PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Sun Jan 12 12:52:58 2003 ON 256 PROCESSORS Lattice information ------------------- atomic positions relative to lattice vectors: Si # 1: -0.020833333333 -0.020833333333 -0.020833333333 0.20 Si # 2: -0.020833333333 -0.020833333333 0.145833333333 0.20 Si # 3: -0.020833333333 -0.020833333333 0.312500000000 0.20 Si # 4: -0.020833333333 -0.020833333333 0.479166666667 0.20 Si # 5: -0.020833333333 -0.020833333333 0.645833333333 0.20 Si # 6: -0.020833333333 -0.020833333333 0.812500000000 0.20 Si # 7: -0.020833333333 0.145833333333 -0.020833333333 0.20 Si # 8: -0.020833333333 0.145833333333 0.145833333333 0.20 Si # 9: -0.020833333333 0.145833333333 0.312500000000 0.20 Si # 10: -0.020833333333 0.145833333333 0.479166666667 0.20 Si # 11: -0.020833333333 0.145833333333 0.645833333333 0.20 Si # 12: -0.020833333333 0.145833333333 0.812500000000 0.20 Si # 13: -0.020833333333 0.312500000000 -0.020833333333 0.20 Si # 14: -0.020833333333 0.312500000000 0.145833333333 0.20 Si # 15: -0.020833333333 0.312500000000 0.312500000000 0.20 Si # 16: -0.020833333333 0.312500000000 0.479166666667 0.20 Si # 17: -0.020833333333 0.312500000000 0.645833333333 0.20 Si # 18: -0.020833333333 0.312500000000 0.812500000000 0.20 Si # 19: -0.020833333333 0.479166666667 -0.020833333333 0.20 Si # 20: -0.020833333333 0.479166666667 0.145833333333 0.20 Si # 21: -0.020833333333 0.479166666667 0.312500000000 0.20 Si # 22: -0.020833333333 0.479166666667 0.479166666667 0.20 Si # 23: -0.020833333333 0.479166666667 0.645833333333 0.20 Si # 24: -0.020833333333 0.479166666667 0.812500000000 0.20 Si # 25: -0.020833333333 0.645833333333 -0.020833333333 0.20 Si # 26: -0.020833333333 0.645833333333 0.145833333333 0.20 Si # 27: -0.020833333333 0.645833333333 0.312500000000 0.20 Si # 28: -0.020833333333 0.645833333333 0.479166666667 0.20 Si # 29: -0.020833333333 0.645833333333 0.645833333333 0.20 Si # 30: -0.020833333333 0.645833333333 0.812500000000 0.20 Si # 31: -0.020833333333 0.812500000000 -0.020833333333 0.20 Si # 32: -0.020833333333 0.812500000000 0.145833333333 0.20 Si # 33: -0.020833333333 0.812500000000 0.312500000000 0.20 Si # 34: -0.020833333333 0.812500000000 0.479166666667 0.20 Si # 35: -0.020833333333 0.812500000000 0.645833333333 0.20 Si # 36: -0.020833333333 0.812500000000 0.812500000000 0.20 Si # 37: 0.145833333333 -0.020833333333 -0.020833333333 0.20 Si # 38: 0.145833333333 -0.020833333333 0.145833333333 0.20 Si # 39: 0.145833333333 -0.020833333333 0.312500000000 0.20 Si # 40: 0.145833333333 -0.020833333333 0.479166666667 0.20 Si # 41: 0.145833333333 -0.020833333333 0.645833333333 0.20 Si # 42: 0.145833333333 -0.020833333333 0.812500000000 0.20 Si # 43: 0.145833333333 0.145833333333 -0.020833333333 0.20 Si # 44: 0.145833333333 0.145833333333 0.145833333333 0.20 Si # 45: 0.145833333333 0.145833333333 0.312500000000 0.20 Si # 46: 0.145833333333 0.145833333333 0.479166666667 0.20 Si # 47: 0.145833333333 0.145833333333 0.645833333333 0.20 Si # 48: 0.145833333333 0.145833333333 0.812500000000 0.20 Si # 49: 0.145833333333 0.312500000000 -0.020833333333 0.20 Si # 50: 0.145833333333 0.312500000000 0.145833333333 0.20 Si # 51: 0.145833333333 0.312500000000 0.312500000000 0.20 Si # 52: 0.145833333333 0.312500000000 0.479166666667 0.20 Si # 53: 0.145833333333 0.312500000000 0.645833333333 0.20 Si # 54: 0.145833333333 0.312500000000 0.812500000000 0.20 Si # 55: 0.145833333333 0.479166666667 -0.020833333333 0.20 Si # 56: 0.145833333333 0.479166666667 0.145833333333 0.20 Si # 57: 0.145833333333 0.479166666667 0.312500000000 0.20 Si # 58: 0.145833333333 0.479166666667 0.479166666667 0.20 Si # 59: 0.145833333333 0.479166666667 0.645833333333 0.20 Si # 60: 0.145833333333 0.479166666667 0.812500000000 0.20 Si # 61: 0.145833333333 0.645833333333 -0.020833333333 0.20 Si # 62: 0.145833333333 0.645833333333 0.145833333333 0.20 Si # 63: 0.145833333333 0.645833333333 0.312500000000 0.20 Si # 64: 0.145833333333 0.645833333333 0.479166666667 0.20 Si # 65: 0.145833333333 0.645833333333 0.645833333333 0.20 Si # 66: 0.145833333333 0.645833333333 0.812500000000 0.20 Si # 67: 0.145833333333 0.812500000000 -0.020833333333 0.20 Si # 68: 0.145833333333 0.812500000000 0.145833333333 0.20 Si # 69: 0.145833333333 0.812500000000 0.312500000000 0.20 Si # 70: 0.145833333333 0.812500000000 0.479166666667 0.20 Si # 71: 0.145833333333 0.812500000000 0.645833333333 0.20 Si # 72: 0.145833333333 0.812500000000 0.812500000000 0.20 Si # 73: 0.312500000000 -0.020833333333 -0.020833333333 0.20 Si # 74: 0.312500000000 -0.020833333333 0.145833333333 0.20 Si # 75: 0.312500000000 -0.020833333333 0.312500000000 0.20 Si # 76: 0.312500000000 -0.020833333333 0.479166666667 0.20 Si # 77: 0.312500000000 -0.020833333333 0.645833333333 0.20 Si # 78: 0.312500000000 -0.020833333333 0.812500000000 0.20 Si # 79: 0.312500000000 0.145833333333 -0.020833333333 0.20 Si # 80: 0.312500000000 0.145833333333 0.145833333333 0.20 Si # 81: 0.312500000000 0.145833333333 0.312500000000 0.20 Si # 82: 0.312500000000 0.145833333333 0.479166666667 0.20 Si # 83: 0.312500000000 0.145833333333 0.645833333333 0.20 Si # 84: 0.312500000000 0.145833333333 0.812500000000 0.20 Si # 85: 0.312500000000 0.312500000000 -0.020833333333 0.20 Si # 86: 0.312500000000 0.312500000000 0.145833333333 0.20 Si # 87: 0.312500000000 0.312500000000 0.312500000000 0.20 Si # 88: 0.312500000000 0.312500000000 0.479166666667 0.20 Si # 89: 0.312500000000 0.312500000000 0.645833333333 0.20 Si # 90: 0.312500000000 0.312500000000 0.812500000000 0.20 Si # 91: 0.312500000000 0.479166666667 -0.020833333333 0.20 Si # 92: 0.312500000000 0.479166666667 0.145833333333 0.20 Si # 93: 0.312500000000 0.479166666667 0.312500000000 0.20 Si # 94: 0.312500000000 0.479166666667 0.479166666667 0.20 Si # 95: 0.312500000000 0.479166666667 0.645833333333 0.20 Si # 96: 0.312500000000 0.479166666667 0.812500000000 0.20 Si # 97: 0.312500000000 0.645833333333 -0.020833333333 0.20 Si # 98: 0.312500000000 0.645833333333 0.145833333333 0.20 Si # 99: 0.312500000000 0.645833333333 0.312500000000 0.20 Si # 100: 0.312500000000 0.645833333333 0.479166666667 0.20 Si # 101: 0.312500000000 0.645833333333 0.645833333333 0.20 Si # 102: 0.312500000000 0.645833333333 0.812500000000 0.20 Si # 103: 0.312500000000 0.812500000000 -0.020833333333 0.20 Si # 104: 0.312500000000 0.812500000000 0.145833333333 0.20 Si # 105: 0.312500000000 0.812500000000 0.312500000000 0.20 Si # 106: 0.312500000000 0.812500000000 0.479166666667 0.20 Si # 107: 0.312500000000 0.812500000000 0.645833333333 0.20 Si # 108: 0.312500000000 0.812500000000 0.812500000000 0.20 Si # 109: 0.479166666667 -0.020833333333 -0.020833333333 0.20 Si # 110: 0.479166666667 -0.020833333333 0.145833333333 0.20 Si # 111: 0.479166666667 -0.020833333333 0.312500000000 0.20 Si # 112: 0.479166666667 -0.020833333333 0.479166666667 0.20 Si # 113: 0.479166666667 -0.020833333333 0.645833333333 0.20 Si # 114: 0.479166666667 -0.020833333333 0.812500000000 0.20 Si # 115: 0.479166666667 0.145833333333 -0.020833333333 0.20 Si # 116: 0.479166666667 0.145833333333 0.145833333333 0.20 Si # 117: 0.479166666667 0.145833333333 0.312500000000 0.20 Si # 118: 0.479166666667 0.145833333333 0.479166666667 0.20 Si # 119: 0.479166666667 0.145833333333 0.645833333333 0.20 Si # 120: 0.479166666667 0.145833333333 0.812500000000 0.20 Si # 121: 0.479166666667 0.312500000000 -0.020833333333 0.20 Si # 122: 0.479166666667 0.312500000000 0.145833333333 0.20 Si # 123: 0.479166666667 0.312500000000 0.312500000000 0.20 Si # 124: 0.479166666667 0.312500000000 0.479166666667 0.20 Si # 125: 0.479166666667 0.312500000000 0.645833333333 0.20 Si # 126: 0.479166666667 0.312500000000 0.812500000000 0.20 Si # 127: 0.479166666667 0.479166666667 -0.020833333333 0.20 Si # 128: 0.479166666667 0.479166666667 0.145833333333 0.20 Si # 129: 0.479166666667 0.479166666667 0.312500000000 0.20 Si # 130: 0.479166666667 0.479166666667 0.479166666667 0.20 Si # 131: 0.479166666667 0.479166666667 0.645833333333 0.20 Si # 132: 0.479166666667 0.479166666667 0.812500000000 0.20 Si # 133: 0.479166666667 0.645833333333 -0.020833333333 0.20 Si # 134: 0.479166666667 0.645833333333 0.145833333333 0.20 Si # 135: 0.479166666667 0.645833333333 0.312500000000 0.20 Si # 136: 0.479166666667 0.645833333333 0.479166666667 0.20 Si # 137: 0.479166666667 0.645833333333 0.645833333333 0.20 Si # 138: 0.479166666667 0.645833333333 0.812500000000 0.20 Si # 139: 0.479166666667 0.812500000000 -0.020833333333 0.20 Si # 140: 0.479166666667 0.812500000000 0.145833333333 0.20 Si # 141: 0.479166666667 0.812500000000 0.312500000000 0.20 Si # 142: 0.479166666667 0.812500000000 0.479166666667 0.20 Si # 143: 0.479166666667 0.812500000000 0.645833333333 0.20 Si # 144: 0.479166666667 0.812500000000 0.812500000000 0.20 Si # 145: 0.645833333333 -0.020833333333 -0.020833333333 0.20 Si # 146: 0.645833333333 -0.020833333333 0.145833333333 0.20 Si # 147: 0.645833333333 -0.020833333333 0.312500000000 0.20 Si # 148: 0.645833333333 -0.020833333333 0.479166666667 0.20 Si # 149: 0.645833333333 -0.020833333333 0.645833333333 0.20 Si # 150: 0.645833333333 -0.020833333333 0.812500000000 0.20 Si # 151: 0.645833333333 0.145833333333 -0.020833333333 0.20 Si # 152: 0.645833333333 0.145833333333 0.145833333333 0.20 Si # 153: 0.645833333333 0.145833333333 0.312500000000 0.20 Si # 154: 0.645833333333 0.145833333333 0.479166666667 0.20 Si # 155: 0.645833333333 0.145833333333 0.645833333333 0.20 Si # 156: 0.645833333333 0.145833333333 0.812500000000 0.20 Si # 157: 0.645833333333 0.312500000000 -0.020833333333 0.20 Si # 158: 0.645833333333 0.312500000000 0.145833333333 0.20 Si # 159: 0.645833333333 0.312500000000 0.312500000000 0.20 Si # 160: 0.645833333333 0.312500000000 0.479166666667 0.20 Si # 161: 0.645833333333 0.312500000000 0.645833333333 0.20 Si # 162: 0.645833333333 0.312500000000 0.812500000000 0.20 Si # 163: 0.645833333333 0.479166666667 -0.020833333333 0.20 Si # 164: 0.645833333333 0.479166666667 0.145833333333 0.20 Si # 165: 0.645833333333 0.479166666667 0.312500000000 0.20 Si # 166: 0.645833333333 0.479166666667 0.479166666667 0.20 Si # 167: 0.645833333333 0.479166666667 0.645833333333 0.20 Si # 168: 0.645833333333 0.479166666667 0.812500000000 0.20 Si # 169: 0.645833333333 0.645833333333 -0.020833333333 0.20 Si # 170: 0.645833333333 0.645833333333 0.145833333333 0.20 Si # 171: 0.645833333333 0.645833333333 0.312500000000 0.20 Si # 172: 0.645833333333 0.645833333333 0.479166666667 0.20 Si # 173: 0.645833333333 0.645833333333 0.645833333333 0.20 Si # 174: 0.645833333333 0.645833333333 0.812500000000 0.20 Si # 175: 0.645833333333 0.812500000000 -0.020833333333 0.20 Si # 176: 0.645833333333 0.812500000000 0.145833333333 0.20 Si # 177: 0.645833333333 0.812500000000 0.312500000000 0.20 Si # 178: 0.645833333333 0.812500000000 0.479166666667 0.20 Si # 179: 0.645833333333 0.812500000000 0.645833333333 0.20 Si # 180: 0.645833333333 0.812500000000 0.812500000000 0.20 Si # 181: 0.812500000000 -0.020833333333 -0.020833333333 0.20 Si # 182: 0.812500000000 -0.020833333333 0.145833333333 0.20 