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 14:48:43 2003 ON   64 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:      145.533 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          =   8
 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:    8 BANDS SIMULTANEOUS
 ADDITIONAL OUTPUT: DIAGPERF
 ADDITIONAL OUTPUT: TIMING
 ADDITIONAL OUTPUT: DIAGCONV


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


 TIME FOR GSPACE SETUP:      12.157
 SIZE OF POTENTIAL GSPACE =    14890 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:       9.074


 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:       4.596
   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:       0.162

----------------- DIRECT MINIMIZATION OF ENERGY FUNCTIONAL -----------------
 TIME FOR GSPACE SETUP:       1.084

 MEMORY USAGE:
 ---------------------------
                    STRUCTURE               Mb/proc
                                  =
            est. executable size  =     12.000000
            FFT structure         =     31.479492
            pot decl read_pseudo  =      1.817627
            pot_gspace            =     16.377716
            vout                  =      0.227203
            k_gspace              =      0.151108
            wavefunction- all k   =     24.742950
            mixing in scfloop     =      9.542542
            real space NON-local  =      0.894165
 +  start guess memory
            glist-to map vloc     =      0.250000
            dense ham             =      0.250000
            vnlsub map Vnon-loc   =     13.500000
 or +  diagonalization memory
            wf copy in CG         =    123.714752
            occupied space in CG  =     23.045685

