.0482155855  0.0137079762
423     36.788  46.936  31.714    0.0022922788 -0.0391418066  0.0100355095
424     41.862  46.936  36.788   -0.0050742064 -0.0212211111  0.0011546560
425     46.936  46.936  41.862   -0.0068387882 -0.0068387882 -0.0040414377
426     52.010  46.936  46.936   -0.0155565819 -0.0114711244 -0.0114711244
427     26.639  52.010  26.639   -0.0038531009 -0.0342232239 -0.0038531009
428     31.714  52.010  31.714    0.0125208501 -0.0444673887  0.0125208501
429     36.788  52.010  36.788    0.0106985183 -0.0345852636  0.0106985183
430     41.862  52.010  41.862    0.0025302048 -0.0174958882  0.0025302048
431     46.936  52.010  46.936   -0.0114711244 -0.0155565819 -0.0114711244
432     52.010  52.010  52.010   -0.0104253479 -0.0104253479 -0.0104253479

 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
     -20.56573689-20.56573689-20.56573689  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
         -5.36048    -5.36048    -5.36048     0.00000     0.00000     0.00000

  TOTAL COMPUTING TIME FOR JOB:     734.84

  TOTAL ELAPSED COMPUTING TIME:     882.90