Si # 183: 0.812500000000 -0.020833333333 0.312500000000 0.20 Si # 184: 0.812500000000 -0.020833333333 0.479166666667 0.20 Si # 185: 0.812500000000 -0.020833333333 0.645833333333 0.20 Si # 186: 0.812500000000 -0.020833333333 0.812500000000 0.20 Si # 187: 0.812500000000 0.145833333333 -0.020833333333 0.20 Si # 188: 0.812500000000 0.145833333333 0.145833333333 0.20 Si # 189: 0.812500000000 0.145833333333 0.312500000000 0.20 Si # 190: 0.812500000000 0.145833333333 0.479166666667 0.20 Si # 191: 0.812500000000 0.145833333333 0.645833333333 0.20 Si # 192: 0.812500000000 0.145833333333 0.812500000000 0.20 Si # 193: 0.812500000000 0.312500000000 -0.020833333333 0.20 Si # 194: 0.812500000000 0.312500000000 0.145833333333 0.20 Si # 195: 0.812500000000 0.312500000000 0.312500000000 0.20 Si # 196: 0.812500000000 0.312500000000 0.479166666667 0.20 Si # 197: 0.812500000000 0.312500000000 0.645833333333 0.20 Si # 198: 0.812500000000 0.312500000000 0.812500000000 0.20 Si # 199: 0.812500000000 0.479166666667 -0.020833333333 0.20 Si # 200: 0.812500000000 0.479166666667 0.145833333333 0.20 Si # 201: 0.812500000000 0.479166666667 0.312500000000 0.20 Si # 202: 0.812500000000 0.479166666667 0.479166666667 0.20 Si # 203: 0.812500000000 0.479166666667 0.645833333333 0.20 Si # 204: 0.812500000000 0.479166666667 0.812500000000 0.20 Si # 205: 0.812500000000 0.645833333333 -0.020833333333 0.20 Si # 206: 0.812500000000 0.645833333333 0.145833333333 0.20 Si # 207: 0.812500000000 0.645833333333 0.312500000000 0.20 Si # 208: 0.812500000000 0.645833333333 0.479166666667 0.20 Si # 209: 0.812500000000 0.645833333333 0.645833333333 0.20 Si # 210: 0.812500000000 0.645833333333 0.812500000000 0.20 Si # 211: 0.812500000000 0.812500000000 -0.020833333333 0.20 Si # 212: 0.812500000000 0.812500000000 0.145833333333 0.20 Si # 213: 0.812500000000 0.812500000000 0.312500000000 0.20 Si # 214: 0.812500000000 0.812500000000 0.479166666667 0.20 Si # 215: 0.812500000000 0.812500000000 0.645833333333 0.20 Si # 216: 0.812500000000 0.812500000000 0.812500000000 0.20 Si # 217: 0.020833333333 0.020833333333 0.020833333333 0.20 Si # 218: 0.020833333333 0.020833333333 0.187500000000 0.20 Si # 219: 0.020833333333 0.020833333333 0.354166666667 0.20 Si # 220: 0.020833333333 0.020833333333 0.520833333333 0.20 Si # 221: 0.020833333333 0.020833333333 0.687500000000 0.20 Si # 222: 0.020833333333 0.020833333333 0.854166666667 0.20 Si # 223: 0.020833333333 0.187500000000 0.020833333333 0.20 Si # 224: 0.020833333333 0.187500000000 0.187500000000 0.20 Si # 225: 0.020833333333 0.187500000000 0.354166666667 0.20 Si # 226: 0.020833333333 0.187500000000 0.520833333333 0.20 Si # 227: 0.020833333333 0.187500000000 0.687500000000 0.20 Si # 228: 0.020833333333 0.187500000000 0.854166666667 0.20 Si # 229: 0.020833333333 0.354166666667 0.020833333333 0.20 Si # 230: 0.020833333333 0.354166666667 0.187500000000 0.20 Si # 231: 0.020833333333 0.354166666667 0.354166666667 0.20 Si # 232: 0.020833333333 0.354166666667 0.520833333333 0.20 Si # 233: 0.020833333333 0.354166666667 0.687500000000 0.20 Si # 234: 0.020833333333 0.354166666667 0.854166666667 0.20 Si # 235: 0.020833333333 0.520833333333 0.020833333333 0.20 Si # 236: 0.020833333333 0.520833333333 0.187500000000 0.20 Si # 237: 0.020833333333 0.520833333333 0.354166666667 0.20 Si # 238: 0.020833333333 0.520833333333 0.520833333333 0.20 Si # 239: 0.020833333333 0.520833333333 0.687500000000 0.20 Si # 240: 0.020833333333 0.520833333333 0.854166666667 0.20 Si # 241: 0.020833333333 0.687500000000 0.020833333333 0.20 Si # 242: 0.020833333333 0.687500000000 0.187500000000 0.20 Si # 243: 0.020833333333 0.687500000000 0.354166666667 0.20 Si # 244: 0.020833333333 0.687500000000 0.520833333333 0.20 Si # 245: 0.020833333333 0.687500000000 0.687500000000 0.20 Si # 246: 0.020833333333 0.687500000000 0.854166666667 0.20 Si # 247: 0.020833333333 0.854166666667 0.020833333333 0.20 Si # 248: 0.020833333333 0.854166666667 0.187500000000 0.20 Si # 249: 0.020833333333 0.854166666667 0.354166666667 0.20 Si # 250: 0.020833333333 0.854166666667 0.520833333333 0.20 Si # 251: 0.020833333333 0.854166666667 0.687500000000 0.20 Si # 252: 0.020833333333 0.854166666667 0.854166666667 0.20 Si # 253: 0.187500000000 0.020833333333 0.020833333333 0.20 Si # 254: 0.187500000000 0.020833333333 0.187500000000 0.20 Si # 255: 0.187500000000 0.020833333333 0.354166666667 0.20 Si # 256: 0.187500000000 0.020833333333 0.520833333333 0.20 Si # 257: 0.187500000000 0.020833333333 0.687500000000 0.20 Si # 258: 0.187500000000 0.020833333333 0.854166666667 0.20 Si # 259: 0.187500000000 0.187500000000 0.020833333333 0.20 Si # 260: 0.187500000000 0.187500000000 0.187500000000 0.20 Si # 261: 0.187500000000 0.187500000000 0.354166666667 0.20 Si # 262: 0.187500000000 0.187500000000 0.520833333333 0.20 Si # 263: 0.187500000000 0.187500000000 0.687500000000 0.20 Si # 264: 0.187500000000 0.187500000000 0.854166666667 0.20 Si # 265: 0.187500000000 0.354166666667 0.020833333333 0.20 Si # 266: 0.187500000000 0.354166666667 0.187500000000 0.20 Si # 267: 0.187500000000 0.354166666667 0.354166666667 0.20 Si # 268: 0.187500000000 0.354166666667 0.520833333333 0.20 Si # 269: 0.187500000000 0.354166666667 0.687500000000 0.20 Si # 270: 0.187500000000 0.354166666667 0.854166666667 0.20 Si # 271: 0.187500000000 0.520833333333 0.020833333333 0.20 Si # 272: 0.187500000000 0.520833333333 0.187500000000 0.20 Si # 273: 0.187500000000 0.520833333333 0.354166666667 0.20 Si # 274: 0.187500000000 0.520833333333 0.520833333333 0.20 Si # 275: 0.187500000000 0.520833333333 0.687500000000 0.20 Si # 276: 0.187500000000 0.520833333333 0.854166666667 0.20 Si # 277: 0.187500000000 0.687500000000 0.020833333333 0.20 Si # 278: 0.187500000000 0.687500000000 0.187500000000 0.20 Si # 279: 0.187500000000 0.687500000000 0.354166666667 0.20 Si # 280: 0.187500000000 0.687500000000 0.520833333333 0.20 Si # 281: 0.187500000000 0.687500000000 0.687500000000 0.20 Si # 282: 0.187500000000 0.687500000000 0.854166666667 0.20 Si # 283: 0.187500000000 0.854166666667 0.020833333333 0.20 Si # 284: 0.187500000000 0.854166666667 0.187500000000 0.20 Si # 285: 0.187500000000 0.854166666667 0.354166666667 0.20 Si # 286: 0.187500000000 0.854166666667 0.520833333333 0.20 Si # 287: 0.187500000000 0.854166666667 0.687500000000 0.20 Si # 288: 0.187500000000 0.854166666667 0.854166666667 0.20 Si # 289: 0.354166666667 0.020833333333 0.020833333333 0.20 Si # 290: 0.354166666667 0.020833333333 0.187500000000 0.20 Si # 291: 0.354166666667 0.020833333333 0.354166666667 0.20 Si # 292: 0.354166666667 0.020833333333 0.520833333333 0.20 Si # 293: 0.354166666667 0.020833333333 0.687500000000 0.20 Si # 294: 0.354166666667 0.020833333333 0.854166666667 0.20 Si # 295: 0.354166666667 0.187500000000 0.020833333333 0.20 Si # 296: 0.354166666667 0.187500000000 0.187500000000 0.20 Si # 297: 0.354166666667 0.187500000000 0.354166666667 0.20 Si # 298: 0.354166666667 0.187500000000 0.520833333333 0.20 Si # 299: 0.354166666667 0.187500000000 0.687500000000 0.20 Si # 300: 0.354166666667 0.187500000000 0.854166666667 0.20 Si # 301: 0.354166666667 0.354166666667 0.020833333333 0.20 Si # 302: 0.354166666667 0.354166666667 0.187500000000 0.20 Si # 303: 0.354166666667 0.354166666667 0.354166666667 0.20 Si # 304: 0.354166666667 0.354166666667 0.520833333333 0.20 Si # 305: 0.354166666667 0.354166666667 0.687500000000 0.20 Si # 306: 0.354166666667 0.354166666667 0.854166666667 0.20 Si # 307: 0.354166666667 0.520833333333 0.020833333333 0.20 Si # 308: 0.354166666667 0.520833333333 0.187500000000 0.20 Si # 309: 0.354166666667 0.520833333333 0.354166666667 0.20 Si # 310: 0.354166666667 0.520833333333 0.520833333333 0.20 Si # 311: 0.354166666667 0.520833333333 0.687500000000 0.20 Si # 312: 0.354166666667 0.520833333333 0.854166666667 0.20 Si # 313: 0.354166666667 0.687500000000 0.020833333333 0.20 Si # 314: 0.354166666667 0.687500000000 0.187500000000 0.20 Si # 315: 0.354166666667 0.687500000000 0.354166666667 0.20 Si # 316: 0.354166666667 0.687500000000 0.520833333333 0.20 Si # 317: 0.354166666667 0.687500000000 0.687500000000 0.20 Si # 318: 0.354166666667 0.687500000000 0.854166666667 0.20 Si # 319: 0.354166666667 0.854166666667 0.020833333333 0.20 Si # 320: 0.354166666667 0.854166666667 0.187500000000 0.20 Si # 321: 0.354166666667 0.854166666667 0.354166666667 0.20 Si # 322: 0.354166666667 0.854166666667 0.520833333333 0.20 Si # 323: 0.354166666667 0.854166666667 0.687500000000 0.20 Si # 324: 0.354166666667 0.854166666667 0.854166666667 0.20 Si # 325: 0.520833333333 0.020833333333 0.020833333333 0.20 Si # 326: 0.520833333333 0.020833333333 0.187500000000 0.20 Si # 327: 0.520833333333 0.020833333333 0.354166666667 0.20 Si # 328: 0.520833333333 0.020833333333 0.520833333333 0.20 Si # 329: 0.520833333333 0.020833333333 0.687500000000 0.20 Si # 330: 0.520833333333 0.020833333333 0.854166666667 0.20 Si # 331: 0.520833333333 0.187500000000 0.020833333333 0.20 Si # 332: 0.520833333333 0.187500000000 0.187500000000 0.20 Si # 333: 0.520833333333 0.187500000000 0.354166666667 0.20 Si # 334: 0.520833333333 0.187500000000 0.520833333333 0.20 Si # 335: 0.520833333333 0.187500000000 0.687500000000 0.20 Si # 336: 0.520833333333 0.187500000000 0.854166666667 0.20 Si # 337: 0.520833333333 0.354166666667 0.020833333333 0.20 Si # 338: 0.520833333333 0.354166666667 0.187500000000 0.20 Si # 339: 0.520833333333 0.354166666667 0.354166666667 0.20 Si # 340: 0.520833333333 0.354166666667 0.520833333333 0.20 Si # 341: 0.520833333333 0.354166666667 0.687500000000 0.20 Si # 342: 0.520833333333 0.354166666667 0.854166666667 0.20 Si # 343: 0.520833333333 0.520833333333 0.020833333333 0.20 Si # 344: 0.520833333333 0.520833333333 0.187500000000 0.20 Si # 345: 0.520833333333 0.520833333333 0.354166666667 0.20 Si # 346: 0.520833333333 0.520833333333 0.520833333333 0.20 Si # 347: 0.520833333333 0.520833333333 0.687500000000 0.20 Si # 348: 0.520833333333 0.520833333333 0.854166666667 0.20 Si # 349: 0.520833333333 0.687500000000 0.020833333333 0.20 Si # 350: 0.520833333333 0.687500000000 0.187500000000 0.20 Si # 351: 0.520833333333 0.687500000000 0.354166666667 0.20 Si # 352: 0.520833333333 0.687500000000 0.520833333333 0.20 Si # 353: 0.520833333333 0.687500000000 0.687500000000 0.20 Si # 354: 0.520833333333 0.687500000000 0.854166666667 0.20 Si # 355: 0.520833333333 0.854166666667 0.020833333333 0.20 Si # 356: 0.520833333333 0.854166666667 0.187500000000 0.20 Si # 357: 0.520833333333 0.854166666667 0.354166666667 0.20 Si # 358: 0.520833333333 0.854166666667 0.520833333333 0.20 Si # 359: 0.520833333333 0.854166666667 0.687500000000 0.20 Si # 360: 0.520833333333 0.854166666667 0.854166666667 0.20 Si # 361: 0.687500000000 0.020833333333 0.020833333333 0.20 Si # 362: 0.687500000000 0.020833333333 0.187500000000 0.20 Si # 363: 0.687500000000 0.020833333333 0.354166666667 0.20 Si # 364: 0.687500000000 0.020833333333 0.520833333333 0.20 Si # 365: 0.687500000000 0.020833333333 0.687500000000 0.20 Si # 366: 0.687500000000 0.020833333333 0.854166666667 0.20 Si # 367: 0.687500000000 0.187500000000 