 Estimated total memory usage:    243.993 MBytes / proc
 
 START GUESS SIZE   941
 PROCESSOR GRID   8 x   8 BLOCKSIZE  32

 Eigenvalues from submatrix diagonalization:
 -------------------------------------------
  -0.01890134127073  -0.01890134127073  -0.01890134127073  -0.01890134127073
  -0.01890134127073  -0.01890134127073   0.00000000141700   0.01183267127810
   0.01183267127810   0.01183267127810   0.01183267127810   0.01183267127810
   0.01183267127810   0.01183267127810   0.01183267127810   0.03889813405849
   0.03889813405849   0.03889813405849   0.03889813405849   0.03889813405849
   0.03889813405849   0.03889813405849   0.03889813405849   0.03889813405849
   0.03889813405849   0.03889813405849   0.03889813405849   0.05381402053433
   0.05381402053433   0.05381402053433   0.05381402053433   0.05381402053433
   0.05381402053433   0.05381402053433   0.05381402053433   0.05381402053433
   0.05381402053433   0.05381402053433   0.05381402053433   0.05381402053433
   0.05381402053433   0.05381402053433   0.05381402053433   0.05381402053433
   0.05381402053433   0.05381402053433   0.05381402053433   0.05381402053433
   0.05381402053433   0.05381402053433   0.05381402053433   0.08881396033985
   0.08881396033985   0.08881396033985   0.08881396033985   0.08881396033985
   0.08881396033985   0.08957266275629   0.08957266275629   0.08957266275629
   0.08957266275629   0.08957266275629   0.08957266275629   0.08957266275629
   0.08957266275629   0.12550312696788   0.12550312696788   0.12550312696788
   0.12550312696788   0.12550312696788   0.12550312696788   0.12550312696788
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   0.12550312696788   0.12550312696788   0.12550312696788   0.12550312696788
   0.12550312696788   0.14165003951863   0.14165003951863   0.14165003951863
   0.14165003951863   0.14165003951863   0.14165003951863   0.14165003951863
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   0.14165003951863   0.14165003951863   0.14165003951863   0.14165003951863
   0.14165003951863   0.14656597543740   0.14656597543740   0.14656597543740
   0.14656597543740   0.14656597543740   0.14656597543740   0.14656597543740
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   0.14656597543740   0.14656597543740   0.14656597543740   0.14656597543740
   0.14656597543740   0.14656597543740   0.14656597543740   0.14656597543740
   0.14656597543740   0.16075813941633   0.16075813941633   0.16075813941633
   0.16075813941633   0.19209671866835   0.19209671866835   0.19209671866835
   0.19209671866835   0.19209671866835   0.19209671866835   0.19209671866835
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   0.19209671866835   0.21319864857160   0.21319864857160   0.21319864857160
   0.21319864857160   0.21319864857160   0.21319864857160   0.21319864857160
   0.21319864857160   0.21319864857160   0.21319864857160   0.21319864857160
   0.21319864857160   0.21494918977067   0.21494918977067   0.21494918977067
   0.21494918977067   0.21494918977067   0.21494918977067   0.21494918977067
   0.21494918977067   0.21494918977067   0.21494918977067   0.21494918977067
   0.21494918977067   0.21494918977067   0.21494918977067   0.21494918977067
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   0.21494918977067   0.21494918977067   0.21494918977067   0.21494918977067
   0.21494918977067   0.26588208063239   0.26588208063239   0.26588208063239
   0.26588208063239   0.26588208063239   0.26588208063239   0.29593430794921
   0.29593430794921   0.29593430794921   0.29593430794921   0.29593430794921
   0.29593430794921   0.29593430794921   0.29593430794921   0.29593430794921
   0.29593430794921   0.29593430794921   0.29593430794921   0.29593430794921
   0.29593430794921   0.29593430794921   0.29593430794921   0.29593430794921
   0.29593430794921   0.29593430794921   0.29593430794921   0.29593430794921
   0.29593430794921   0.29593430794921   0.29593430794921   0.34829651664578
   0.34829651664578   0.34829651664578   0.34829651664578   0.34829651664578
   0.34829651664578   0.34829651664578   0.34829651664578   0.34829651664578
   0.34829651664578   0.34829651664578   0.34829651664578   0.36720975923473
   0.36720975923473   0.36720975923473   0.36720975923473   0.36720975923473
   0.36720975923473   0.36720975923473   0.36720975923473   0.36720975923473
   0.36720975923473   0.36720975923473   0.36720975923473   0.36720975923473
   0.36720975923473   0.36720975923473   0.36720975923473   0.36720975923473
   0.36720975923473   0.36720975923473   0.36720975923473   0.36720975923473
   0.36720975923473   0.36720975923473   0.36720975923473   0.37512743316912
   0.37512743316912   0.37512743316912   0.37512743316912   0.37512743316912
   0.37512743316912   0.37512743316912   0.37512743316912   0.37512743316912
   0.37512743316912   0.37512743316912   0.37512743316912   0.37512743316912
   0.37512743316912   0.37512743316912   0.37512743316912   0.37512743316912
   0.37512743316912   0.37512743316912   0.37512743316912   0.37512743316912
   0.37512743316912   0.37512743316912   0.37512743316912   0.38025836962524
   0.38025836962524   0.38025836962524   0.38025836962524   0.38025836962524
   0.38025836962524   0.38025836962524   0.38025836962524   0.38025836962524
   0.38025836962524   0.38025836962524   0.38025836962524   0.38025836962524
   0.38025836962524   0.38025836962524   0.38025836962524   0.38025836962524
   0.38025836962524   0.38025836962524   0.38025836962524   0.38025836962524
   0.38025836962524   0.38025836962524   0.38025836962524   0.40487595934108
   0.40487595934108   0.40487595934108   0.40487595934108   0.41683755739315
   0.41683755739315   0.41683755739315   0.41683755739315   0.41683755739315
   0.41683755739315   0.41683755739315   0.41683755739315   0.41683755739315
   0.41683755739315   0.41683755739315   0.41683755739315   0.41683755739315
   0.41683755739315   0.41683755739315   0.41683755739315   0.41683755739315
   0.41683755739315   0.41683755739315   0.41683755739315   0.41683755739315
   0.41683755739315   0.41683755739315   0.41683755739315   0.46085179146075
   0.46085179146075   0.46085179146075   0.46085179146075   0.46085179146075
   0.46085179146075   0.46085179146075   0.46085179146075   0.46085179146075
   0.46085179146075   0.46085179146075   0.46085179146075   0.46085179146075
   0.46085179146075   0.46085179146075   0.46085179146075   0.46085179146075
   0.46085179146075   0.46085179146075   0.46085179146075   0.46085179146075
   0.46085179146075   0.46085179146075   0.46085179146075   0.49646689770977
   0.49646689770977   0.49646689770977   0.49646689770977   0.49646689770977
   0.49646689770977   0.53830528395324   0.53830528395324   0.53830528395324
   0.53830528395324   0.53830528395324   0.53830528395324   0.53830528395324
   0.53830528395324   0.55683360826571   0.55683360826571   0.55683360826571
   0.55683360826571   0.55683360826571   0.55683360826571   0.55683360826571
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   0.55683360826571   0.55683360826571   0.55683360826571   0.55683360826571
   0.55683360826571   0.58220005363724   0.58220005363724   0.58220005363724
   0.58220005363724   0.58220005363724   0.58220005363724   0.58220005363724
   0.58220005363724   0.58220005363724   0.58220005363724   0.58220005363724
   0.58220005363724   0.61399665225580   0.61399665225580   0.61399665225580
   0.61399665225580   0.61399665225580   0.61399665225580   0.61399665225580
   0.61399665225580   0.61399665225580   0.61399665225580   0.61399665225580
   0.61399665225580   0.61399665225580   0.61399665225580   0.61399665225580
   0.61399665225580   0.61399665225580   0.61399665225580   0.61399665225580
   0.61399665225580   0.61399665225580   0.61399665225580   0.61399665225580
   0.61399665225580   0.65335075250570   0.65335075250570   0.65335075250570
   0.65335075250570   0.65335075250570   0.65335075250570   0.65335075250570
   0.65335075250570   0.65335075250570   0.65335075250570   0.65335075250570