0.020833333333 0.20 Si # 368: 0.687500000000 0.187500000000 0.187500000000 0.20 Si # 369: 0.687500000000 0.187500000000 0.354166666667 0.20 Si # 370: 0.687500000000 0.187500000000 0.520833333333 0.20 Si # 371: 0.687500000000 0.187500000000 0.687500000000 0.20 Si # 372: 0.687500000000 0.187500000000 0.854166666667 0.20 Si # 373: 0.687500000000 0.354166666667 0.020833333333 0.20 Si # 374: 0.687500000000 0.354166666667 0.187500000000 0.20 Si # 375: 0.687500000000 0.354166666667 0.354166666667 0.20 Si # 376: 0.687500000000 0.354166666667 0.520833333333 0.20 Si # 377: 0.687500000000 0.354166666667 0.687500000000 0.20 Si # 378: 0.687500000000 0.354166666667 0.854166666667 0.20 Si # 379: 0.687500000000 0.520833333333 0.020833333333 0.20 Si # 380: 0.687500000000 0.520833333333 0.187500000000 0.20 Si # 381: 0.687500000000 0.520833333333 0.354166666667 0.20 Si # 382: 0.687500000000 0.520833333333 0.520833333333 0.20 Si # 383: 0.687500000000 0.520833333333 0.687500000000 0.20 Si # 384: 0.687500000000 0.520833333333 0.854166666667 0.20 Si # 385: 0.687500000000 0.687500000000 0.020833333333 0.20 Si # 386: 0.687500000000 0.687500000000 0.187500000000 0.20 Si # 387: 0.687500000000 0.687500000000 0.354166666667 0.20 Si # 388: 0.687500000000 0.687500000000 0.520833333333 0.20 Si # 389: 0.687500000000 0.687500000000 0.687500000000 0.20 Si # 390: 0.687500000000 0.687500000000 0.854166666667 0.20 Si # 391: 0.687500000000 0.854166666667 0.020833333333 0.20 Si # 392: 0.687500000000 0.854166666667 0.187500000000 0.20 Si # 393: 0.687500000000 0.854166666667 0.354166666667 0.20 Si # 394: 0.687500000000 0.854166666667 0.520833333333 0.20 Si # 395: 0.687500000000 0.854166666667 0.687500000000 0.20 Si # 396: 0.687500000000 0.854166666667 0.854166666667 0.20 Si # 397: 0.854166666667 0.020833333333 0.020833333333 0.20 Si # 398: 0.854166666667 0.020833333333 0.187500000000 0.20 Si # 399: 0.854166666667 0.020833333333 0.354166666667 0.20 Si # 400: 0.854166666667 0.020833333333 0.520833333333 0.20 Si # 401: 0.854166666667 0.020833333333 0.687500000000 0.20 Si # 402: 0.854166666667 0.020833333333 0.854166666667 0.20 Si # 403: 0.854166666667 0.187500000000 0.020833333333 0.20 Si # 404: 0.854166666667 0.187500000000 0.187500000000 0.20 Si # 405: 0.854166666667 0.187500000000 0.354166666667 0.20 Si # 406: 0.854166666667 0.187500000000 0.520833333333 0.20 Si # 407: 0.854166666667 0.187500000000 0.687500000000 0.20 Si # 408: 0.854166666667 0.187500000000 0.854166666667 0.20 Si # 409: 0.854166666667 0.354166666667 0.020833333333 0.20 Si # 410: 0.854166666667 0.354166666667 0.187500000000 0.20 Si # 411: 0.854166666667 0.354166666667 0.354166666667 0.20 Si # 412: 0.854166666667 0.354166666667 0.520833333333 0.20 Si # 413: 0.854166666667 0.354166666667 0.687500000000 0.20 Si # 414: 0.854166666667 0.354166666667 0.854166666667 0.20 Si # 415: 0.854166666667 0.520833333333 0.020833333333 0.20 Si # 416: 0.854166666667 0.520833333333 0.187500000000 0.20 Si # 417: 0.854166666667 0.520833333333 0.354166666667 0.20 Si # 418: 0.854166666667 0.520833333333 0.520833333333 0.20 Si # 419: 0.854166666667 0.520833333333 0.687500000000 0.20 Si # 420: 0.854166666667 0.520833333333 0.854166666667 0.20 Si # 421: 0.854166666667 0.687500000000 0.020833333333 0.20 Si # 422: 0.854166666667 0.687500000000 0.187500000000 0.20 Si # 423: 0.854166666667 0.687500000000 0.354166666667 0.20 Si # 424: 0.854166666667 0.687500000000 0.520833333333 0.20 Si # 425: 0.854166666667 0.687500000000 0.687500000000 0.20 Si # 426: 0.854166666667 0.687500000000 0.854166666667 0.20 Si # 427: 0.854166666667 0.854166666667 0.020833333333 0.20 Si # 428: 0.854166666667 0.854166666667 0.187500000000 0.20 Si # 429: 0.854166666667 0.854166666667 0.354166666667 0.20 Si # 430: 0.854166666667 0.854166666667 0.520833333333 0.20 Si # 431: 0.854166666667 0.854166666667 0.687500000000 0.20 Si # 432: 0.854166666667 0.854166666667 0.854166666667 0.20 atomic positions in cartesian coordinates: Si # 1: -1.268540312520 -1.268540312520 -1.268540312520 0.20 Si # 2: 3.805620937560 -1.268540312520 3.805620937560 0.20 Si # 3: 8.879782187640 -1.268540312520 8.879782187640 0.20 Si # 4: 13.953943437720 -1.268540312520 13.953943437720 0.20 Si # 5: 19.028104687800 -1.268540312520 19.028104687800 0.20 Si # 6: 24.102265937880 -1.268540312520 24.102265937880 0.20 Si # 7: -1.268540312520 3.805620937560 3.805620937560 0.20 Si # 8: 3.805620937560 3.805620937560 8.879782187640 0.20 Si # 9: 8.879782187640 3.805620937560 13.953943437720 0.20 Si # 10: 13.953943437720 3.805620937560 19.028104687800 0.20 Si # 11: 19.028104687800 3.805620937560 24.102265937880 0.20 Si # 12: 24.102265937880 3.805620937560 29.176427187960 0.20 Si # 13: -1.268540312520 8.879782187640 8.879782187640 0.20 Si # 14: 3.805620937560 8.879782187640 13.953943437720 0.20 Si # 15: 8.879782187640 8.879782187640 19.028104687800 0.20 Si # 16: 13.953943437720 8.879782187640 24.102265937880 0.20 Si # 17: 19.028104687800 8.879782187640 29.176427187960 0.20 Si # 18: 24.102265937880 8.879782187640 34.250588438040 0.20 Si # 19: -1.268540312520 13.953943437720 13.953943437720 0.20 Si # 20: 3.805620937560 13.953943437720 19.028104687800 0.20 Si # 21: 8.879782187640 13.953943437720 24.102265937880 0.20 Si # 22: 13.953943437720 13.953943437720 29.176427187960 0.20 Si # 23: 19.028104687800 13.953943437720 34.250588438040 0.20 Si # 24: 24.102265937880 13.953943437720 39.324749688121 0.20 Si # 25: -1.268540312520 19.028104687800 19.028104687800 0.20 Si # 26: 3.805620937560 19.028104687800 24.102265937880 0.20 Si # 27: 8.879782187640 19.028104687800 29.176427187960 0.20 Si # 28: 13.953943437720 19.028104687800 34.250588438040 0.20 Si # 29: 19.028104687800 19.028104687800 39.324749688121 0.20 Si # 30: 24.102265937880 19.028104687800 44.398910938201 0.20 Si # 31: -1.268540312520 24.102265937880 24.102265937880 0.20 Si # 32: 3.805620937560 24.102265937880 29.176427187960 0.20 Si # 33: 8.879782187640 24.102265937880 34.250588438040 0.20 Si # 34: 13.953943437720 24.102265937880 39.324749688121 0.20 Si # 35: 19.028104687800 24.102265937880 44.398910938201 0.20 Si # 36: 24.102265937880 24.102265937880 49.473072188281 0.20 Si # 37: 3.805620937560 3.805620937560 -1.268540312520 0.20 Si # 38: 8.879782187640 3.805620937560 3.805620937560 0.20 Si # 39: 13.953943437720 3.805620937560 8.879782187640 0.20 Si # 40: 19.028104687800 3.805620937560 13.953943437720 0.20 Si # 41: 24.102265937880 3.805620937560 19.028104687800 0.20 Si # 42: 29.176427187960 3.805620937560 24.102265937880 0.20 Si # 43: 3.805620937560 8.879782187640 3.805620937560 0.20 Si # 44: 8.879782187640 8.879782187640 8.879782187640 0.20 Si # 45: 13.953943437720 8.879782187640 13.953943437720 0.20 Si # 46: 19.028104687800 8.879782187640 19.028104687800 0.20 Si # 47: 24.102265937880 8.879782187640 24.102265937880 0.20 Si # 48: 29.176427187960 8.879782187640 29.176427187960 0.20 Si # 49: 3.805620937560 13.953943437720 8.879782187640 0.20 Si # 50: 8.879782187640 13.953943437720 13.953943437720 0.20 Si # 51: 13.953943437720 13.953943437720 19.028104687800 0.20 Si # 52: 19.028104687800 13.953943437720 24.102265937880 0.20 Si # 53: 24.102265937880 13.953943437720 29.176427187960 0.20 Si # 54: 29.176427187960 13.953943437720 34.250588438040 0.20 Si # 55: 3.805620937560 19.028104687800 13.953943437720 0.20 Si # 56: 8.879782187640 19.028104687800 19.028104687800 0.20 Si # 57: 13.953943437720 19.028104687800 24.102265937880 0.20 Si # 58: 19.028104687800 19.028104687800 29.176427187960 0.20 Si # 59: 24.102265937880 19.028104687800 34.250588438040 0.20 Si # 60: 29.176427187960 19.028104687800 39.324749688121 0.20 Si # 61: 3.805620937560 24.102265937880 19.028104687800 0.20 Si # 62: 8.879782187640 24.102265937880 24.102265937880 0.20 Si # 63: 13.953943437720 24.102265937880 29.176427187960 0.20 Si # 64: 19.028104687800 24.102265937880 34.250588438040 0.20 Si # 65: 24.102265937880 24.102265937880 39.324749688121 0.20 Si # 66: 29.176427187960 24.102265937880 44.398910938201 0.20 Si # 67: 3.805620937560 29.176427187960 24.102265937880 0.20 Si # 68: 8.879782187640 29.176427187960 29.176427187960 0.20 Si # 69: 13.953943437720 29.176427187960 34.250588438040 0.20 Si # 70: 19.028104687800 29.176427187960 39.324749688121 0.20 Si # 71: 24.102265937880 29.176427187960 44.398910938201 0.20 Si # 72: 29.176427187960 29.176427187960 49.473072188281 0.20 Si # 73: 8.879782187640 8.879782187640 -1.268540312520 0.20 Si # 74: 13.953943437720 8.879782187640 3.805620937560 0.20 Si # 75: 19.028104687800 8.879782187640 8.879782187640 0.20 Si # 76: 24.102265937880 8.879782187640 13.953943437720 0.20 Si # 77: 29.176427187960 8.879782187640 19.028104687800 0.20 Si # 78: 34.250588438040 8.879782187640 24.102265937880 0.20 Si # 79: 8.879782187640 13.953943437720 3.805620937560 0.20 Si # 80: 13.953943437720 13.953943437720 8.879782187640 0.20 Si # 81: 19.028104687800 13.953943437720 13.953943437720 0.20 Si # 82: 24.102265937880 13.953943437720 19.028104687800 0.20 Si # 83: 29.176427187960 13.953943437720 24.102265937880 0.20 Si # 84: 34.250588438040 13.953943437720 29.176427187960 0.20 Si # 85: 8.879782187640 19.028104687800 8.879782187640 0.20 Si # 86: 13.953943437720 19.028104687800 13.953943437720 0.20 Si # 87: 19.028104687800 19.028104687800 19.028104687800 0.20 Si # 88: 24.102265937880 19.028104687800 24.102265937880 0.20 Si # 89: 29.176427187960 19.028104687800 29.176427187960 0.20 Si # 90: 34.250588438040 19.028104687800 34.250588438040 0.20 Si # 91: 8.879782187640 24.102265937880 13.953943437720 0.20 Si # 92: 13.953943437720 24.102265937880 19.028104687800 0.20 Si # 93: 19.028104687800 24.102265937880 24.102265937880 0.20 Si # 94: 24.102265937880 24.102265937880 29.176427187960 0.20 Si # 95: 29.176427187960 24.102265937880 34.250588438040 0.20 Si # 96: 34.250588438040 24.102265937880 39.324749688121 0.20 Si # 97: 8.879782187640 29.176427187960 19.028104687800 0.20 Si # 98: 13.953943437720 29.176427187960 24.102265937880 0.20 Si # 99: 19.028104687800 29.176427187960 29.176427187960 0.20 Si # 100: 24.102265937880 29.176427187960 34.250588438040 0.20 Si # 101: 29.176427187960 29.176427187960 39.324749688121 0.20 Si # 102: 34.250588438040 29.176427187960 44.398910938201 0.20 Si # 103: 8.879782187640 34.250588438040 24.102265937880 0.20 Si # 104: 13.953943437720 34.250588438040 29.176427187960 0.20 Si # 105: 19.028104687800 34.250588438040 34.250588438040 0.20 Si # 106: 24.102265937880 34.250588438040 39.324749688121 0.20 Si # 107: 29.176427187960 34.250588438040 44.398910938201 0.20 Si # 108: 34.250588438040 34.250588438040 49.473072188281 0.20 Si # 109: 13.953943437720 13.953943437720 -1.268540312520 0.20 Si # 110: 19.028104687800 13.953943437720 3.805620937560 0.20 Si # 111: 24.102265937880 13.953943437720 8.879782187640 0.20 Si # 112: 29.176427187960 13.953943437720 13.953943437720 0.20 Si # 113: 34.250588438040 13.953943437720 19.028104687800 0.20 Si # 114: 39.324749688121 13.953943437720 24.102265937880 0.20 Si # 115: 13.953943437720 19.028104687800 3.805620937560 0.20 Si # 116: 19.028104687800 19.028104687800 8.879782187640 0.20 Si # 117: 24.102265937880 19.028104687800 13.953943437720 0.20 Si # 118: 29.176427187960 19.028104687800 19.028104687800 0.20 Si # 119: 34.250588438040 19.028104687800 24.102265937880 0.20 Si # 120: 39.324749688121 19.028104687800 29.176427187960 0.20 Si # 121: 13.953943437720 24.102265937880 8.879782187640 0.20 Si # 122: 19.028104687800 24.102265937880 13.953943437720 0.20 Si # 123: 24.102265937880 24.102265937880 19.028104687800 0.20 Si # 124: 29.176427187960 24.102265937880 24.102265937880 0.20 Si # 125: 34.250588438040 24.102265937880 29.176427187960 0.20 Si # 126: 39.324749688121 24.102265937880 34.250588438040 0.20 Si # 127: 13.953943437720 29.176427187960 13.953943437720 0.20 Si # 128: 19.028104687800 29.176427187960 19.028104687800 0.20 Si # 129: 24.102265937880 29.176427187960 24.102265937880 0.20 Si # 130: 29.176427187960 29.176427187960 29.176427187960 0.20 Si # 131: 34.250588438040 29.176427187960 34.250588438040 0.20 Si # 132: 39.324749688121 29.176427187960 39.324749688121 0.20 Si # 133: 13.953943437720 34.250588438040 19.028104687800 0.20 Si # 134: 19.028104687800 34.250588438040 24.102265937880 0.20 Si # 135: 24.102265937880 34.250588438040 29.176427187960 0.20 Si # 136: 29.176427187960 34.250588438040 34.250588438040 0.20 Si # 137: 34.250588438040 34.250588438040 39.324749688121 0.20 Si # 138: 39.324749688121 34.250588438040 44.398910938201 0.20 Si # 139: 13.953943437720 39.324749688121 24.102265937880 0.20 Si # 140: 19.028104687800 39.324749688121 29.176427187960 0.20 Si # 141: 24.102265937880 39.324749688121 34.250588438040 0.20 Si # 142: 29.176427187960 39.324749688121 39.324749688121 0.20 Si # 143: 34.250588438040 39.324749688121 44.398910938201 0.20 Si # 144: 39.324749688121 39.324749688121 49.473072188281 0.20 Si # 145: 19.028104687800 19.028104687800 -1.268540312520 0.20 Si # 146: 24.102265937880 19.028104687800 3.805620937560 0.20 Si # 147: 29.176427187960 19.028104687800 8.879782187640 0.20 Si # 148: 34.250588438040 19.028104687800 13.953943437720 0.20 Si # 149: 39.324749688121 19.028104687800 19.028104687800 0.20 Si # 150: 44.398910938201 19.028104687800 24.102265937880 0.20 Si # 151: 19.028104687800 24.102265937880 3.805620937560 0.20 Si # 152: 24.102265937880 24.102265937880 8.879782187640 0.20 Si # 153: 29.176427187960 24.102265937880 13.953943437720 0.20 Si # 154: 34.250588438040 24.102265937880 19.028104687800 0.20 Si # 155: 39.324749688121 24.102265937880 24.102265937880 0.20 Si # 156: 44.398910938201 24.102265937880 29.176427187960 0.20 Si # 157: 19.028104687800 29.176427187960 8.879782187640 0.20 Si # 158: 24.102265937880 29.176427187960 13.953943437720 0.20 Si # 159: 29.176427187960 29.176427187960 19.028104687800 0.20 Si # 160: 34.250588438040 29.176427187960 24.102265937880 0.20 Si # 161: 39.324749688121 29.176427187960 29.176427187960 0.20 Si # 162: 44.398910938201 29.176427187960 34.250588438040 0.20 Si # 163: 19.028104687800 34.250588438040 13.953943437720 0.20 Si # 164: 24.102265937880 34.250588438040 19.028104687800 0.20 Si # 165: 29.176427187960 34.250588438040 24.102265937880 0.20 Si # 166: 34.250588438040 34.250588438040 29.176427187960 0.20 Si # 167: 39.324749688121 34.250588438040 34.250588438040 0.20 Si # 168: 44.398910938201 34.250588438040 39.324749688121 0.20 Si # 169: 19.028104687800 39.324749688121 19.028104687800 0.20 Si # 170: 24.102265937880 39.324749688121 24.102265937880 0.20 Si # 171: 29.176427187960 39.324749688121 29.176427187960 0.20 Si # 172: 34.250588438040 39.324749688121 34.250588438040 0.20 Si # 173: 39.324749688121 39.324749688121 39.324749688121 0.20 Si # 174: 44.398910938201 39.324749688121 44.398910938201 0.20 Si # 175: 19.028104687800 44.398910938201 24.102265937880 0.20 Si # 176: 24.102265937880 44.398910938201 29.176427187960 0.20 Si # 177: 29.176427187960 44.398910938201 34.250588438040 0.20 Si # 178: 34.250588438040 44.398910938201 39.324749688121 0.20 Si # 179: 39.324749688121 44.398910938201 44.398910938201 0.20 Si # 180: 44.398910938201 44.398910938201 49.473072188281 0.20 Si # 181: 24.102265937880 24.102265937880 -1.268540312520 0.20 Si # 182: 29.176427187960 24.102265937880 3.805620937560 0.20 Si # 183: 34.250588438040 24.102265937880 8.879782187640 0.20 Si # 184: 39.324749688121 24.102265937880 13.953943437720 0.20 Si # 185: 44.398910938201 24.102265937880 19.028104687800 0.20 Si # 186: 49.473072188281 24.102265937880 24.102265937880 0.20 Si # 187: 24.102265937880 29.176427187960 3.805620937560 0.20 Si # 188: 29.176427187960 29.176427187960 8.879782187640 0.20 Si # 189: 34.250588438040 29.176427187960 13.953943437720 0.20 Si # 190: 39.324749688121 29.176427187960 19.028104687800 0.20 Si # 191: 44.398910938201 29.176427187960 24.102265937880 0.20 Si # 192: 49.473072188281 29.176427187960 29.176427187960 0.20 Si # 193: 24.102265937880 34.250588438040 8.879782187640 0.20 Si # 194: 29.176427187960 34.250588438040 13.953943437720 0.20 Si # 195: 34.250588438040 34.250588438040 19.028104687800 0.20 Si # 196: 39.324749688121 34.250588438040 24.102265937880 0.20 Si # 197: 44.398910938201 34.250588438040 29.176427187960 0.20 Si # 198: 49.473072188281 34.250588438040 34.250588438040 0.20 Si # 199: 24.102265937880 39.324749688121 13.953943437720 0.20 Si # 200: 29.176427187960 39.324749688121 19.028104687800 0.20 Si # 201: 34.250588438040 39.324749688121 24.102265937880 0.20 Si # 202: 39.324749688121 39.324749688121 29.176427187960 0.20 Si # 203: 44.398910938201 39.324749688121 34.250588438040 0.20 Si # 204: 49.473072188281 39.324749688121 39.324749688121 0.20 Si # 205: 24.102265937880 44.398910938201 19.028104687800 0.20 Si # 206: 29.176427187960 44.398910938201 24.102265937880 0.20 Si # 207: 34.250588438040 44.398910938201 29.176427187960 0.20 Si # 208: 39.324749688121 44.398910938201 34.250588438040 0.20 Si # 209: 44.398910938201 44.398910938201 39.324749688121 0.20 Si # 210: 49.473072188281 44.398910938201 44.398910938201 0.20 Si # 211: 24.102265937880 49.473072188281 24.102265937880 0.20 Si # 212: 29.176427187960 49.473072188281 29.176427187960 0.20 Si # 213: 34.250588438040 49.473072188281 34.250588438040 0.20 Si # 214: 39.324749688121 49.473072188281 39.324749688121 0.20 Si # 215: 44.398910938201 49.473072188281 44.398910938201 0.20 Si # 216: 49.473072188281 49.473072188281 49.473072188281 0.20 Si # 217: 1.268540312520 1.268540312520 1.268540312520 0.20 Si # 218: 6.342701562600 1.268540312520 6.342701562600 0.20 Si # 219: 11.416862812680 1.268540312520 11.416862812680 0.20 Si # 220: 16.491024062760 1.268540312520 16.491024062760 0.20 Si # 221: 21.565185312840 1.268540312520 21.565185312840 0.20 Si # 222: 26.639346562920 1.268540312520 26.639346562920 0.20 Si # 223: 1.268540312520 6.342701562600 6.342701562600 0.20 Si # 224: 6.342701562600 6.342701562600 11.416862812680 0.20 Si # 225: 11.416862812680 6.342701562600 16.491024062760 0.20 Si # 226: 16.491024062760 6.342701562600 21.565185312840 0.20 Si # 227: 21.565185312840 6.342701562600 26.639346562920 0.20 Si # 228: 26.639346562920 6.342701562600 31.713507813000 0.20 Si # 229: 1.268540312520 11.416862812680 11.416862812680 0.20 Si # 230: 6.342701562600 11.416862812680 16.491024062760 0.20 Si # 231: 11.416862812680 11.416862812680 21.565185312840 0.20 Si # 232: 16.491024062760 11.416862812680 26.639346562920 0.20 Si # 233: 21.565185312840 11.416862812680 31.713507813000 0.20 Si # 234: 26.639346562920 11.416862812680 36.787669063081 0.20 Si # 235: 1.268540312520 16.491024062760 16.491024062760 0.20 Si # 236: 6.342701562600 16.491024062760 21.565185312840 0.20 Si # 237: 11.416862812680 16.491024062760 26.639346562920 0.20 Si # 238: 16.491024062760 16.491024062760 31.713507813000 0.20 Si # 239: 21.565185312840 16.491024062760 36.787669063081 0.20 Si # 240: 26.639346562920 16.491024062760 41.861830313161 0.20 Si # 241: 1.268540312520 21.565185312840 21.565185312840 0.20 Si # 242: 6.342701562600 21.565185312840 26.639346562920 0.20 Si # 243: 11.416862812680 21.565185312840 31.713507813000 0.20 Si # 244: 16.491024062760 21.565185312840 36.787669063081 0.20 Si # 245: 21.565185312840 21.565185312840 41.861830313161 0.20 Si # 246: 26.639346562920 21.565185312840 46.935991563241 0.20 Si # 247: 1.268540312520 26.639346562920 26.639346562920 0.20 Si # 248: 6.342701562600 26.639346562920 31.713507813000 0.20 Si # 249: 11.416862812680 26.639346562920 36.787669063081 0.20 Si # 250: 16.491024062760 26.639346562920 41.861830313161 0.20 Si # 251: 21.565185312840 26.639346562920 46.935991563241 0.20 Si # 252: 26.639346562920 26.639346562920 52.010152813321 0.20 Si # 253: 6.342701562600 6.342701562600 1.268540312520 0.20 Si # 254: 11.416862812680 6.342701562600 6.342701562600 0.20 Si # 255: 16.491024062760 6.342701562600 11.416862812680 0.20 Si # 256: 21.565185312840 6.342701562600 16.491024062760 0.20 Si # 257: 26.639346562920 6.342701562600 21.565185312840 0.20 Si # 258: 31.713507813000 6.342701562600 26.639346562920 0.20 Si # 259: 6.342701562600 11.416862812680 6.342701562600 0.20 Si # 260: 11.416862812680 11.416862812680 11.416862812680 0.20 Si # 261: 16.491024062760 11.416862812680 16.491024062760 0.20 Si # 262: 21.565185312840 11.416862812680 21.565185312840 0.20 Si # 263: 26.639346562920 11.416862812680 26.639346562920 0.20 Si # 264: 31.713507813000 11.416862812680 31.713507813000 0.20 Si # 265: 6.342701562600 16.491024062760 11.416862812680 0.20 Si # 266: 11.416862812680 16.491024062760 16.491024062760 0.20 Si # 267: 16.491024062760 16.491024062760 21.565185312840 0.20 Si # 268: 21.565185312840 16.491024062760 26.639346562920 0.20 Si # 269: 26.639346562920 16.491024062760 31.713507813000 0.20 Si # 270: 31.713507813000 16.491024062760 36.787669063081 0.20 Si # 271: 6.342701562600 21.565185312840 16.491024062760 0.20 Si # 272: 11.416862812680 21.565185312840 21.565185312840 0.20 Si # 273: 16.491024062760 21.565185312840 26.639346562920 0.20 Si # 274: 21.565185312840 21.565185312840 31.713507813000 0.20 Si # 275: 26.639346562920 21.565185312840 36.787669063081 0.20 Si # 276: 31.713507813000 21.565185312840 41.861830313161 0.20 Si # 277: 6.342701562600 26.639346562920 21.565185312840 0.20 Si # 278: 11.416862812680 26.639346562920 26.639346562920 0.20 Si # 279: 16.491024062760 26.639346562920 31.713507813000 0.20 Si # 280: 21.565185312840 26.639346562920 36.787669063081 0.20 Si # 281: 26.639346562920 26.639346562920 41.861830313161 0.20 Si # 282: 31.713507813000 26.639346562920 46.935991563241 0.20 Si # 283: 6.342701562600 31.713507813000 26.639346562920 0.20 Si # 284: 11.416862812680 31.713507813000 31.713507813000 0.20 Si # 285: 16.491024062760 31.713507813000 36.787669063081 0.20 Si # 286: 21.565185312840 31.713507813000 41.861830313161 0.20 Si # 287: 26.639346562920 31.713507813000 46.935991563241 0.20 Si # 288: 31.713507813000 31.713507813000 52.010152813321 0.20 Si # 289: 11.416862812680 11.416862812680 1.268540312520 0.20 Si # 290: 16.491024062760 11.416862812680 6.342701562600 0.20 Si # 291: 21.565185312840 11.416862812680 11.416862812680 0.20 Si # 292: 26.639346562920 11.416862812680 16.491024062760 0.20 Si # 293: 31.713507813000 11.416862812680 21.565185312840 0.20 Si # 294: 