   0.65335075250570   0.65335075250570   0.65335075250570   0.65335075250570
   0.65335075250570   0.65335075250570   0.65335075250570   0.65335075250570
   0.65335075250570   0.65335075250570   0.65335075250570   0.65335075250570
   0.65335075250570   0.66505659328947   0.66505659328947   0.66505659328947
   0.66505659328947   0.66505659328947   0.66505659328947   0.66505659328947
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   0.66505659328947   0.66505659328947   0.66505659328947   0.66505659328947
   0.66505659328947   0.66639311748716   0.66639311748716   0.66639311748716
   0.66639311748716   0.66639311748716   0.66639311748716   0.66639311748716
   0.66639311748716   0.66639311748716   0.66639311748716   0.66639311748716
   0.66639311748716   0.66639311748716   0.66639311748716   0.66639311748716
   0.66639311748716   0.66639311748716   0.66639311748716   0.66639311748716
   0.66639311748716   0.66639311748716   0.66639311748716   0.66639311748716
   0.66639311748716   0.68368991361094   0.68368991361094   0.68368991361094
   0.68368991361094   0.68368991361094   0.68368991361094   0.68743181659774
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   0.68743181659774   0.68743181659774   0.68743181659774   0.71028638017547
   0.71028638017547   0.71028638017547   0.71028638017547   0.71028638017547
   0.71028638017547   0.71028638017547   0.71028638017547   0.71028638017547
   0.71028638017547   0.71028638017547   0.71028638017547   0.71474117273626
   0.71474117273626   0.71474117273626   0.71474117273626   0.71474117273626
   0.71474117273626   0.71474117273626   0.71474117273626   0.71474117273626
   0.71474117273626   0.71474117273626   0.71474117273626   0.71474117273626
   0.71474117273626   0.71474117273626   0.71474117273626   0.71474117273626
   0.71474117273626   0.71474117273626   0.71474117273626   0.71474117273626
   0.71474117273626   0.71474117273626   0.71474117273626   0.71686535087992
   0.71686535087992   0.71686535087992   0.71686535087992   0.71686535087992
   0.71686535087992   0.71686535087992   0.71686535087992   0.71686535087992
   0.71686535087992   0.71686535087992   0.71686535087992   0.71686535087992
   0.71686535087992   0.71686535087992   0.71686535087992   0.71686535087992
   0.71686535087992   0.71686535087992   0.71686535087992   0.71686535087992
   0.71686535087992   0.71686535087992   0.71686535087992   0.72509342264846
   0.72509342264846   0.72509342264846   0.72509342264846   0.72509342264846
   0.72509342264846   0.72509342264846   0.72509342264846   0.72509342264846
   0.72509342264846   0.72509342264846   0.72509342264846   0.75530618867393
   0.75530618867393   0.75530618867393   0.75530618867393   0.75530618867393
   0.75530618867393   0.75530618867393   0.75530618867393   0.75530618867393
   0.75530618867393   0.75530618867393   0.75530618867393   0.76651151906351
   0.76651151906351   0.76651151906351   0.76651151906351   0.76651151906351
   0.76651151906351   0.76651151906351   0.76651151906351   0.76651151906351
   0.76651151906351   0.76651151906351   0.76651151906351   0.76992326352337
   0.76992326352337   0.76992326352337   0.76992326352337   0.76992326352337
   0.76992326352337   0.76992326352337   0.76992326352337   0.76992326352337
   0.76992326352337   0.76992326352337   0.76992326352337   0.76992326352337
   0.76992326352337   0.76992326352337   0.76992326352337   0.76992326352337
   0.76992326352337   0.76992326352337   0.76992326352337   0.76992326352337
   0.76992326352337   0.76992326352337   0.76992326352337   0.79758460638908
   0.79758460638908   0.79758460638908   0.79758460638908   0.79758460638908
   0.79758460638908   0.79758460638908   0.79758460638908   0.79758460638908
   0.79758460638908   0.79758460638908   0.79758460638908   0.79758460638908
   0.79758460638908   0.79758460638908   0.79758460638908   0.79758460638908
   0.79758460638908   0.79758460638908   0.79758460638908   0.79758460638908
   0.79758460638908   0.79758460638908   0.79758460638908   0.80270851842457
   0.80270851842457   0.80270851842457   0.80270851842457   0.80270851842457
   0.80270851842457   0.80270851842457   0.80270851842457   0.80794410876092
   0.80794410876092   0.80794410876092   0.80794410876092   0.80794410876092
   0.80794410876092   0.80794410876092   0.80794410876092   0.80794410876092
   0.80794410876092   0.80794410876092   0.80794410876092   0.80794410876092
   0.80794410876092   0.80794410876092   0.80794410876092   0.80794410876092
   0.80794410876092   0.80794410876092   0.80794410876092   0.80794410876092
   0.80794410876092   0.80794410876092   0.80794410876092   0.81252638137012
   0.81252638137012   0.81252638137012   0.81252638137012   0.81252638137012
   0.81252638137012   0.81252638137012   0.81252638137012   0.81252638137012
   0.81252638137012   0.81252638137012   0.81252638137012   0.81252638137012
   0.81252638137012   0.81252638137012   0.81252638137012   0.81252638137012
   0.81252638137012   0.81252638137012   0.81252638137012   0.81252638137012
   0.81252638137012   0.81252638137012   0.81252638137012   0.83483265882461
   0.83483265882461   0.83483265882461   0.83483265882461   0.83483265882461
   0.83483265882461   0.83483265882461   0.83483265882461   0.83483265882461
   0.83483265882461   0.83483265882461   0.83483265882461   0.83483265882461
   0.83483265882461   0.83483265882461   0.83483265882461   0.83483265882461
   0.83483265882461   0.83483265882461   0.83483265882461   0.83483265882461
   0.83483265882461   0.83483265882461   0.83483265882461   0.84939109352698
   0.84939109352698   0.84939109352698   0.84939109352698   0.84939109352698
   0.84939109352698   0.84939109352698   0.84939109352698   0.84939109352698
   0.84939109352698   0.84939109352698   0.84939109352698   0.88048572018978
   0.88048572018978   0.88048572018978   0.88048572018978   0.88048572018978
   0.88048572018978   0.88048572018978   0.88048572018978   0.88048572018978
   0.88048572018978   0.88048572018978   0.88048572018978   0.88048572018978
   0.88048572018978   0.88048572018978   0.88048572018978   0.88048572018978
   0.88048572018978   0.88048572018978   0.88048572018978   0.88048572018978
   0.88048572018978   0.88048572018978   0.88048572018978   0.93102857699336
   0.93102857699336   0.93102857699336   0.93102857699336   0.93102857699336
   0.93102857699336   0.94072790559804   0.94072790559804   0.94072790559804
   0.94072790559804   0.94072790559804   0.94072790559804   0.96853211224951
   0.96853211224951   0.96853211224951   0.96853211224951   0.96853211224951
   0.96853211224951   0.96853211224951   0.96853211224951   0.96853211224951
   0.96853211224951   0.96853211224951   0.96853211224951   0.96853211224951
   0.96853211224951   0.96853211224951   0.96853211224951   0.96853211224951
   0.96853211224951   0.96853211224951   0.96853211224951   0.96853211224951
   0.96853211224951   0.96853211224951   0.96853211224951   0.98674188075046
   0.98674188075046   0.98674188075046   0.98674188075046   0.98674188075046
   0.98674188075046   1.01553545838992   1.01553545838992   1.01553545838992
   1.01553545838992   1.01553545838992   1.01553545838992   1.01553545838992
   1.01553545838992   1.01553545838992   1.01553545838992   1.01553545838992
   1.01553545838992   1.03401841934685   1.03401841934685   1.03401841934685
   1.03401841934685   1.03401841934685   1.03401841934685   1.04761534620364
   1.04761534620364   1.04761534620364   1.04761534620364   1.04761534620364
   1.04761534620364
 START GUESS SIZE  941 TOOK     2.78 SECONDS FOR DIAG, AND    37.20 TOTAL
 427.738120913505554  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    0.849391    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

 441.970392227172852  CGEMIN TIME  BEFORE ITERATION 1

 TOTAL ENERGY = -3048.8878845541  1
 TIME FOR ETOTAL:       0.006
 iteration  1 total energy estimated error [Ryd]= 170.112    
 2  CGEMIN # H*Psi  AFTER ITERATION 1
 599.731860876083374  CGEMIN TIME  BEFORE ITERATION 2