36.787669063081 11.416862812680 26.639346562920 0.20 Si # 295: 11.416862812680 16.491024062760 6.342701562600 0.20 Si # 296: 16.491024062760 16.491024062760 11.416862812680 0.20 Si # 297: 21.565185312840 16.491024062760 16.491024062760 0.20 Si # 298: 26.639346562920 16.491024062760 21.565185312840 0.20 Si # 299: 31.713507813000 16.491024062760 26.639346562920 0.20 Si # 300: 36.787669063081 16.491024062760 31.713507813000 0.20 Si # 301: 11.416862812680 21.565185312840 11.416862812680 0.20 Si # 302: 16.491024062760 21.565185312840 16.491024062760 0.20 Si # 303: 21.565185312840 21.565185312840 21.565185312840 0.20 Si # 304: 26.639346562920 21.565185312840 26.639346562920 0.20 Si # 305: 31.713507813000 21.565185312840 31.713507813000 0.20 Si # 306: 36.787669063081 21.565185312840 36.787669063081 0.20 Si # 307: 11.416862812680 26.639346562920 16.491024062760 0.20 Si # 308: 16.491024062760 26.639346562920 21.565185312840 0.20 Si # 309: 21.565185312840 26.639346562920 26.639346562920 0.20 Si # 310: 26.639346562920 26.639346562920 31.713507813000 0.20 Si # 311: 31.713507813000 26.639346562920 36.787669063081 0.20 Si # 312: 36.787669063081 26.639346562920 41.861830313161 0.20 Si # 313: 11.416862812680 31.713507813000 21.565185312840 0.20 Si # 314: 16.491024062760 31.713507813000 26.639346562920 0.20 Si # 315: 21.565185312840 31.713507813000 31.713507813000 0.20 Si # 316: 26.639346562920 31.713507813000 36.787669063081 0.20 Si # 317: 31.713507813000 31.713507813000 41.861830313161 0.20 Si # 318: 36.787669063081 31.713507813000 46.935991563241 0.20 Si # 319: 11.416862812680 36.787669063081 26.639346562920 0.20 Si # 320: 16.491024062760 36.787669063081 31.713507813000 0.20 Si # 321: 21.565185312840 36.787669063081 36.787669063081 0.20 Si # 322: 26.639346562920 36.787669063081 41.861830313161 0.20 Si # 323: 31.713507813000 36.787669063081 46.935991563241 0.20 Si # 324: 36.787669063081 36.787669063081 52.010152813321 0.20 Si # 325: 16.491024062760 16.491024062760 1.268540312520 0.20 Si # 326: 21.565185312840 16.491024062760 6.342701562600 0.20 Si # 327: 26.639346562920 16.491024062760 11.416862812680 0.20 Si # 328: 31.713507813000 16.491024062760 16.491024062760 0.20 Si # 329: 36.787669063081 16.491024062760 21.565185312840 0.20 Si # 330: 41.861830313161 16.491024062760 26.639346562920 0.20 Si # 331: 16.491024062760 21.565185312840 6.342701562600 0.20 Si # 332: 21.565185312840 21.565185312840 11.416862812680 0.20 Si # 333: 26.639346562920 21.565185312840 16.491024062760 0.20 Si # 334: 31.713507813000 21.565185312840 21.565185312840 0.20 Si # 335: 36.787669063081 21.565185312840 26.639346562920 0.20 Si # 336: 41.861830313161 21.565185312840 31.713507813000 0.20 Si # 337: 16.491024062760 26.639346562920 11.416862812680 0.20 Si # 338: 21.565185312840 26.639346562920 16.491024062760 0.20 Si # 339: 26.639346562920 26.639346562920 21.565185312840 0.20 Si # 340: 31.713507813000 26.639346562920 26.639346562920 0.20 Si # 341: 36.787669063081 26.639346562920 31.713507813000 0.20 Si # 342: 41.861830313161 26.639346562920 36.787669063081 0.20 Si # 343: 16.491024062760 31.713507813000 16.491024062760 0.20 Si # 344: 21.565185312840 31.713507813000 21.565185312840 0.20 Si # 345: 26.639346562920 31.713507813000 26.639346562920 0.20 Si # 346: 31.713507813000 31.713507813000 31.713507813000 0.20 Si # 347: 36.787669063081 31.713507813000 36.787669063081 0.20 Si # 348: 41.861830313161 31.713507813000 41.861830313161 0.20 Si # 349: 16.491024062760 36.787669063081 21.565185312840 0.20 Si # 350: 21.565185312840 36.787669063081 26.639346562920 0.20 Si # 351: 26.639346562920 36.787669063081 31.713507813000 0.20 Si # 352: 31.713507813000 36.787669063081 36.787669063081 0.20 Si # 353: 36.787669063081 36.787669063081 41.861830313161 0.20 Si # 354: 41.861830313161 36.787669063081 46.935991563241 0.20 Si # 355: 16.491024062760 41.861830313161 26.639346562920 0.20 Si # 356: 21.565185312840 41.861830313161 31.713507813000 0.20 Si # 357: 26.639346562920 41.861830313161 36.787669063081 0.20 Si # 358: 31.713507813000 41.861830313161 41.861830313161 0.20 Si # 359: 36.787669063081 41.861830313161 46.935991563241 0.20 Si # 360: 41.861830313161 41.861830313161 52.010152813321 0.20 Si # 361: 21.565185312840 21.565185312840 1.268540312520 0.20 Si # 362: 26.639346562920 21.565185312840 6.342701562600 0.20 Si # 363: 31.713507813000 21.565185312840 11.416862812680 0.20 Si # 364: 36.787669063081 21.565185312840 16.491024062760 0.20 Si # 365: 41.861830313161 21.565185312840 21.565185312840 0.20 Si # 366: 46.935991563241 21.565185312840 26.639346562920 0.20 Si # 367: 21.565185312840 26.639346562920 6.342701562600 0.20 Si # 368: 26.639346562920 26.639346562920 11.416862812680 0.20 Si # 369: 31.713507813000 26.639346562920 16.491024062760 0.20 Si # 370: 36.787669063081 26.639346562920 21.565185312840 0.20 Si # 371: 41.861830313161 26.639346562920 26.639346562920 0.20 Si # 372: 46.935991563241 26.639346562920 31.713507813000 0.20 Si # 373: 21.565185312840 31.713507813000 11.416862812680 0.20 Si # 374: 26.639346562920 31.713507813000 16.491024062760 0.20 Si # 375: 31.713507813000 31.713507813000 21.565185312840 0.20 Si # 376: 36.787669063081 31.713507813000 26.639346562920 0.20 Si # 377: 41.861830313161 31.713507813000 31.713507813000 0.20 Si # 378: 46.935991563241 31.713507813000 36.787669063081 0.20 Si # 379: 21.565185312840 36.787669063081 16.491024062760 0.20 Si # 380: 26.639346562920 36.787669063081 21.565185312840 0.20 Si # 381: 31.713507813000 36.787669063081 26.639346562920 0.20 Si # 382: 36.787669063081 36.787669063081 31.713507813000 0.20 Si # 383: 41.861830313161 36.787669063081 36.787669063081 0.20 Si # 384: 46.935991563241 36.787669063081 41.861830313161 0.20 Si # 385: 21.565185312840 41.861830313161 21.565185312840 0.20 Si # 386: 26.639346562920 41.861830313161 26.639346562920 0.20 Si # 387: 31.713507813000 41.861830313161 31.713507813000 0.20 Si # 388: 36.787669063081 41.861830313161 36.787669063081 0.20 Si # 389: 41.861830313161 41.861830313161 41.861830313161 0.20 Si # 390: 46.935991563241 41.861830313161 46.935991563241 0.20 Si # 391: 21.565185312840 46.935991563241 26.639346562920 0.20 Si # 392: 26.639346562920 46.935991563241 31.713507813000 0.20 Si # 393: 31.713507813000 46.935991563241 36.787669063081 0.20 Si # 394: 36.787669063081 46.935991563241 41.861830313161 0.20 Si # 395: 41.861830313161 46.935991563241 46.935991563241 0.20 Si # 396: 46.935991563241 46.935991563241 52.010152813321 0.20 Si # 397: 26.639346562920 26.639346562920 1.268540312520 0.20 Si # 398: 31.713507813000 26.639346562920 6.342701562600 0.20 Si # 399: 36.787669063081 26.639346562920 11.416862812680 0.20 Si # 400: 41.861830313161 26.639346562920 16.491024062760 0.20 Si # 401: 46.935991563241 26.639346562920 21.565185312840 0.20 Si # 402: 52.010152813321 26.639346562920 26.639346562920 0.20 Si # 403: 26.639346562920 31.713507813000 6.342701562600 0.20 Si # 404: 31.713507813000 31.713507813000 11.416862812680 0.20 Si # 405: 36.787669063081 31.713507813000 16.491024062760 0.20 Si # 406: 41.861830313161 31.713507813000 21.565185312840 0.20 Si # 407: 46.935991563241 31.713507813000 26.639346562920 0.20 Si # 408: 52.010152813321 31.713507813000 31.713507813000 0.20 Si # 409: 26.639346562920 36.787669063081 11.416862812680 0.20 Si # 410: 31.713507813000 36.787669063081 16.491024062760 0.20 Si # 411: 36.787669063081 36.787669063081 21.565185312840 0.20 Si # 412: 41.861830313161 36.787669063081 26.639346562920 0.20 Si # 413: 46.935991563241 36.787669063081 31.713507813000 0.20 Si # 414: 52.010152813321 36.787669063081 36.787669063081 0.20 Si # 415: 26.639346562920 41.861830313161 16.491024062760 0.20 Si # 416: 31.713507813000 41.861830313161 21.565185312840 0.20 Si # 417: 36.787669063081 41.861830313161 26.639346562920 0.20 Si # 418: 41.861830313161 41.861830313161 31.713507813000 0.20 Si # 419: 46.935991563241 41.861830313161 36.787669063081 0.20 Si # 420: 52.010152813321 41.861830313161 41.861830313161 0.20 Si # 421: 26.639346562920 46.935991563241 21.565185312840 0.20 Si # 422: 31.713507813000 46.935991563241 26.639346562920 0.20 Si # 423: 36.787669063081 46.935991563241 31.713507813000 0.20 Si # 424: 41.861830313161 46.935991563241 36.787669063081 0.20 Si # 425: 46.935991563241 46.935991563241 41.861830313161 0.20 Si # 426: 52.010152813321 46.935991563241 46.935991563241 0.20 Si # 427: 26.639346562920 52.010152813321 26.639346562920 0.20 Si # 428: 31.713507813000 52.010152813321 31.713507813000 0.20 Si # 429: 36.787669063081 52.010152813321 36.787669063081 0.20 Si # 430: 41.861830313161 52.010152813321 41.861830313161 0.20 Si # 431: 46.935991563241 52.010152813321 46.935991563241 0.20 Si # 432: 52.010152813321 52.010152813321 52.010152813321 0.20 Cell volume =56438.6400 au. lattice vectors (a.u.) 30.444967500480 30.444967500480 0.000000000000 0.000000000000 30.444967500480 30.444967500480 30.444967500480 0.000000000000 30.444967500480 reciprocal basis (a.u.) 0.103189226710 0.103189226710 -0.103189226710 -0.103189226710 0.103189226710 0.103189226710 0.103189226710 -0.103189226710 0.103189226710 The point group of the crystal is the full cubic group The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 0 0 1 -1 -1 -1 1 0 0 0.00000 -0.08333 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 -0.08333 C2 4 -1 -1 -1 0 0 1 0 1 0 -0.08333 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 -0.08333 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 -0.08333 C3 8 0 1 0 -1 -1 -1 0 0 1 -0.08333 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 -0.08333 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 -0.08333 C3 12 0 0 1 0 1 0 -1 -1 -1 -0.08333 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 14 0 0 -1 -1 0 0 1 1 1 0.00000 0.08333 0.00000 C4 15 0 -1 0 1 1 1 -1 0 0 0.00000 0.00000 0.08333 C4 16 1 1 1 0 -1 0 0 0 -1 0.08333 0.00000 0.00000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 1 1 1 0 0 -1 0.00000 0.08333 0.00000 C2 19 1 1 1 -1 0 0 0 -1 0 0.00000 0.00000 0.08333 C4 20 0 -1 0 0 0 -1 1 1 1 0.08333 0.00000 0.00000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 22 1 1 1 0 0 -1 -1 0 0 0.00000 0.08333 0.00000 C4 23 -1 0 0 0 -1 0 1 1 1 0.00000 0.00000 0.08333 C2 24 0 0 -1 1 1 1 0 -1 0 0.08333 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 0 0 -1 1 1 1 -1 0 0 0.00000 0.08333 0.00000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.00000 0.00000 0.08333 IC2 28 1 1 1 0 0 -1 0 -1 0 0.08333 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.00000 0.08333 0.00000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.00000 0.00000 0.08333 IC3 32 0 -1 0 1 1 1 0 0 -1 0.08333 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.00000 0.08333 0.00000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.00000 0.00000 0.08333 IC3 36 0 0 -1 0 -1 0 1 1 1 0.08333 0.00000 0.00000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 -0.08333 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 -0.08333 IC4 40 -1 -1 -1 0 1 0 0 0 1 -0.08333 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 -0.08333 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 -0.08333 IC4 44 0 1 0 0 0 1 -1 -1 -1 -0.08333 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 -0.08333 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 -0.08333 IC2 48 0 0 1 -1 -1 -1 0 1 0 -0.08333 0.00000 0.00000 IC4 skipping symmetry check! TIME FOR CRYSTAL SYMMETRY DETERMINATION: 146.495 SECONDS EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 25.