 TOTAL ENERGY = -3330.1536575559  2
 TIME FOR ETOTAL:       0.051
 iteration  2 total energy estimated error [Ryd]= 54.1064    
 3  CGEMIN # H*Psi  AFTER ITERATION 2
 718.970361471176147  CGEMIN TIME  BEFORE ITERATION 3

 TOTAL ENERGY = -3393.6377152751  3
 TIME FOR ETOTAL:       0.005
 iteration  3 total energy estimated error [Ryd]= 9.30583    
 5  CGEMIN # H*Psi  AFTER ITERATION 3
 893.130514860153198  CGEMIN TIME  BEFORE ITERATION 4

 TOTAL ENERGY = -3408.3007617282  4
 TIME FOR ETOTAL:       0.005
 iteration  4 total energy estimated error [Ryd]= 2.54057    
 7  CGEMIN # H*Psi  AFTER ITERATION 4
 1069.05850040912628  CGEMIN TIME  BEFORE ITERATION 5

 TOTAL ENERGY = -3411.2916168854  5
 TIME FOR ETOTAL:       0.005
 iteration  5 total energy estimated error [Ryd]= 2.23374    
 9  CGEMIN # H*Psi  AFTER ITERATION 5
 DOING OCC. SPACE DIAG in parallel
 OCC. SPACE SIZE   864
 PROCESSOR GRID   8 x   8 BLOCKSIZE  54
 TIME FOR MATRIX-MATRIX:  116.816669, MFLOPS= 1288.104613

 MINIMIZATION TOOK   6 ITERATIONS AND      898.553 SECONDS
 vxc0= -0.687314797542335709

 FINAL EIGENVALUES (WITHOUT VXC0):

 KPOINT:   1
   -0.312028   -0.294330   -0.290921   -0.286421   -0.282531
   -0.278077   -0.271862   -0.240721   -0.240402   -0.238814
   -0.238646   -0.237070   -0.236880   -0.227398   -0.216507
   -0.215742   -0.214697   -0.213261   -0.211552   -0.210895
   -0.209442   -0.206546   -0.202326   -0.198548   -0.194381
   -0.188623   -0.165246   -0.162878   -0.162219   -0.161586
   -0.158549   -0.158200   -0.157220   -0.157153   -0.155457
   -0.155310   -0.154786   -0.154548   -0.154149   -0.153287
   -0.152210   -0.151915   -0.151373   -0.149304   -0.147847
   -0.139480   -0.136848   -0.135856   -0.135069   -0.134319
   -0.133817   -0.132877   -0.131843   -0.130545   -0.129393
   -0.129068   -0.127129   -0.124587   -0.120317   -0.115870
   -0.093444   -0.093100   -0.091856   -0.088706   -0.087655
   -0.086148   -0.085750   -0.084874   -0.083643   -0.082373
   -0.082227   -0.081822   -0.081324   -0.080380   -0.079867
   -0.079262   -0.077893   -0.076921   -0.075034   -0.074126
   -0.072641   -0.071960   -0.070929   -0.067420   -0.061402
   -0.060913   -0.059905   -0.059367   -0.056685   -0.056516
   -0.055563   -0.055206   -0.054696   -0.051525   -0.047429
   -0.043811   -0.039687   -0.033654   -0.027806   -0.024091
   -0.022777   -0.020959   -0.020028   -0.019424   -0.018053
   -0.017531   -0.016604   -0.015726   -0.014786   -0.013503
   -0.011728   -0.010830   -0.009581   -0.006434   -0.003243
   -0.002930   -0.002543   -0.001671   -0.000548   -0.000102
    0.000803    0.001297    0.004930    0.005405    0.012580
    0.015717    0.015881    0.017213    0.017768    0.018550
    0.019685    0.019989    0.022119    0.022788    0.026596
    0.028953    0.030738    0.031981    0.033091    0.033454
    0.034202    0.036855    0.037838    0.038294    0.039185
    0.039882    0.041878    0.043670    0.045492    0.048391
    0.048423    0.052773    0.052868    0.053382    0.053556
    0.063351    0.063531    0.065019    0.065933    0.066500
    0.067240    0.067504    0.072296    0.074218    0.074417
    0.074930    0.075270    0.077291    0.077522    0.080504
    0.081039    0.081855    0.082428    0.082632    0.083804
    0.084035    0.084884    0.086800    0.087833    0.088689
    0.089315    0.089652    0.090854    0.092371    0.093278
    0.095136    0.097746    0.099095    0.099429    0.099717
    0.100548    0.100840    0.101792    0.102458    0.103153
    0.104282    0.105937    0.106512    0.107823    0.108602
    0.109437    0.109593    0.112146    0.112777    0.114782
    0.115169    0.116144    0.116793    0.117433    0.117991
    0.130132    0.131010    0.131646    0.131789    0.133126
    0.133447    0.134222    0.134898    0.135452    0.135722
    0.135821    0.136417    0.139494    0.139887    0.140157
    0.140959    0.141205    0.141487    0.142199    0.142804
    0.143236    0.143727    0.144943    0.145193    0.145503
    0.146294    0.146956    0.147355    0.154115    0.157162
    0.158272    0.158406    0.158906    0.159285    0.160563
    0.161250    0.161828    0.162109    0.162354    0.164924
    0.165396    0.165981    0.167947    0.168277    0.170546
    0.171422    0.172458    0.172661    0.173946    0.174266
    0.174643    0.175472    0.176810    0.177727    0.178100
    0.179246    0.179576    0.180929    0.184071    0.192633
    0.192724    0.193051    0.193234    0.193546    0.194845
    0.196565    0.197164    0.197759    0.211615    0.211727
    0.215047    0.215332    0.216164    0.216917    0.218219
    0.219129    0.221302    0.221554    0.223845    0.224317
    0.224869    0.225689    0.231931    0.232034    0.238776
    0.238857    0.239287    0.239413    0.240518    0.240571
    0.242712    0.242893    0.243664    0.244075    0.245061
    0.245141    0.247267    0.248827    0.249197    0.252872
    0.254212    0.255082    0.256384    0.257131    0.257864
    0.259158    0.259533    0.261529    0.261727    0.262262
    0.263312    0.263814    0.264391    0.264759    0.265059
    0.267052    0.267098    0.268600    0.269868    0.270976
    0.271053    0.272269    0.272682    0.272773    0.275188
    0.278104    0.279528    0.291100    0.291295    0.291615
    0.291715    0.291928    0.292192    0.294685    0.294792
    0.295662    0.296917    0.298254    0.298589    0.299669
    0.300057    0.300316    0.301620    0.303378    0.303929
    0.305730    0.306670    0.307956    0.308599    0.312032
    0.313624    0.313902    0.314419    0.315674    0.316312
    0.317322    0.317786    0.318680    0.318810    0.319656
    0.320009    0.321958    0.323398    0.325138    0.325416
    0.325790    0.326006    0.326413    0.326839    0.328384
    0.328874    0.329700    0.329814    0.330431    0.330748
    0.331178    0.331627    0.331975    0.332233    0.332815
    0.333159    0.333935    0.334579    0.335856    0.336725
    0.337487    0.338110    0.338765    0.339615    0.339933
    0.340932    0.341923    0.342952    0.343256    0.343729
    0.344607    0.346601    0.348247    0.348426    0.348831
    0.349133    0.349204    0.349338    0.350730    0.351097
    0.351211    0.351512    0.351814    0.352330    0.352724
    0.353213    0.354551    0.354931    0.355704    0.356430
    0.356604    0.356845    0.357004    0.357441    0.365188
    0.365872    0.365919    0.366499    0.366948    0.367237
    0.367534    0.368038    0.368498    0.369016    0.369107
    0.369930    0.372413    0.372891    0.373226    0.373533
    0.374100    0.374181    0.386425    0.386632    0.388884
    0.389268    0.389702    0.389960    0.390139    0.390352
    0.390831    0.391102    0.391188    0.392112    0.392374
    0.393092    0.393809    0.393929    0.394270    0.394549
    0.394666    0.394785    0.396667    0.396718    0.397483
    0.397797    0.398178    0.398364    0.398528    0.398724
    0.399064    0.399291    0.400592    0.400861    0.405556
    0.406601    0.407364    0.410703    0.411136    0.411339
    0.411874    0.412012    0.412478    0.413285    0.414283
    0.415320    0.415586    0.416146    0.418212    0.419959
    0.420374    0.420896    0.421048    0.423144    0.423509
    0.425792    0.426281    0.426819    0.427349    0.428352
    0.428727    0.429122    0.429491    0.435736    0.436032
    0.436890    0.437751    0.438599    0.439591    0.439672
    0.439918    0.440684    0.441564    0.443556    0.444654
    0.445036    0.446120    0.446261    0.446464    0.447227
    0.448616    0.448657    0.449490    0.450082    0.450729
    0.451314    0.451586    0.454331    0.455130    0.457228
    0.458850    0.459000    0.459480    0.459753    0.460148
    0.460446    0.460712    0.461228    0.461337    0.461661
    0.462062    0.462481    0.463175    0.463303    0.472127
    0.472311    0.474485    0.474823    0.476076    0.476212
    0.476619    0.476807    0.477462    0.477952    0.478500
    0.478676    0.478981    0.479496    0.479759    0.480056
    0.480713    0.481181    0.481449    0.481614    0.481974
    0.482495    0.483910    0.484218    0.487612    0.488164
    0.489494    0.489924    0.490347    0.490366    0.491796
    0.492077    0.512983    0.513533    0.513675    0.514016
    0.514237    0.514988    0.515292    0.515622    0.515943
    0.516126    0.517186    0.519827    0.519945    0.521341
    0.521709    0.522177    0.522357    0.523551    0.523807
    0.525221    0.525574    0.526476    0.527020    0.527583
    0.527773    0.528171    0.529031    0.529513    0.531107
    0.531611    0.532764    0.533399    0.533986    0.534690
    0.535179    0.536145    0.537051    0.538426    0.539338
    0.539905    0.540673    0.542286    0.542543    0.542832
    0.543079    0.544361    0.544796    0.544937    0.545760
    0.545986    0.546625    0.546987    0.547192    0.547407
    0.548667    0.549103    0.549244    0.549767    0.550074
    0.550481    0.551077    0.551636    0.552081    0.552202
    0.552613    0.558297    0.559811    0.560897    0.561698
    0.561961    0.562329    0.563206    0.566077    0.566409
    0.569397    0.569557    0.570077    0.570272    0.570528
    0.570959    0.571503    0.573229    0.574057    0.575940
    0.578226    0.578467    0.579394    0.580698    0.581826
    0.582171    0.583032    0.586201    0.586309    0.586858
    0.587136    0.587358    0.587558    0.587911    0.588249
    0.588363    0.588568    0.591340    0.592305    0.594615
    0.594652    0.594938    0.595858    0.597902    0.603040
    0.603236    0.605501    0.605754    0.607215    0.607586
    0.608895    0.610529    0.611330    0.611745    0.613323
    0.613782    0.614071    0.614636    0.615630    0.616250
    0.616370    0.616811    0.617294    0.617836    0.618037
    0.618484    0.621959    0.622245    0.623003    0.623300
    0.627784    0.628099    0.629335    0.630580    0.631154
    0.632018    0.633363    0.634461    0.634945    0.635379
    0.635980    0.636776    0.637290    0.637765    0.638414
    0.638639    0.639634    0.644499    0.644786    0.646125
    0.647092    0.648232    0.649167    0.651728    0.652759
    0.653079    0.653649    0.654048    0.654992    0.655278
    0.655826    0.656617    0.657052    0.658215    0.658322
    0.658966    0.659088    0.660271    0.660734    0.660905
    0.661800    0.662080    0.662330    0.662637    0.662910
    0.663524    0.663848    0.663958    0.664537    0.664720
    0.665334    0.665994    0.666242    0.666795    0.666939
    0.667228    0.668470    0.668789    0.679139    0.682457
    0.683345    0.685999    0.686303    0.686567    0.686943
    0.688719    0.688891    0.689875    0.690521    0.691610
    0.691859    0.695275    0.695591    0.697627    0.697764
    0.697937    0.698106    0.699228    0.699697    0.700705
    0.701014    0.702260    0.702700    0.702884    0.703506
    0.705320    0.707345    0.707982    0.709621    0.711003
    0.711948    0.712095    0.712481    0.712748    0.713554
    0.715852    0.716795    0.732986    0.734405    0.735648
    0.736717    0.737764    0.738199    0.777166    0.777956
    0.780729    0.789952    0.794228    0.795143    0.795816
    0.796281    0.797455    0.797643    0.798504    0.803973
    0.805742    0.806391    0.806781    0.807490    0.807915
    0.808651    0.811069    0.812641    0.812907    0.814029
    0.814669    0.816260    0.842100    0.842345    0.846154
    0.846636    0.851597    0.852004    0.856808    0.858411
    0.858773    0.859109    0.859229    0.859368    0.859917
    0.903621    0.906385    0.906708    0.939528    0.939759
    0.940138    0.940404    0.940677    0.943404