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 1.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-05 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann POTENITAL MIXING METHOD = pulay_kerker NUMBER OF BANDS FOR FFT = 128 GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 RANDOM DIAGONALIZATION STARTING = 0.500000 USING REAL-SPACE NON-LOCAL PROJECTION OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION OPTIMIZING FOR INSULATOR (DIRECT ENERGY MINIMIZATION) OPTIMIZING FFT: 128 BANDS SIMULTANEOUS ADDITIONAL OUTPUT: DIAGPERF ADDITIONAL OUTPUT: TIMING ADDITIONAL OUTPUT: DIAGCONV ================ JOB: SELF-CONSISTENT FIELD ===================== TIME FOR GSPACE SETUP: 31.002 SIZE OF POTENTIAL GSPACE = 3718 WITH FFT GRID 140 140 140 POTENTIALS : ------------ USING an FHI pseudopotential 2.00 2.00 0.00 atomic occupations vql0= 55.6688692537315148 8 nref 3.20000000000000018 rcut ave nmap= 6675.70370370370347 Nonlocal potential: ------------------ Number of projectors: 3456 NORMALIZED EWALD ENERGY =-140733.99296854 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) -3668.9362286627 **************** FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 -0.021-0.021-0.021 0.000000 0.000000 0.000000 2 -0.021-0.021 0.146 0.000000 0.000000 0.000000 3 -0.021-0.021 0.312 0.000000 0.000000 0.000000 4 -0.021-0.021 0.479 0.000000 0.000000 0.000000 5 -0.021-0.021 0.646 0.000000 0.000000 0.000000 6 -0.021-0.021 0.813 0.000000 0.000000 0.000000 7 -0.021 0.146-0.021 0.000000 0.000000 0.000000 8 -0.021 0.146 0.146 0.000000 0.000000 0.000000 9 -0.021 0.146 0.312 0.000000 0.000000 0.000000 10 -0.021 0.146 0.479 0.000000 0.000000 0.000000 11 -0.021 0.146 0.646 0.000000 0.000000 0.000000 12 -0.021 0.146 0.813 0.000000 0.000000 0.000000 13 -0.021 0.312-0.021 0.000000 0.000000 0.000000 14 -0.021 0.312 0.146 0.000000 0.000000 0.000000 15 -0.021 0.312 0.312 0.000000 0.000000 0.000000 16 -0.021 0.312 0.479 0.000000 0.000000 0.000000 17 -0.021 0.312 0.646 0.000000 0.000000 0.000000 18 -0.021 0.312 0.813 0.000000 0.000000 0.000000 19 -0.021 0.479-0.021 0.000000 0.000000 0.000000 20 -0.021 0.479 0.146 0.000000 0.000000 0.000000 21 -0.021 0.479 0.312 0.000000 0.000000 0.000000 22 -0.021 0.479 0.479 0.000000 0.000000 0.000000 23 -0.021 0.479 0.646 0.000000 0.000000 0.000000 24 -0.021 0.479 0.813 0.000000 0.000000 0.000000 25 -0.021 0.646-0.021 0.000000 0.000000 0.000000 26 -0.021 0.646 0.146 0.000000 0.000000 0.000000 27 -0.021 0.646 0.312 0.000000 0.000000 0.000000 28 -0.021 0.646 0.479 0.000000 0.000000 0.000000 29 -0.021 0.646 0.646 0.000000 0.000000 0.000000 30 -0.021 0.646 0.813 0.000000 0.000000 0.000000 31 -0.021 0.813-0.021 0.000000 0.000000 0.000000 32 -0.021 0.813 0.146 0.000000 0.000000 0.000000 33 -0.021 0.813 0.312 0.000000 0.000000 0.000000 34 -0.021 0.813 0.479 0.000000 0.000000 0.000000 35 -0.021 0.813 0.646 0.000000 0.000000 0.000000 36 -0.021 0.813 0.813 0.000000 0.000000 0.000000 37 0.146-0.021-0.021 0.000000 0.000000 0.000000 38 0.146-0.021 0.146 0.000000 0.000000 0.000000 39 0.146-0.021 0.312 0.000000 0.000000 0.000000 40 0.146-0.021 0.479 0.000000 0.000000 0.000000 41 0.146-0.021 0.646 0.000000 0.000000 0.000000 42 0.146-0.021 0.813 0.000000 0.000000 0.000000 43 0.146 0.146-0.021 0.000000 0.000000 0.000000 44 0.146 0.146 0.146 0.000000 0.000000 0.000000 45 0.146 0.146 0.312 0.000000 0.000000 0.000000 46 0.146 0.146 0.479 0.000000 0.000000 0.000000 47 0.146 0.146 0.646 0.000000 0.000000 0.000000 48 0.146 0.146 0.813 0.000000 0.000000 0.000000 49 0.146 0.312-0.021 0.000000 0.000000 0.000000 50 0.146 0.312 0.146 0.000000 0.000000 0.000000 51 0.146 0.312 0.312 0.000000 0.000000 0.000000 52 0.146 0.312 0.479 0.000000 0.000000 0.000000 53 0.146 0.312 0.646 0.000000 0.000000 0.000000 54 0.146 0.312 0.813 0.000000 0.000000 0.000000 55 0.146 0.479-0.021 0.000000 0.000000 0.000000 56 0.146 0.479 0.146 0.000000 0.000000 0.000000 57 0.146 0.479 0.312 0.000000 0.000000 0.000000 58 0.146 0.479 0.479 0.000000 0.000000 0.000000 59 0.146 0.479 0.646 0.000000 0.000000 0.000000 60 0.146 0.479 0.813 0.000000 0.000000 0.000000 61 0.146 0.646-0.021 0.000000 0.000000 0.000000 62 0.146 0.646 0.146 0.000000 0.000000 0.000000 63 0.146 0.646 0.312 0.000000 0.000000 0.000000 64 0.146 0.646 0.479 0.000000 0.000000 0.000000 65 0.146 0.646 0.646 0.000000 0.000000 0.000000 66 0.146 0.646 0.813 0.000000 0.000000 0.000000 67 0.146 0.813-0.021 0.000000 0.000000 0.000000 68 0.146 0.813 0.146 0.000000 0.000000 0.000000 69 0.146 0.813 0.312 0.000000 0.000000 0.000000 70 0.146 0.813 0.479 0.000000 0.000000 0.000000 71 0.146 0.813 0.646 0.000000 0.000000 0.000000 72 0.146 0.813 0.813 0.000000 0.000000 0.000000 73 0.312-0.021-0.021 0.000000 0.000000 0.000000 74 0.312-0.021 0.146 0.000000 0.000000 0.000000 75 0.312-0.021 0.312 0.000000 0.000000 0.000000 76 0.312-0.021 0.479 0.000000 0.000000 0.000000 77 0.312-0.021 0.646 0.000000 0.000000 0.000000 78 0.312-0.021 0.813 0.000000 0.000000 0.000000 79 0.312 0.146-0.021 0.000000 0.000000 0.000000 80 0.312 0.146 0.146 0.000000 0.000000 0.000000 81 0.312 0.146 0.312 0.000000 0.000000 0.000000 82 0.312 0.146 0.479 0.000000 0.000000 0.000000 83 0.312 0.146 0.646 0.000000 0.000000 0.000000 84 0.312 0.146 0.813 0.000000 0.000000 0.000000 85 0.312 0.312-0.021 0.000000 0.000000 0.000000 86 0.312 0.312 0.146 0.000000 0.000000 0.000000 87 0.312 0.312 0.312 0.000000 0.000000 0.000000 88 0.312 0.312 0.479 0.000000 0.000000 0.000000 89 0.312 0.312 0.646 0.000000 0.000000 0.000000 90 0.312 0.312 0.813 0.000000 0.000000 0.000000 91 0.312 0.479-0.021 0.000000 0.000000 0.000000 92 0.312 0.479 0.146 0.000000 0.000000 0.000000 93 0.312 0.479 0.312 0.000000 0.000000 0.000000 94 0.312 0.479 0.479 0.000000 0.000000 0.000000 95 0.312 0.479 0.646 0.000000 0.000000 0.000000 96 0.312 0.479 0.813 0.000000 0.000000 0.000000 97 0.312 0.646-0.021 0.000000 0.000000 0.000000 98 0.312 0.646 0.146 0.000000 0.000000 0.000000 99 0.312 0.646 0.312 0.000000 0.000000 0.000000 100 0.312 0.646 0.479 0.000000 0.000000 0.000000 101 0.312 0.646 0.646 0.000000 0.000000 0.000000 102 0.312 0.646 0.813 0.000000 0.000000 0.000000 103 0.312 0.813-0.021 0.000000 0.000000 0.000000 104 0.312 0.813 0.146 0.000000 0.000000 0.000000 105 0.312 0.813 0.312 0.000000 0.000000 0.000000 106 0.312 0.813 0.479 0.000000 0.000000 0.000000 107 0.312 0.813 0.646 0.000000 0.000000 0.000000 108 0.312 0.813 0.813 0.000000 0.000000 0.000000 109 0.479-0.021-0.021 0.000000 0.000000 0.000000 110 0.479-0.021 0.146 0.000000 0.000000 0.000000 111 0.479-0.021 0.312 0.000000 0.000000 0.000000 112 0.479-0.021 0.479 0.000000 0.000000 0.000000 113 0.479-0.021 0.646 0.000000 0.000000 0.000000 114 0.479-0.021 0.813 0.000000 0.000000 0.000000 115 0.479 0.146-0.021 0.000000 0.000000 0.000000 116 0.479 0.146 0.146 0.000000 0.000000 0.000000 117 0.479 0.146 0.312 0.000000 0.000000 0.000000 118 0.479 0.146 0.479 0.000000 0.000000 0.000000 119 0.479 0.146 0.646 0.000000 0.000000 0.000000 120 0.479 0.146 0.813 0.000000 0.000000 0.000000 121 0.479 0.312-0.021 0.000000 0.000000 0.000000 122 0.479 0.312 0.146 0.000000 0.000000 0.000000 123 0.479 0.312 0.312 0.000000 0.000000 0.000000 124 0.479 0.312 0.479 0.000000 0.000000 0.000000 125 0.479 0.312 0.646 0.000000 0.000000 0.000000 126 0.479 0.312 0.813 0.000000 0.000000 0.000000 127 0.479 0.479-0.021 0.000000 0.000000 0.000000 128 0.479 0.479 0.146 0.000000 0.000000 0.000000 129 0.479 0.479 0.312 0.000000 0.000000 0.000000 130 0.479 0.479 0.479 0.000000 0.000000 0.000000 131 0.479 0.479 0.646 0.000000 0.000000 0.000000 132 0.479 0.479 0.813 0.000000 0.000000 0.000000 133 0.479 0.646-0.021 0.000000 0.000000 0.000000 134 0.479 0.646 0.146 0.000000 0.000000 0.000000 135 0.479 0.646 0.312 0.000000 0.000000 0.000000 136 0.479 0.646 0.479 0.000000 0.000000 0.000000 137 0.479 0.646 0.646 0.000000 0.000000 0.000000 138 0.479 0.646 0.813 0.000000 0.000000 0.000000 139 0.479 0.813-0.021 0.000000 0.000000 0.000000 140 0.479 0.813 0.146 0.000000 0.000000 0.000000 141 0.479 0.813 0.312 0.000000 0.000000 0.000000 142 0.479 0.813 0.479 0.000000 0.000000 0.000000 143 0.479 0.813 0.646 0.000000 0.000000 0.000000 144 0.479 0.813 0.813 0.000000 0.000000 0.000000 145 0.646-0.021-0.021 0.000000 0.000000 0.000000 146 0.646-0.021 0.146 0.000000 0.000000 0.000000 147 0.646-0.021 0.312 0.000000 0.000000 0.000000 148 0.646-0.021 0.479 0.000000 0.000000 0.000000 149 0.646-0.021 0.646 0.000000 0.000000 0.000000 150 0.646-0.021 0.813 0.000000 0.000000 0.000000 151 0.646 0.146-0.021 0.000000 0.000000 0.000000 152 0.646 0.146 0.146 0.000000 0.000000 0.000000 153 0.646 0.146 0.312 0.000000 0.000000 0.000000 154 0.646 0.146 0.479 0.000000 0.000000 0.000000 155 0.646 0.146 0.646 0.000000 0.000000 0.000000 156 0.646 0.146 0.813 0.000000 0.000000 0.000000 157 0.646 0.312-0.021 0.000000 0.000000 0.000000 158 0.646 0.312 0.146 0.000000 0.000000 0.000000 159 0.646 0.312 0.312 0.000000 0.000000 0.000000 160 0.646 0.312 0.479 0.000000 0.000000 0.000000 161 0.646 0.312 0.646 0.000000 0.000000 0.000000 162 0.646 0.312 0.813 0.000000 0.000000 0.000000 163 0.646 0.479-0.021 0.000000 0.000000 0.000000 164 0.646 0.479 0.146 0.000000 0.000000 0.000000 165 0.646 0.479 0.312 0.000000 0.000000 0.000000 166 0.646 0.479 0.479 0.000000 0.000000 0.000000 167 0.646 0.479 0.646 0.000000 0.000000 0.000000 168 0.646 0.479 0.813 0.000000 0.000000 0.000000 169 0.646 0.646-0.021 0.000000 0.000000 0.000000 170 0.646 0.646 0.146 0.000000 0.000000 0.000000 171 0.646 0.646 0.312 0.000000 0.000000 0.000000 172 0.646 0.646 0.479 0.000000 0.000000 0.000000 173 0.646 0.646 0.646 0.000000 0.000000 0.000000 174 0.646 0.646 0.813 0.000000 0.000000 0.000000 175 0.646 0.813-0.021 0.000000 0.000000 0.000000 176 0.646 0.813 0.146 0.000000 0.000000 0.000000 177 0.646 0.813 0.312 0.000000 0.000000 0.000000 178 0.646 0.813 0.479 0.000000 0.000000 0.000000 179 0.646 0.813 0.646 0.000000 0.000000 0.000000 180 0.646 0.813 0.813 0.000000 0.000000 0.000000 181 0.813-0.021-0.021 0.000000 0.000000 0.000000 182 0.813-0.021 0.146 0.000000 0.000000 0.000000 183 0.813-0.021 0.312 0.000000 0.000000 0.000000 184 0.813-0.021 0.479 0.000000 0.000000 0.000000 185 0.813-0.021 0.646 0.000000 0.000000 0.000000 186 0.813-0.021 0.813 0.000000 0.000000 0.000000 187 0.813 0.146-0.021 0.000000 0.000000 0.000000 188 0.813 0.146 0.146 0.000000 0.000000 0.000000 189 0.813 0.146 0.312 0.000000 0.000000 0.000000 190 0.813 0.146 0.479 0.000000 0.000000 0.000000 191 0.813 0.146 0.646 0.000000 0.000000 0.000000 192 0.813 0.146 0.813 0.000000 0.000000 0.000000 193 0.813 0.312-0.021 0.000000 0.000000 0.000000 194 0.813 0.312 0.146 0.000000 0.000000 0.000000 195 0.813 0.312 0.312 0.000000 0.000000 0.000000 196 0.813 0.312 0.479 0.000000 0.000000 0.000000 197 0.813 0.312 0.646 0.000000 0.000000 0.000000 198 0.813 0.312 0.813 0.000000 0.000000 0.000000 199 0.813 0.479-0.021 0.000000 0.000000 0.000000 200 0.813 0.479 0.146 0.000000 0.000000 0.000000 201 0.813 0.479 0.312 0.000000 0.000000 0.000000 202 0.813 0.479 0.479 0.000000 0.000000 0.000000 203 0.813 0.479 0.646 0.000000 0.000000 0.000000 204 0.813 0.479 0.813 0.000000 0.000000 0.000000 205 0.813 0.646-0.021 0.000000 0.000000 0.000000 206 0.813 0.646 0.146 0.000000 0.000000 0.000000 207 0.813 0.646 0.312 0.000000 0.000000 0.000000 208 0.813 0.646 0.479 0.000000 0.000000 0.000000 209 0.813 0.646 0.646 0.000000 0.000000 0.000000 210 0.813 0.646 0.813 0.000000 0.000000 0.000000 211 0.813 0.813-0.021 0.000000 0.000000 0.000000 212 0.813 0.813 0.146 0.000000 0.000000 0.000000 213 0.813 0.813 0.312 0.000000 0.000000 0.000000 214 0.813 0.813 0.479 0.000000 0.000000 0.000000 215 0.813 0.813 0.646 0.000000 0.000000 0.000000 216 0.813 0.813 0.813 0.000000 0.000000 0.000000 217 0.021 0.021 0.021 0.000000 0.000000 0.000000 218 0.021 0.021 0.188 0.000000 0.000000 0.000000 219 0.021 0.021 0.354 0.000000 0.000000 0.000000 220 0.021 0.021 0.521 0.000000 0.000000 0.000000 221 0.021 0.021 0.687 0.000000 0.000000 0.000000 222 0.021 0.021 0.854 0.000000 0.000000 0.000000 223 0.021 0.188 0.021 0.000000 0.000000 0.000000 224 0.021 0.188 0.188 0.000000 0.000000 0.000000 225 0.021 0.188 0.354 0.000000 0.000000 0.000000 226 0.021 0.188 0.521 0.000000 0.000000 0.000000 227 0.021 0.188 0.687 0.000000 0.000000 0.000000 228 0.021 0.188 0.854 0.000000 0.000000 0.000000 229 0.021 0.354 0.021 0.000000 0.000000 0.000000 230 0.021 0.354 0.188 0.000000 0.000000 0.000000 231 0.021 0.354 0.354 0.000000 0.000000 0.000000 232 0.021 0.354 0.521 0.000000 0.000000 0.000000 233 0.021 0.354 0.687 0.000000 0.000000 0.000000 234 0.021 0.354 0.854 0.000000 0.000000 0.000000 235 0.021 0.521 0.021 0.000000 0.000000 0.000000 236 0.021 0.521 0.188 0.000000 0.000000 0.000000 237 0.021 0.521 0.354 0.000000 0.000000 0.000000 238 0.021 0.521 0.521 0.000000 0.000000 0.000000 239 0.021 0.521 0.687 0.000000 0.000000 0.000000 240 0.021 0.521 0.854 0.000000 0.000000 0.000000 241 0.021 0.687 0.021 0.000000 0.000000 0.000000 242 0.021 0.687 0.188 0.000000 0.000000 0.000000 243 0.021 0.687 0.354 0.000000 0.000000 0.000000 244 0.021 0.687 0.521 0.000000 0.000000 0.000000 245 0.021 0.687 0.687 0.000000 0.000000 0.000000 246 0.021 0.687 0.854 0.000000 0.000000 0.000000 247 0.021 0.854 0.021 0.000000 0.000000 0.000000 248 0.021 0.854 0.188 0.000000 0.000000 0.000000 249 0.021 0.854 0.354 0.000000 0.000000 0.000000 250 0.021 0.854 0.521 0.000000 0.000000 0.000000 251 0.021 0.854 0.687 0.000000 0.000000 0.000000 252 0.021 0.854 0.854 0.000000 0.000000 0.000000 253 0.188 0.021 0.021 0.000000 0.000000 0.000000 254 0.188 0.021 0.188 0.000000 0.000000 0.000000 255 0.188 0.021 0.354 0.000000 0.000000 0.000000 256 0.188 0.021 0.521 0.000000 0.000000 0.000000 257 0.188 0.021 0.687 0.000000 0.000000 0.000000 258 0.188 0.021 0.854 0.000000 0.000000 0.000000 259 0.188 0.188 0.021 0.000000 0.000000 0.000000 260 0.188 0.188 0.188 0.000000 0.000000 0.000000 261 0.188 0.188 0.354 0.000000 0.000000 0.000000 262 0.188 0.188 0.521 0.000000 0.000000 0.000000 263 0.188 0.188 0.687 0.000000 0.000000 0.000000 264 0.188 0.188 0.854 0.000000 0.000000 0.000000 265 0.188 0.354 0.021 0.000000 0.000000 0.000000 266 0.188 0.354 0.188 0.000000 0.000000 0.000000 267 0.188 0.354 0.354 0.000000 0.000000 0.000000 268 0.188 0.354 0.521 0.000000 0.000000 0.000000 269 0.188 0.354 0.687 0.000000 0.000000 0.000000 270 0.188 0.354 0.854 0.000000 0.000000 0.000000 271 0.188 0.521 0.021 0.000000 0.000000 0.000000 272 0.188 0.521 0.188 0.000000 0.000000 0.000000 273 0.188 0.521 0.354 0.000000 0.000000 0.000000 274 0.188 0.521 0.521 0.000000 0.000000 0.000000 275 0.188 0.521 0.687 0.000000 0.000000 0.000000 276 0.188 0.521 0.854 0.000000 0.000000 0.000000 277 0.188 0.687 0.021 0.000000 0.000000 0.000000 278 0.188 0.687 0.188 0.000000 0.000000 0.000000 279 0.188 0.687 0.354 0.000000 0.000000 0.000000 280 0.188 0.687 0.521 0.000000 0.000000 0.000000 281 0.188 0.687 0.687 0.000000 0.000000 0.000000 282 0.188 0.687 0.854 0.000000 0.000000 0.000000 283 0.188 0.854 0.021 0.000000 0.000000 0.000000 284 0.188 0.854 0.188 0.000000 0.000000 0.000000 285 0.188 0.854 0.354 0.000000 0.000000 0.000000 286 0.188 0.854 0.521 0.000000 0.000000 0.000000 287 0.188 0.854 0.687 0.000000 0.000000 0.000000 288 0.188 0.854 0.854 0.000000 0.000000 0.000000 289 0.354 0.021 0.021 0.000000 0.000000 0.000000 290 0.354 0.021 0.188 0.000000 0.000000 0.000000 291 0.354 0.021 0.354 0.000000 0.000000 0.000000 292 0.354 0.021 0.521 0.000000 0.000000 0.000000 293 0.354 0.021 0.687 0.000000 0.000000 0.000000 294 0.354 0.021 0.854 0.000000 0.000000 0.000000 295 0.354 0.188 0.021 0.000000 0.000000 0.000000 296 0.354 0.188 0.188 0.000000 0.000000 0.000000 297 0.354 0.188 0.354 0.000000 0.000000 0.000000 298 0.354 0.188 0.521 0.000000 0.000000 0.000000 299 0.354 0.188 0.687 0.000000 0.000000 0.000000 300 0.354 0.188 0.854 0.000000 0.000000 0.000000 301 0.354 0.354 0.021 0.000000 0.000000 0.000000 302 0.354 0.354 0.188 0.000000 0.000000 0.000000 303 0.354 0.354 0.354 0.000000 0.000000 0.000000 304 0.354 0.354 0.521 0.000000 0.000000 0.000000 305 0.354 0.354 0.687 0.000000 0.000000 0.000000 306 0.354 0.354 0.854 0.000000 0.000000 0.000000 307 0.354 0.521 0.021 0.000000 0.000000 0.000000 308 0.354 0.521 0.188 0.000000 0.000000 0.000000 309 0.354 0.521 0.354 0.000000 0.000000 0.000000 310 0.354 0.521 0.521 0.000000 0.000000 0.000000 311 0.354 0.521 0.687 0.000000 0.000000 0.000000 312 0.354 0.521 0.854 0.000000 0.000000 0.000000 313 0.354 0.687 0.021 0.000000 0.000000 0.000000 314 0.354 0.687 0.188 0.000000 0.000000 0.000000 315 0.354 0.687 0.354 0.000000 0.000000 0.000000 316 0.354 0.687 0.521 0.000000 0.000000 0.000000 317 0.354 0.687 0.687 0.000000 0.000000 0.000000 318 0.354 0.687 0.854 0.000000 0.000000 0.000000 319 0.354 0.854 0.021 0.000000 0.000000 0.000000 320 0.354 0.854 0.188 0.000000 0.000000 0.000000 321 0.354 0.854 0.354 0.000000 0.000000 0.000000 322 0.354 0.854 0.521 0.000000 0.000000 0.000000 323 0.354 0.854 0.687 0.000000 0.000000 0.000000 324 0.354 0.854 0.854 0.000000 0.000000 0.000000 325 0.521 0.021 0.021 0.000000 0.000000 0.000000 326 0.521 0.021 0.188 0.000000 0.000000 0.000000 327 0.521 0.021 0.354 0.000000 0.000000 0.000000 328 0.521 0.021 0.521 0.000000 0.000000 0.000000 329 0.521 0.021 0.687 0.000000 0.000000 0.000000 330 0.521 0.021 0.854 0.000000 0.000000 0.000000 331 0.521 0.188 0.021 0.000000 0.000000 0.000000 332 0.521 0.188 0.188 0.000000 0.000000 0.000000 333 0.521 0.188 0.354 0.000000 0.000000 0.000000 334 0.521 0.188 0.521 0.000000 0.000000 0.000000 335 0.521 0.188 0.687 0.000000 0.000000 0.000000 336 0.521 0.188 0.854 0.000000 0.000000 0.000000 337 0.521 0.354 0.021 0.000000 0.000000 0.000000 338 0.521 0.354 0.188 0.000000 0.000000 0.000000 339 0.521 0.354 0.354 0.000000 0.000000 0.000000 340 0.521 0.354 0.521 0.000000 0.000000 0.000000 341 0.521 0.354 0.687 0.000000 0.000000 0.000000 342 0.521 0.354 0.854 0.000000 0.000000 0.000000 343 0.521 0.521 0.021 0.000000 0.000000 0.000000 344 0.521 0.521 0.188 0.000000 0.000000 0.000000 345 0.521 0.521 0.354 0.000000 0.000000 0.000000 346 0.521 0.521 0.521 0.000000 0.000000 0.000000 347 0.521 0.521 0.687 0.000000 0.000000 0.000000 348 0.521 0.521 0.854 0.000000 0.000000 0.000000 349 0.521 0.687 0.021 0.000000 0.000000 0.000000 350 0.521 0.687 0.188 0.000000 0.000000 0.000000 351 0.521 0.687 0.354 0.000000 0.000000 0.000000 352 0.521 0.687 0.521 0.000000 0.000000 0.000000 353 0.521 0.687 0.687 0.000000 0.000000 0.000000 354 0.521 0.687 0.854 0.000000 0.000000 0.000000 355 0.521 0.854 0.021 0.000000 0.000000 0.000000 356 0.521 0.854 0.188 0.000000 0.000000 0.000000 357 0.521 0.854 0.354 0.000000 0.000000 0.000000 358 0.521 0.854 0.521 0.000000 0.000000 0.000000 359 0.521 0.854 0.687 0.000000 0.000000 0.000000 360 0.521 0.854 0.854 0.000000 0.000000 0.000000 361 0.687 0.021 0.021 0.000000 0.000000 0.000000 362 0.687 0.021 0.188 0.000000 0.000000 0.000000 363 0.687 0.021 0.354 0.000000 0.000000 0.000000 364 0.687 0.021 0.521 0.000000 0.000000 0.000000 365 0.687 0.021 0.687 0.000000 0.000000 0.000000 366 0.687 0.021 0.854 0.000000 0.000000 0.000000 367 0.687 0.188 0.021 0.000000 0.000000 0.000000 368 0.687 0.188 0.188 0.000000 0.000000 0.000000 369 0.687 0.188 0.354 0.000000 0.000000 0.000000 370 0.687 0.188 0.521 0.000000 0.000000 0.000000 371 0.687 0.188 0.687 0.000000 0.000000 0.000000 372 0.687 0.188 0.854 0.000000 0.000000 0.000000 373 0.687 0.354 0.021 0.000000 0.000000 0.000000 374 0.687 0.354 0.188 0.000000 0.000000 0.000000 375 0.687 0.354 0.354 0.000000 0.000000 0.000000 376 0.687 0.354 0.521 0.000000 0.000000 0.000000 377 0.687 0.354 0.687 0.000000 0.000000 0.000000 378 0.687 0.354 0.854 0.000000 0.000000 0.000000 379 0.687 0.521 0.021 0.000000 0.000000 0.000000 380 0.687 0.521 0.188 0.000000 0.000000 0.000000 381 0.687 0.521 0.354 0.000000 0.000000 0.000000 382 0.687 0.521 0.521 0.000000 0.000000 0.000000 383 0.687 0.521 0.687 0.000000 0.000000 0.000000 384 0.687 0.521 0.854 0.000000 0.000000 0.000000 385 0.687 0.687 0.021 0.000000 0.000000 0.000000 386 0.687 0.687 0.188 0.000000 0.000000 0.000000 387 0.687 0.687 0.354 0.000000 0.000000 0.000000 388 0.687 0.687 0.521 0.000000 0.000000 0.000000 389 0.687 0.687 0.687 0.000000 0.000000 0.000000 390 0.687 0.687 0.854 0.000000 0.000000 0.000000 391 0.687 0.854 0.021 0.000000 0.000000 0.000000 392 0.687 0.854 0.188 0.000000 0.000000 0.000000 393 0.687 0.854 0.354 0.000000 0.000000 0.000000 394 0.687 0.854 0.521 0.000000 0.000000 0.000000 395 0.687 0.854 0.687 0.000000 0.000000 0.000000 396 0.687 0.854 0.854 0.000000 0.000000 0.000000 397 0.854 0.021 0.021 0.000000 0.000000 0.000000 398 0.854 0.021 0.188 0.000000 0.000000 0.000000 399 0.854 0.021 0.354 0.000000 0.000000 0.000000 400 0.854 0.021 0.521 0.000000 0.000000 0.000000 401 0.854 0.021 0.687 0.000000 0.000000 0.000000 402 0.854 0.021 0.854 0.000000 0.000000 0.000000 403 0.854 0.188 0.021 0.000000 0.000000 0.000000 404 0.854 0.188 0.188 0.000000 0.000000 0.000000 405 0.854 0.188 0.354 0.000000 0.000000 0.000000 406 0.854 0.188 0.521 0.000000 0.000000 0.000000 407 0.854 0.188 0.687 0.000000 0.000000 0.000000 408 0.854 0.188 0.854 0.000000 0.000000 0.000000 409 0.854 0.354 0.021 0.000000 0.000000 0.000000 410 0.854 0.354 0.188 0.000000 0.000000 0.000000 411 0.854 0.354 0.354 0.000000 0.000000 0.000000 412 0.854 0.354 0.521 0.000000 0.000000 0.000000 413 0.854 0.354 0.687 0.000000 0.000000 0.000000 414 0.854 0.354 0.854 0.000000 0.000000 0.000000 415 0.854 0.521 0.021 0.000000 0.000000 0.000000 416 0.854 0.521 0.188 0.000000 0.000000 0.000000 417 0.854 0.521 0.354 0.000000 0.000000 0.000000 418 0.854 0.521 0.521 0.000000 0.000000 0.000000 419 0.854 0.521 0.687 0.000000 0.000000 0.000000 420 0.854 0.521 0.854 0.000000 0.000000 0.000000 421 0.854 0.687 0.021 0.000000 0.000000 0.000000 422 0.854 0.687 0.188 0.000000 0.000000 0.000000 423 0.854 