 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS:         0
 LARGEST POTENTIAL DIFFERENCE:  0.00000    
 WITH KINETIC ENERGY:   99.612194



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

           BAND ENERGY          =     593.2088575414    0.00000000
           HXC  CORRECTION      =     238.8624436910    0.00000000
           -------------------------------------------------------
           KINETIC  ENERGY      =    1312.7142568942    0.00000000
           IONIC    ENERGY      =    -858.8545172075    0.00000000
           NONLOCAL ENERGY      =     -99.5133258362    0.00000000
           HARTREE  ENERGY      =     197.0989266638    0.00000000
           EXCHANGE CORRELATION =   -1030.0264715222    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 =   -3411.2028733111    0.00000000
           TOTAL ENERGY         =   -3411.2028733111    0.00000000
 TIME FOR ETOTAL:       0.006

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

           FFT time               =      291.4740
           NL time                =      350.4727
            occ space time        =       13.4116
            other cg time         =       27.4734
            other scf time        =       27.7138
            overlap cg time       =       87.1404
            mzgemm m*m*len        =      116.9546
            init diag             =       40.7368
            total                 =      955.3774


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


 FORCES :         COORD                         FORCE (Ry/a.u.)
            A1    A2    A3           -X-            -Y-            -Z-
  1     -1.269  -1.269  -1.269   -0.0043712406 -0.0043712406 -0.0043712406
  2      3.806  -1.269   3.806    0.0186853408 -0.0142336996  0.0186853408
  3      8.880  -1.269   8.880    0.0200468734 -0.0070894446  0.0200468734
  4     13.954  -1.269  13.954    0.0009374637 -0.0081896980  0.0009374637
  5     19.028  -1.269  19.028   -0.0100688873  0.0053671297 -0.0100688873
  6     24.102  -1.269  24.102   -0.0252295500  0.0035374485 -0.0252295500
  7     -1.269   3.806   3.806   -0.0142336996  0.0186853408  0.0186853408
  8      3.806   3.806   8.880    0.0082297133  0.0082297133  0.0376069092
  9      8.880   3.806  13.954   -0.0019491053  0.0042854222  0.0218750435
 10     13.954   3.806  19.028   -0.0089686659  0.0154327433  0.0134208583
 11     19.028   3.806  24.102   -0.0315746658  0.0172673624 -0.0052311641
 12     24.102   3.806  29.176   -0.0350583601  0.0269787635 -0.0028022043
 13     -1.269   8.880   8.880   -0.0070894446  0.0200468734  0.0200468734
 14      3.806   8.880  13.954    0.0042854222 -0.0019491053  0.0218750435
 15      8.880   8.880  19.028    0.0060602557  0.0060602557  0.0163579667
 16     13.954   8.880  24.102   -0.0124729573  0.0054930728  0.0003085981
 17     19.028   8.880  29.176   -0.0238434401  0.0187975377 -0.0012129603
 18     24.102   8.880  34.251   -0.0269576888  0.0294104909  0.0026423315
 19     -1.269  13.954  13.954   -0.0081896980  0.0009374637  0.0009374637
 20      3.806  13.954  19.028    0.0154327433 -0.0089686659  0.0134208583
 21      8.880  13.954  24.102    0.0054930728 -0.0124729573  0.0003085981
 22     13.954  13.954  29.176   -0.0018056390 -0.0018056390  0.0011965462
 23     19.028  13.954  34.251   -0.0124552334  0.0123577382  0.0019124283
 24     24.102  13.954  39.325   -0.0166502219  0.0217759428  0.0003990815
 25     -1.269  19.028  19.028    0.0053671297 -0.0100688873 -0.0100688873
 26      3.806  19.028  24.102    0.0172673624 -0.0315746658 -0.0052311641
 27      8.880  19.028  29.176    0.0187975377 -0.0238434401 -0.0012129603
 28     13.954  19.028  34.251    0.0123577382 -0.0124552334  0.0019124283
 29     19.028  19.028  39.325    0.0004536981  0.0004536981 -0.0033474760
 30     24.102  19.028  44.399   -0.0148922676 -0.0015349052 -0.0214031390
 31     -1.269  24.102  24.102    0.0035374485 -0.0252295500 -0.0252295500
 32      3.806  24.102  29.176    0.0269787635 -0.0350583601 -0.0028022043
 33      8.880  24.102  34.251    0.0294104909 -0.0269576888  0.0026423315
 34     13.954  24.102  39.325    0.0217759428 -0.0166502219  0.0003990815
 35     19.028  24.102  44.399   -0.0015349052 -0.0148922676 -0.0214031390
 36     24.102  24.102  49.473   -0.0049235509 -0.0049235509 -0.0288507094
 37      3.806   3.806  -1.269    0.0186853408  0.0186853408 -0.0142336996
 38      8.880   3.806   3.806    0.0376069092  0.0082297133  0.0082297133
 39     13.954   3.806   8.880    0.0218750435  0.0042854222 -0.0019491053
 40     19.028   3.806  13.954    0.0134208583  0.0154327433 -0.0089686659
 41     24.102   3.806  19.028   -0.0052311641  0.0172673624 -0.0315746658
 42     29.176   3.806  24.102   -0.0028022043  0.0269787635 -0.0350583601
 43      3.806   8.880   3.806    0.0082297133  0.0376069092  0.0082297133
 44      8.880   8.880   8.880    0.0156018405  0.0156018405  0.0156018405
 45     13.954   8.880  13.954    0.0121112295  0.0230513461  0.0121112295
 46     19.028   8.880  19.028   -0.0081956881  0.0228541001 -0.0081956881
 47     24.102   8.880  24.102   -0.0150824319  0.0363800312 -0.0150824319
 48     29.176   8.880  29.176   -0.0126646633  0.0466276594 -0.0126646633
 49      3.806  13.954   8.880    0.0042854222  0.0218750435 -0.0019491053
 50      8.880  13.954  13.954    0.0230513461  0.0121112295  0.0121112295
 51     13.954  13.954  19.028    0.0077954740  0.0077954740 -0.0040771786
 52     19.028  13.954  24.102   -0.0004960102  0.0192742565 -0.0093527512
 53     24.102  13.954  29.176   -0.0070482982  0.0333151854 -0.0108235888
 54     29.176  13.954  34.251   -0.0056166078  0.0424662647 -0.0078799318
 55      3.806  19.028  13.954    0.0154327433  0.0134208583 -0.0089686659
 56      8.880  19.028  19.028    0.0228541001 -0.0081956881 -0.0081956881
 57     13.954  19.028  24.102    0.0192742565 -0.0004960102 -0.0093527512
 58     19.028  19.028  29.176    0.0112743634  0.0112743634 -0.0084355227
 59     24.102  19.028  34.251    0.0036679766  0.0246633605 -0.0093433917
 60     29.176  19.028  39.325   -0.0064435030  0.0223700135 -0.0217639172
 61      3.806  24.102  19.028    0.0172673624 -0.0052311641 -0.0315746658
 62      8.880  24.102  24.102    0.0363800312 -0.0150824319 -0.0150824319
 63     13.954  24.102  29.176    0.0333151854 -0.0070482982 -0.0108235888
 64     19.028  24.102  34.251    0.0246633605  0.0036679766 -0.0093433917
 65     24.102  24.102  39.325    0.0054966924  0.0054966924 -0.0258859799
 66     29.176  24.102  44.399    0.0070918842  0.0149130087 -0.0315044579
 67      3.806  29.176  24.102    0.0269787635 -0.0028022043 -0.0350583601
 68      8.880  29.176  29.176    0.0466276594 -0.0126646633 -0.0126646633
 69     13.954  29.176  34.251    0.0424662647 -0.0056166078 -0.0078799318
 70     19.028  29.176  39.325    0.0223700135 -0.0064435030 -0.0217639172
 71     24.102  29.176  44.399    0.0149130087  0.0070918842 -0.0315044579
 72     29.176  29.176  49.473    0.0052621159  0.0052621159 -0.0497464953
 73      8.880   8.880  -1.269    0.0200468734  0.0200468734 -0.0070894446
 74     13.954   8.880   3.806    0.0218750435 -0.0019491053  0.0042854222
 75     19.028   8.880   8.880    0.0163579667  0.0060602557  0.0060602557
 76     24.102   8.880  13.954    0.0003085981  0.0054930728 -0.0124729573
 77     29.176   8.880  19.028   -0.0012129603  0.0187975377 -0.0238434401
 78     34.251   8.880  24.102    0.0026423315  0.0294104909 -0.0269576888
 79      8.880  13.954   3.806   -0.0019491053  0.0218750435  0.0042854222
 80     13.954  13.954   8.880    0.0121112295  0.0121112295  0.0230513461
 81     19.028  13.954  13.954   -0.0040771786  0.0077954740  0.0077954740
 82     24.102  13.954  19.028   -0.0093527512  0.0192742565 -0.0004960102
 83     29.176  13.954  24.102   -0.0108235888  0.0333151854 -0.0070482982
 84     34.251  13.954  29.176   -0.0078799318  0.0424662647 -0.0056166078
 85      8.880  19.028   8.880    0.0060602557  0.0163579667  0.0060602557
 86     13.954  19.028  13.954    0.0077954740 -0.0040771786  0.0077954740
 87     19.028  19.028  19.028    0.0032525624  0.0032525624  0.0032525624
 88     24.102  19.028  24.102   -0.0013743816  0.0143176984 -0.0013743816
 89     29.176  19.028  29.176   -0.0035461923  0.0280694135 -0.0035461923
 90     34.251  19.028  34.251   -0.0121877182  0.0257516545 -0.0121877182
 91      8.880  24.102  13.954    0.0054930728  0.0003085981 -0.0124729573
 92     13.954  24.102  19.028    0.0192742565 -0.0093527512 -0.0004960102
 93     19.028  24.102  24.102    0.0143176984 -0.0013743816 -0.0013743816
 94     24.102  24.102  29.176    0.0095647355  0.0095647355 -0.0011039286
 95     29.176  24.102  34.251   -0.0042062733  0.0113949060 -0.0134420790
 96     34.251  24.102  39.325   -0.0012481412  0.0210321344 -0.0143059919
 97      8.880  29.176  19.028    0.0187975377 -0.0012129603 -0.0238434401
 98     13.954  29.176  24.102    0.0333151854 -0.0108235888 -0.0070482982
 99     19.028  29.176  29.176    0.0280694135 -0.0035461923 -0.0035461923
100     24.102  29.176  34.251    0.0113949060 -0.0042062733 -0.0134420790
101     29.176  29.176  39.325    0.0091755674  0.0091755674 -0.0184539214
102     34.251  29.176  44.399    0.0009283764  0.0073325313 -0.0353470553
103      8.880  34.251  24.102    0.0294104909  0.0026423315 -0.0269576888
104     13.954  34.251  29.176    0.0424662647 -0.0078799318 -0.0056166078
105     19.028  34.251  34.251    0.0257516545 -0.0121877182 -0.0121877182
106     24.102  34.251  39.325    0.0210321344 -0.0012481412 -0.0143059919
107     29.176  34.251  44.399    0.0073325313  0.0009283764 -0.0353470553
108     34.251  34.251  49.473    0.0107801231  0.0107801231 -0.0423581368
109     13.954  13.954  -1.269    0.0009374637  0.0009374637 -0.0081896980
110     19.028  13.954   3.806    0.0134208583 -0.0089686659  0.0154327433
111     24.102  13.954   8.880    0.0003085981 -0.0124729573  0.0054930728
112     29.176  13.954  13.954    0.0011965462 -0.0018056390 -0.0018056390
113     34.251  13.954  19.028    0.0019124283  0.0123577382 -0.0124552334
114     39.325  13.954  24.102    0.0003990815  0.0217759428 -0.0166502219
115     13.954  19.028   3.806   -0.0089686659  0.0134208583  0.0154327433
116     19.028  19.028   8.880   -0.0081956881 -0.0081956881  0.0228541001
117     24.102  19.028  13.954   -0.0093527512 -0.0004960102  0.0192742565
118     29.176  19.028  19.028   -0.0084355227  0.0112743634  0.0112743634
119     34.251  19.028  24.102   -0.0093433917  0.0246633605  0.0036679766
120     39.325  19.028  29.176   -0.0217639172  0.0223700135 -0.0064435030
121     13.954  24.102   8.880   -0.0124729573  0.0003085981  0.0054930728
122     19.028  24.102  13.954   -0.0004960102 -0.0093527512  0.0192742565
123     24.102  24.102  19.028   -0.0013743816 -0.0013743816  0.0143176984
124     29.176  24.102  24.102   -0.0011039286  0.0095647355  0.0095647355
125     34.251  24.102  29.176   -0.0134420790  0.0113949060 -0.0042062733
126     39.325  24.102  34.251   -0.0143059919  0.0210321344 -0.0012481412
127     13.954  29.176  13.954   -0.0018056390  0.0011965462 -0.0018056390
128     19.028  29.176  19.028    0.0112743634 -0.0084355227  0.0112743634
129     24.102  29.176  24.102    0.0095647355 -0.0011039286  0.0095647355
130     29.176  29.176  29.176   -0.0022084225 -0.0022084225 -0.0022084225
131     34.251  29.176  34.251   -0.0020580891  0.0111734182 -0.0020580891
132     39.325  29.176  39.325   -0.0147669483  0.0099283415 -0.0147669483
133     13.954  34.251  19.028    0.0123577382  0.0019124283 -0.0124552334
134     19.028  34.251  24.102    0.0246633605 -0.0093433917  0.0036679766
135     24.102  34.251  29.176    0.0113949060 -0.0134420790 -0.0042062733
136     29.176  34.251  34.251    0.0111734182 -0.0020580891 -0.0020580891
137     34.251  34.251  39.325   -0.0005483513 -0.0005483513 -0.0188904658
138     39.325  34.251  44.399   -0.0007774231  0.0097983022 -0.0243215636
139     13.954  39.325  24.102    0.0217759428  0.0003990815 -0.0166502219
140     19.028  39.325  29.176    0.0223700135 -0.0217639172 -0.0064435030
141     24.102  39.325  34.251    0.0210321344 -0.0143059919 -0.0012481412
142     29.176  39.325  39.325    0.0099283415 -0.0147669483 -0.0147669483
143     34.251  39.325  44.399    0.0097983022 -0.0007774231 -0.0243215636
144     39.325  39.325  49.473    0.0096580594  0.0096580594 -0.0311324158
145     19.028  19.028  -1.269   -0.0100688873 -0.0100688873  0.0053671297
146     24.102  19.028   3.806   -0.0052311641 -0.0315746658  0.0172673624
147     29.176  19.028   8.880   -0.0012129603 -0.0238434401  0.0187975377
148     34.251  19.028  13.954    0.0019124283 -0.0124552334  0.0123577382
149     39.325  19.028  19.028   -0.0033474760  0.0004536981  0.0004536981
150     44.399  19.028  24.102   -0.0214031390 -0.0015349052 -0.0148922676
151     19.028  24.102   3.806   -0.0315746658 -0.0052311641  0.0172673624
152     24.102  24.102   8.880   -0.0150824319 -0.0150824319  0.0363800312
153     29.176  24.102  13.954   -0.0108235888 -0.0070482982  0.0333151854
154     34.251  24.102  19.028   -0.0093433917  0.0036679766  0.0246633605
155     39.325  24.102  24.102   -0.0258859799  0.0054966924  0.0054966924
156     44.399  24.102  29.176   -0.0315044579  0.0149130087  0.0070918842
157     19.028  29.176   8.880   -0.0238434401 -0.0012129603  0.0187975377
158     24.102  29.176  13.954   -0.0070482982 -0.0108235888  0.0333151854
159     29.176  29.176  19.028   -0.0035461923 -0.0035461923  0.0280694135
160     34.251  29.176  24.102   -0.0134420790 -0.0042062733  0.0113949060
161     39.325  29.176  29.176   -0.0184539214  0.0091755674  0.0091755674
162     44.399  29.176  34.251   -0.0353470553  0.0073325313  0.0009283764
163     19.028  34.251  13.954   -0.0124552334  0.0019124283  0.0123577382
164     24.102  34.251  19.028    0.0036679766 -0.0093433917  0.0246633605
165     29.176  34.251  24.102   -0.0042062733 -0.0134420790  0.0113949060
166     34.251  34.251  29.176   -0.0020580891 -0.0020580891  0.0111734182
167     39.325  34.251  34.251   -0.0188904658 -0.0005483513 -0.0005483513
168     44.399  34.251  39.325   -0.0243215636  0.0097983022 -0.0007774231
169     19.028  39.325  19.028    0.0004536981 -0.0033474760  0.0004536981
170     24.102  39.325  24.102    0.0054966924 -0.0258859799  0.0054966924
171     29.176  39.325  29.176    0.0091755674 -0.0184539214  0.0091755674
172     34.251  39.325  34.251   -0.0005483513 -0.0188904658 -0.0005483513
173     39.325  39.325  39.325   -0.0045947422 -0.0045947422 -0.0045947422
174     44.399  39.325  44.399   -0.0099828645  0.0052405729 -0.0099828645
175     19.028  44.399  24.102   -0.0015349052 -0.0214031390 -0.0148922676
176     24.102  44.399  29.176    0.0149130087 -0.0315044579  0.0070918842
177     29.176  44.399  34.251    0.0073325313 -0.0353470553  0.0009283764
178     34.251  44.399  39.325    0.0097983022 -0.0243215636 -0.0007774231
179     39.325  44.399  44.399    0.0052405729 -0.0099828645 -0.0099828645
180     44.399  44.399  49.473   -0.0008475952 -0.0008475952 -0.0172696201
181     24.102  24.102  -1.269   -0.0252295500 -0.0252295500  0.0035374485
182     29.176  24.102   3.806   -0.0028022043 -0.0350583601  0.0269787635
183     34.251  24.102   8.880    0.0026423315 -0.0269576888  0.0294104909
184     39.325  24.102  13.954    0.0003990815 -0.0166502219  0.0217759428
185     44.399  24.102  19.028   -0.0214031390 -0.0148922676 -0.0015349052
186     49.473  24.102  24.102   -0.0288507094 -0.0049235509 -0.0049235509
187     24.102  29.176   3.806   -0.0350583601 -0.0028022043  0.0269787635
188     29.176  29.176   8.880   -0.0126646633 -0.0126646633  0.0466276594
189     34.251  29.176  13.954   -0.0078799318 -0.0056166078  0.0424662647
190     39.325  29.176  19.028   -0.0217639172 -0.0064435030  0.0223700135
191     44.399  29.176  24.102   -0.0315044579  0.0070918842  0.0149130087
192     49.473  29.176  29.176   -0.0497464953  0.0052621159  0.0052621159
193     24.102  34.251   8.880   -0.0269576888  0.0026423315  0.0294104909
194     29.176  34.251  13.954   -0.0056166078 -0.0078799318  0.0424662647
195     34.251  34.251  19.028   -0.0121877182 -0.0121877182  0.0257516545
196     39.325  34.251  24.102   -0.0143059919 -0.0012481412  0.0210321344
197     44.399  34.251  29.176   -0.0353470553  0.0009283764  0.0073325313
198     49.473  34.251  34.251   -0.0423581368  0.0107801231  0.0107801231
199     24.102  39.325  13.954   -0.0166502219  0.0003990815  0.0217759428
200     29.176  39.325  19.028   -0.0064435030 -0.0217639172  0.0223700135
201     34.251  39.325  24.102   -0.0012481412 -0.0143059919  0.0210321344
202     39.325  39.325  29.176   -0.0147669483 -0.0147669483  0.0099283415
203     44.399  39.325  34.251   -0.0243215636 -0.0007774231  0.0097983022
204     49.473  39.325  39.325   -0.0311324158  0.0096580594  0.0096580594
205     24.102  44.399  19.028   -0.0148922676 -0.0214031390 -0.0015349052
206     29.176  44.399  24.102    0.0070918842 -0.0315044579  0.0149130087
207     34.251  44.399  29.176    0.0009283764 -0.0353470553  0.0073325313
208     39.325  44.399  34.251   -0.0007774231 -0.0243215636  0.0097983022
209     44.399  44.399  39.325   -0.0099828645 -0.0099828645  0.0052405729
210     49.473  44.399  44.399   -0.0172696201 -0.0008475952 -0.0008475952
211     24.102  49.473  24.102   -0.0049235509 -0.0288507094 -0.0049235509
212     29.176  49.473  29.176    0.0052621159 -0.0497464953  0.0052621159
213     34.251  49.473  34.251    0.0107801231 -0.0423581368  0.0107801231
214     39.325  49.473  39.325    0.0096580594 -0.0311324158  0.0096580594
215     44.399  49.473  44.399   -0.0008475952 -0.0172696201 -0.0008475952
216     49.473  49.473  49.473   -0.0199291523 -0.0199291523 -0.0199291523
217      1.269   1.269   1.269    0.0043712406  0.0043712406  0.0043712406
218      6.343   1.269   6.343    0.0252295500 -0.0035374485  0.0252295500
219     11.417   1.269  11.417    0.0100688873 -0.0053671297  0.0100688873
220     16.491   1.269  16.491   -0.0009374637  0.0081896980 -0.0009374637
221     21.565   1.269  21.565   -0.0200468734  0.0070894446 -0.0200468734
222     26.639   1.269  26.639   -0.0186853408  0.0142336996 -0.0186853408
223      1.269   6.343   6.343   -0.0035374485  0.0252295500  0.0252295500
224      6.343   6.343  11.417    0.0049235509  0.0049235509  0.0288507094
225     11.417   6.343  16.491    0.0015349052  0.0148922676  0.0214031390
226     16.491   6.343  21.565   -0.0217759428  0.0166502219 -0.0003990815
227     21.565   6.343  26.639   -0.0294104909  0.0269576888 -0.0026423315
228     26.639   6.343  31.714   -0.0269787635  0.0350583601  0.0028022043
229      1.269  11.417  11.417   -0.0053671297  0.0100688873  0.0100688873
230      6.343  11.417  16.491    0.0148922676  0.0015349052  0.0214031390
231     11.417  11.417  21.565   -0.0004536981 -0.0004536981  0.0033474760
232     16.491  11.417  26.639   -0.0123577382  0.0124552334 -0.0019124283
233     21.565  11.417  31.714   -0.0187975377  0.0238434401  0.0012129603
234     26.639  11.417  36.788   -0.0172673624  0.0315746658  0.0052311641
235      1.269  16.491  16.491    0.0081896980 -0.0009374637 -0.0009374637
236      6.343  16.491  21.565    0.0166502219 -0.0217759428 -0.0003990815
237     11.417  16.491  26.639    0.0124552334 -0.0123577382 -0.0019124283
238     16.491  16.491  31.714    0.0018056390  0.0018056390 -0.0011965462
239     21.565  16.491  36.788   -0.0054930728  0.0124729573 -0.0003085981
240     26.639  16.491  41.862   -0.0154327433  0.0089686659 -0.0134208583
241      1.269  21.565  21.565    0.0070894446 -0.0200468734 -0.0200468734
242      6.343  21.565  26.639    0.0269576888 -0.0294104909 -0.0026423315
243     11.417  21.565  31.714    0.0238434401 -0.0187975377  0.0012129603
244     16.491  21.565  36.788    0.0124729573 -0.0054930728 -0.0003085981
245     21.565  21.565  41.862   -0.0060602557 -0.0060602557 -0.0163579667
246     26.639  21.565  46.936   -0.0042854222  0.0019491053 -0.0218750435
247      1.269  26.639  26.639    0.0142336996 -0.0186853408 -0.0186853408
248      6.343  26.639  31.714    0.0350583601 -0.0269787635  0.0028022043
249     11.417  26.639  36.788    0.0315746658 -0.0172673624  0.0052311641
250     16.491  26.639  41.862    0.0089686659 -0.0154327433 -0.0134208583
251     21.565  26.639  46.936    0.0019491053 -0.0042854222 -0.0218750435
252     26.639  26.639  52.010   -0.0082297133 -0.0082297133 -0.0376069092
253      6.343   6.343   1.269    0.0252295500  0.0252295500 -0.0035374485
254     11.417   6.343   6.343    0.0288507094  0.0049235509  0.0049235509
255     16.491   6.343  11.417    0.0214031390  0.0148922676  0.0015349052
256     21.565   6.343  16.491   -0.0003990815  0.0166502219 -0.0217759428
257     26.639   6.343  21.565   -0.0026423315  0.0269576888 -0.0294104909
258     31.714   6.343  26.639    0.0028022043  0.0350583601 -0.0269787635
259      6.343  11.417   6.343    0.0049235509  0.0288507094  0.0049235509
260     11.417  11.417  11.417    0.0199291523  0.0199291523  0.0199291523
261     16.491  11.417  16.491    0.0008475952  0.0172696201  0.0008475952
262     21.565  11.417  21.565   -0.0096580594  0.0311324158 -0.0096580594
263     26.639  11.417  26.639   -0.0107801231  0.0423581368 -0.0107801231
264     31.714  11.417  31.714   -0.0052621159  0.0497464953 -0.0052621159
265      6.343  16.491  11.417    0.0148922676  0.0214031390  0.0015349052
266     11.417  16.491  16.491    0.0172696201  0.0008475952  0.0008475952
267     16.491  16.491  21.565    0.0099828645  0.0099828645 -0.0052405729
268     21.565  16.491  26.639    0.0007774231  0.0243215636 -0.0097983022
269     26.639  16.491  31.714   -0.0009283764  0.0353470553 -0.0073325313
270     31.714  16.491  36.788   -0.0070918842  0.0315044579 -0.0149130087
271      6.343  21.565  16.491    0.0166502219 -0.0003990815 -0.0217759428
272     11.417  21.565  21.565    0.0311324158 -0.0096580594 -0.0096580594
273     16.491  21.565  26.639    0.0243215636  0.0007774231 -0.0097983022
274     21.565  21.565  31.714    0.0147669483  0.0147669483 -0.0099283415
275     26.639  21.565  36.788    0.0012481412  0.0143059919 -0.0210321344
276     31.714  21.565  41.862    0.0064435030  0.0217639172 -0.0223700135
277      6.343  26.639  21.565    0.0269576888 -0.0026423315 -0.0294104909
278     11.417  26.639  26.639    0.0423581368 -0.0107801231 -0.0107801231
279     16.491  26.639  31.714    0.0353470553 -0.0009283764 -0.0073325313
280     21.565  26.639  36.788    0.0143059919  0.0012481412 -0.0210321344
281     26.639  26.639  41.862    0.0121877182  0.0121877182 -0.0257516545
282     31.714  26.639  46.936    0.0056166078  0.0078799318 -0.0424662647
283      6.343  31.714  26.639    0.0350583601  0.0028022043 -0.0269787635
284     11.417  31.714  31.714    0.0497464953 -0.0052621159 -0.0052621159
285     16.491  31.714  36.788    0.0315044579 -0.0070918842 -0.0149130087
286     21.565  31.714  41.862    0.0217639172  0.0064435030 -0.0223700135
287     26.639  31.714  46.936    0.0078799318  0.0056166078 -0.0424662647
288     31.714  31.714  52.010    0.0126646633  0.0126646633 -0.0466276594
289     11.417  11.417   1.269    0.0100688873  0.0100688873 -0.0053671297
290     16.491  11.417   6.343    0.0214031390  0.0015349052  0.0148922676
291     21.565  11.417  11.417    0.0033474760 -0.0004536981 -0.0004536981
292     26.639  11.417  16.491   -0.0019124283  0.0124552334 -0.0123577382
293     31.714  11.417  21.565    0.0012129603  0.0238434401 -0.0187975377
294     36.788  11.417  26.639    0.0052311641  0.0315746658 -0.0172673624
295     11.417  16.491   6.343    0.0015349052  0.0214031390  0.0148922676
296     16.491  16.491  11.417    0.0008475952  0.0008475952  0.0172696201
297     21.565  16.491  16.491   -0.0052405729  0.0099828645  0.0099828645
298     26.639  16.491  21.565   -0.0097983022  0.0243215636  0.0007774231
299     31.714  16.491  26.639   -0.0073325313  0.0353470553 -0.0009283764
300     36.788  16.491  31.714   -0.0149130087  0.0315044579 -0.0070918842
301     11.417  21.565  11.417   -0.0004536981  0.0033474760 -0.0004536981
302     16.491  21.565  16.491    0.0099828645 -0.0052405729  0.0099828645
303     21.565  21.565  21.565    0.0045947422  0.0045947422  0.0045947422
304     26.639  21.565  26.639    0.0005483513  0.0188904658  0.0005483513
305     31.714  21.565  31.714   -0.0091755674  0.0184539214 -0.0091755674
306     36.788  21.565  36.788   -0.0054966924  0.0258859799 -0.0054966924
307     11.417  26.639  16.491    0.0124552334 -0.0019124283 -0.0123577382
308     16.491  26.639  21.565    0.0243215636 -0.0097983022  0.0007774231
309     21.565  26.639  26.639    0.0188904658  0.0005483513  0.0005483513
310     26.639  26.639  31.714    0.0020580891  0.0020580891 -0.0111734182
311     31.714  26.639  36.788    0.0042062733  0.0134420790 -0.0113949060
312     36.788  26.639  41.862   -0.0036679766  0.0093433917 -0.0246633605
313     11.417  31.714  21.565    0.0238434401  0.0012129603 -0.0187975377
314     16.491  31.714  26.639    0.0353470553 -0.0073325313 -0.0009283764
315     21.565  31.714  31.714    0.0184539214 -0.0091755674 -0.0091755674
316     26.639  31.714  36.788    0.0134420790  0.0042062733 -0.0113949060
317     31.714  31.714  41.862    0.0035461923  0.0035461923 -0.0280694135
318     36.788  31.714  46.936    0.0070482982  0.0108235888 -0.0333151854
319     11.417  36.788  26.639    0.0315746658  0.0052311641 -0.0172673624
320     16.491  36.788  31.714    0.0315044579 -0.0149130087 -0.0070918842
321     21.565  36.788  36.788    0.0258859799 -0.0054966924 -0.0054966924
322     26.639  36.788  41.862    0.0093433917 -0.0036679766 -0.0246633605
323     31.714  36.788  46.936    0.0108235888  0.0070482982 -0.0333151854
324     36.788  36.788  52.010    0.0150824319  0.0150824319 -0.0363800312
325     16.491  16.491   1.269   -0.0009374637 -0.0009374637  0.0081896980
326     21.565  16.491   6.343   -0.0003990815 -0.0217759428  0.0166502219
327     26.639  16.491  11.417   -0.0019124283 -0.0123577382  0.0124552334
328     31.714  16.491  16.491   -0.0011965462  0.0018056390  0.0018056390
329     36.788  16.491  21.565   -0.0003085981  0.0124729573 -0.0054930728
330     41.862  16.491  26.639   -0.0134208583  0.0089686659 -0.0154327433
331     16.491  21.565   6.343   -0.0217759428 -0.0003990815  0.0166502219
332     21.565  21.565  11.417   -0.0096580594 -0.0096580594  0.0311324158
333     26.639  21.565  16.491   -0.0097983022  0.0007774231  0.0243215636
334     31.714  21.565  21.565   -0.0099283415  0.0147669483  0.0147669483
335     36.788  21.565  26.639   -0.0210321344  0.0143059919  0.0012481412
336     41.862  21.565  31.714   -0.0223700135  0.0217639172  0.0064435030
337     16.491  26.639  11.417   -0.0123577382 -0.0019124283  0.0124552334
338     21.565  26.639  16.491    0.0007774231 -0.0097983022  0.0243215636
339     26.639  26.639  21.565    0.0005483513  0.0005483513  0.0188904658
340     31.714  26.639  26.639   -0.0111734182  0.0020580891  0.0020580891
341     36.788  26.639  31.714   -0.0113949060  0.0134420790  0.0042062733
342     41.862  26.639  36.788   -0.0246633605  0.0093433917 -0.0036679766
343     16.491  31.714  16.491    0.0018056390 -0.0011965462  0.0018056390
344     21.565  31.714  21.565    0.0147669483 -0.0099283415  0.0147669483
345     26.639  31.714  26.639    0.0020580891 -0.0111734182  0.0020580891
346     31.714  31.714  31.714    0.0022084225  0.0022084225  0.0022084225
347     36.788  31.714  36.788   -0.0095647355  0.0011039286 -0.0095647355
348     41.862  31.714  41.862   -0.0112743634  0.0084355227 -0.0112743634
349     16.491  36.788  21.565    0.0124729573 -0.0003085981 -0.0054930728
350     21.565  36.788  26.639    0.0143059919 -0.0210321344  0.0012481412
351     26.639  36.788  31.714    0.0134420790 -0.0113949060  0.0042062733
352     31.714  36.788  36.788    0.0011039286 -0.0095647355 -0.0095647355
353     36.788  36.788  41.862    0.0013743816  0.0013743816 -0.0143176984
354     41.862  36.788  46.936    0.0004960102  0.0093527512 -0.0192742565
355     16.491  41.862  26.639    0.0089686659 -0.0134208583 -0.0154327433
356     21.565  41.862  31.714    0.0217639172 -0.0223700135  0.0064435030
357     26.639  41.862  36.788    0.0093433917 -0.0246633605 -0.0036679766
358     31.714  41.862  41.862    0.0084355227 -0.0112743634 -0.0112743634
359     36.788  41.862  46.936    0.0093527512  0.0004960102 -0.0192742565
360     41.862  41.862  52.010    0.0081956881  0.0081956881 -0.0228541001
361     21.565  21.565   1.269   -0.0200468734 -0.0200468734  0.0070894446
362     26.639  21.565   6.343   -0.0026423315 -0.0294104909  0.0269576888
363     31.714  21.565  11.417    0.0012129603 -0.0187975377  0.0238434401
364     36.788  21.565  16.491   -0.0003085981 -0.0054930728  0.0124729573
365     41.862  21.565  21.565   -0.0163579667 -0.0060602557 -0.0060602557
366     46.936  21.565  26.639   -0.0218750435  0.0019491053 -0.0042854222
367     21.565  26.639   6.343   -0.0294104909 -0.0026423315  0.0269576888
368     26.639  26.639  11.417   -0.0107801231 -0.0107801231  0.0423581368
369     31.714  26.639  16.491   -0.0073325313 -0.0009283764  0.0353470553
370     36.788  26.639  21.565   -0.0210321344  0.0012481412  0.0143059919
371     41.862  26.639  26.639   -0.0257516545  0.0121877182  0.0121877182
372     46.936  26.639  31.714   -0.0424662647  0.0078799318  0.0056166078
373     21.565  31.714  11.417   -0.0187975377  0.0012129603  0.0238434401
374     26.639  31.714  16.491   -0.0009283764 -0.0073325313  0.0353470553
375     31.714  31.714  21.565   -0.0091755674 -0.0091755674  0.0184539214
376     36.788  31.714  26.639   -0.0113949060  0.0042062733  0.0134420790
377     41.862  31.714  31.714   -0.0280694135  0.0035461923  0.0035461923
378     46.936  31.714  36.788   -0.0333151854  0.0108235888  0.0070482982
379     21.565  36.788  16.491   -0.0054930728 -0.0003085981  0.0124729573
380     26.639  36.788  21.565    0.0012481412 -0.0210321344  0.0143059919
381     31.714  36.788  26.639    0.0042062733 -0.0113949060  0.0134420790
382     36.788  36.788  31.714   -0.0095647355 -0.0095647355  0.0011039286
383     41.862  36.788  36.788   -0.0143176984  0.0013743816  0.0013743816
384     46.936  36.788  41.862   -0.0192742565  0.0093527512  0.0004960102
385     21.565  41.862  21.565   -0.0060602557 -0.0163579667 -0.0060602557
386     26.639  41.862  26.639    0.0121877182 -0.0257516545  0.0121877182
387     31.714  41.862  31.714    0.0035461923 -0.0280694135  0.0035461923
388     36.788  41.862  36.788    0.0013743816 -0.0143176984  0.0013743816
389     41.862  41.862  41.862   -0.0032525624 -0.0032525624 -0.0032525624
390     46.936  41.862  46.936   -0.0077954740  0.0040771786 -0.0077954740
391     21.565  46.936  26.639    0.0019491053 -0.0218750435 -0.0042854222
392     26.639  46.936  31.714    0.0078799318 -0.0424662647  0.0056166078
393     31.714  46.936  36.788    0.0108235888 -0.0333151854  0.0070482982
394     36.788  46.936  41.862    0.0093527512 -0.0192742565  0.0004960102
395     41.862  46.936  46.936    0.0040771786 -0.0077954740 -0.0077954740
396     46.936  46.936  52.010   -0.0121112295 -0.0121112295 -0.0230513461
397     26.639  26.639   1.269   -0.0186853408 -0.0186853408  0.0142336996
398     31.714  26.639   6.343    0.0028022043 -0.0269787635  0.0350583601
399     36.788  26.639  11.417    0.0052311641 -0.0172673624  0.0315746658
400     41.862  26.639  16.491   -0.0134208583 -0.0154327433  0.0089686659
401     46.936  26.639  21.565   -0.0218750435 -0.0042854222  0.0019491053
402     52.010  26.639  26.639   -0.0376069092 -0.0082297133 -0.0082297133
403     26.639  31.714   6.343   -0.0269787635  0.0028022043  0.0350583601
404     31.714  31.714  11.417   -0.0052621159 -0.0052621159  0.0497464953
405     36.788  31.714  16.491   -0.0149130087 -0.0070918842  0.0315044579
406     41.862  31.714  21.565   -0.0223700135  0.0064435030  0.0217639172
407     46.936  31.714  26.639   -0.0424662647  0.0056166078  0.0078799318
408     52.010  31.714  31.714   -0.0466276594  0.0126646633  0.0126646633
409     26.639  36.788  11.417   -0.0172673624  0.0052311641  0.0315746658
410     31.714  36.788  16.491   -0.0070918842 -0.0149130087  0.0315044579
411     36.788  36.788  21.565   -0.0054966924 -0.0054966924  0.0258859799
412     41.862  36.788  26.639   -0.0246633605 -0.0036679766  0.0093433917
413     46.936  36.788  31.714   -0.0333151854  0.0070482982  0.0108235888
414     52.010  36.788  36.788   -0.0363800312  0.0150824319  0.0150824319
415     26.639  41.862  16.491   -0.0154327433 -0.0134208583  0.0089686659
416     31.714  41.862  21.565    0.0064435030 -0.0223700135  0.0217639172
417     36.788  41.862  26.639   -0.0036679766 -0.0246633605  0.0093433917
418     41.862  41.862  31.714   -0.0112743634 -0.0112743634  0.0084355227
419     46.936  41.862  36.788   -0.0192742565  0.0004960102  0.0093527512
420     52.010  41.862  41.862   -0.0228541001  0.0081956881  0.0081956881
421     26.639  46.936  21.565   -0.0042854222 -0.0218750435  0.0019491053
422     31.714  46.936  26.639    0.0056166078 -0.0424662647  0.0078799318
423     36.788  46.936  31.714    0.0070482982 -0.0333151854  0.0108235888
424     41.862  46.936  36.788    0.0004960102 -0.0192742565  0.0093527512
425     46.936  46.936  41.862   -0.0077954740 -0.0077954740  0.0040771786
426     52.010  46.936  46.936   -0.0230513461 -0.0121112295 -0.0121112295
427     26.639  52.010  26.639   -0.0082297133 -0.0376069092 -0.0082297133
428     31.714  52.010  31.714    0.0126646633 -0.0466276594  0.0126646633
429     36.788  52.010  36.788    0.0150824319 -0.0363800312  0.0150824319
430     41.862  52.010  41.862    0.0081956881 -0.0228541001  0.0081956881
431     46.936  52.010  46.936   -0.0121112295 -0.0230513461 -0.0121112295
432     52.010  52.010  52.010   -0.0156018405 -0.0156018405 -0.0156018405


 STRESS :                         SIGMA * V (Ry)
(cartes)  -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
     -21.30271825-21.30271825-21.30271825  0.00000000  0.00000000  0.00000000

                                    SIGMA (GPa)
         -XX-        -YY-        -ZZ-        -XY-        -YZ-        -ZX-
         -5.55258    -5.55258    -5.55258     0.00000     0.00000     0.00000

  TOTAL COMPUTING TIME FOR JOB:    1595.31

  TOTAL ELAPSED COMPUTING TIME:    1742.23