0.687 0.354 0.000000 0.000000 0.000000 424 0.854 0.687 0.521 0.000000 0.000000 0.000000 425 0.854 0.687 0.687 0.000000 0.000000 0.000000 426 0.854 0.687 0.854 0.000000 0.000000 0.000000 427 0.854 0.854 0.021 0.000000 0.000000 0.000000 428 0.854 0.854 0.188 0.000000 0.000000 0.000000 429 0.854 0.854 0.354 0.000000 0.000000 0.000000 430 0.854 0.854 0.521 0.000000 0.000000 0.000000 431 0.854 0.854 0.687 0.000000 0.000000 0.000000 432 0.854 0.854 0.854 0.000000 0.000000 0.000000 STRESS(CARTESIAN) : SIGMA * V (RY) -XX- -YY- -ZZ- -XY- -YZ- -ZX- ****************************** 0.000000 0.000000 0.000000 TIME FOR EWALD CALCULATION: 5.255 K POINT GENERATION: ------------------ 1 K POINTS GENERATED BY PROGRAM FROM PARAMETERS : N = 1 1 1 S = 0.00 0.00 0.00 NB = 864 I W RK RKCAR EKIN 1 1.0000000 0.0000 0.0000 0.0000 0.000 0.000 0.000 0.000 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION TIME FOR GSPACE SETUP: 21.440 1 0.0000 0.0000 0.0000 119317 SCREENING : ----------- MAX AND MIN OF CHARGE DENSITY 3741.8404 384.1867 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 TIME FOR VELECT: 0.534 ----------------- DIRECT MINIMIZATION OF ENERGY FUNCTIONAL ----------------- TIME FOR GSPACE SETUP: 0.143 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 126.328125 pot decl read_pseudo = 0.453857 pot_gspace = 15.007080 vout = 0.056732 k_gspace = 0.042862 wavefunction- all k = 6.232147 mixing in scfloop = 2.382751 real space NON-local = 0.227356 + start guess memory glist-to map vloc = 0.062500 dense ham = 0.062500 vnlsub map Vnon-loc = 6.750000 or + diagonalization memory wf copy in CG = 31.160736 occupied space in CG = 23.045685 Estimated total memory usage: 216.937 MBytes / proc START GUESS SIZE 941 PROCESSOR GRID 16 x 16 BLOCKSIZE 32 Eigenvalues from submatrix diagonalization: ------------------------------------------- -0.01890134684636 -0.01890134684636 -0.01890134684636 -0.01890134684636 -0.01890134684636 -0.01890134684636 -0.00000000142172 0.01183267403380 0.01183267403380 0.01183267403380 0.01183267403380 0.01183267403380 0.01183267403380 0.01183267403380 0.01183267403380 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.03889813300106 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.05381401996825 0.08881396521453 0.08881396521453 0.08881396521453 0.08881396521453 0.08881396521453 0.08881396521453 0.08957266617450 0.08957266617450 0.08957266617450 0.08957266617450 0.08957266617450 0.08957266617450 0.08957266617450 0.08957266617450 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.12550312810991 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14165004181746 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.14656597600952 0.16075813745037 0.16075813745037 0.16075813745037 0.16075813745037 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.19209671550043 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21319864531535 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.21494919222990 0.26588208540125 0.26588208540125 0.26588208540125 0.26588208540125 0.26588208540125 0.26588208540125 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.29593430974169 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.34829651309723 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.36720976186886 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512742698070 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.37512743367969 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.38025837199789 0.40487595924903 0.40487595924903 0.40487595924903 0.40487595924903 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.41683755755291 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.46085179278871 0.49646689300914 0.49646689300914 0.49646689300914 0.49646689300914 0.49646689300914 0.49646689300914 0.53830528246900 0.53830528246900 0.53830528246900 0.53830528246900 0.53830528246900 0.53830528246900 0.53830528246900 0.53830528246900 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.55683360719987 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.58220005459274 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.61399664937775 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.65335075140472 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66505659561831 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.66639311807385 0.68368991364001 0.68368991364001 0.68368991364001 0.68368991364001 0.68368991364001 0.68368991364001 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.68743181610978 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71028637622556 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71474117195271 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.71686534840867 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.72509341798191 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.75530619034813 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76651151272689 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.76992326210888 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.79758460305228 0.80270852082759 0.80270852082759 0.80270852082759 0.80270852082759 0.80270852082759 0.80270852082759 0.80270852082759 0.80270852082759 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.80794410408907 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.81252638162089 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.83483266279277 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.84939109158358 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.88048571916603 0.93102857696625 0.93102857696625 0.93102857696625 0.93102857696625 0.93102857696625 0.93102857696625 0.94072790580728 0.94072790580728 0.94072790580728 0.94072790580728 0.94072790580728 0.94072790580728 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.96853211613839 0.98674188373543 0.98674188373543 0.98674188373543 0.98674188373543 0.98674188373543 0.98674188373543 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.01553546139433 1.03401842055605 1.03401842055605 1.03401842055605 1.03401842055605 1.03401842055605 1.03401842055605 1.04761534312392 1.04761534312392 1.04761534312392 1.04761534312392 1.04761534312392 1.04761534312392 START GUESS SIZE 941 TOOK 4.12 SECONDS FOR DIAG, AND 13.39 TOTAL 337.136323928833008 CGEMIN TIME EIGENVALUES FROM SUBMATRIX DIAGONALIZATION: KPOINT: 1 -0.018901 -0.018901 -0.018901 -0.018901 -0.018901 -0.018901 0.000000 0.011833 0.011833 0.011833 0.011833 0.011833 0.011833 0.011833 0.011833 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.038898 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.053814 0.088814 0.088814 0.088814 0.088814 0.088814 0.088814 0.089573 0.089573 0.089573 0.089573 0.089573 0.089573 0.089573 0.089573 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.125503 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.141650 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.146566 0.160758 0.160758 0.160758 0.160758 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.192097 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.213199 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.214949 0.265882 0.265882 0.265882 0.265882 0.265882 0.265882 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.295934 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.348297 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.367210 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.375127 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.380258 0.404876 0.404876 0.404876 0.404876 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.416838 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.460852 0.496467 0.496467 0.496467 0.496467 0.496467 0.496467 0.538305 0.538305 0.538305 0.538305 0.538305 0.538305 0.538305 0.538305 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.556834 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.582200 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.613997 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.653351 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.665057 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.666393 0.683690 0.683690 0.683690 0.683690 0.683690 0.683690 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.687432 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.710286 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.714741 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.716865 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.725093 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.755306 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.766512 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.769923 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.797585 0.802709 0.802709 0.802709 0.802709 0.802709 0.802709 0.802709 0.802709 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.807944 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.812526 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.834833 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.849391 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.880486 0.931029 0.931029 0.931029 0.931029 0.931029 0.931029 0.940728 0.940728 0.940728 0.940728 0.940728 0.940728 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.986742 0.986742 0.986742 0.986742 0.986742 0.986742 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.034018 1.034018 1.034018 1.034018 1.034018 1.034018 1.047615 1.047615 344.855492711067200 CGEMIN TIME BEFORE ITERATION 1 TOTAL ENERGY = -3048.8154315155 1 TIME FOR ETOTAL: 0.006 iteration 1 total energy estimated error [Ryd]= 170.118 2 CGEMIN # H*Psi AFTER ITERATION 1 409.401642084121704 CGEMIN TIME BEFORE ITERATION 2 TOTAL ENERGY = -3330.1242782789 2 TIME FOR ETOTAL: 0.005 iteration 2 total energy estimated error [Ryd]= 54.1263 3 CGEMIN # H*Psi AFTER ITERATION 2 456.984399437904358 CGEMIN TIME BEFORE ITERATION 3 TOTAL ENERGY = -3393.6282718299 3 TIME FOR ETOTAL: 0.005 iteration 3 total energy estimated error [Ryd]= 9.31410 5 CGEMIN # H*Psi AFTER ITERATION 3 528.957386016845703 CGEMIN TIME BEFORE ITERATION 4 TOTAL ENERGY = -3408.2892948505 4 TIME FOR ETOTAL: 0.004 iteration 4 total energy estimated error [Ryd]= 2.56757 7 CGEMIN # H*Psi AFTER ITERATION 4 600.905814409255981 CGEMIN TIME BEFORE ITERATION 5 TOTAL ENERGY = -3411.1951991985 5 TIME FOR ETOTAL: 0.004 iteration 5 total energy estimated error [Ryd]= 2.49486 9 CGEMIN # H*Psi AFTER ITERATION 5 DOING OCC. SPACE DIAG in parallel OCC. SPACE SIZE 864 PROCESSOR GRID 16 x 16 BLOCKSIZE 54 TIME FOR MATRIX-MATRIX: 28.978437, MFLOPS= 1307.877956 MINIMIZATION TOOK 6 ITERATIONS AND 378.054 SECONDS vxc0= -0.687375166133710414 FINAL EIGENVALUES (WITHOUT VXC0): KPOINT: 1 -0.281437 -0.260131 -0.257654 -0.250913 -0.240084 -0.238645 -0.235566 -0.209684 -0.208918 -0.207960 -0.200008 -0.199752 -0.199317 -0.198588 -0.188176 -0.186548 -0.180897 -0.180325 -0.179755 -0.178026 -0.175290 -0.171267 -0.170838 -0.168657 -0.167388 -0.164955 -0.146896 -0.140459 -0.139672 -0.131543 -0.131039 -0.130709 -0.129972 -0.129590 -0.129348 -0.125188 -0.124483 -0.122940 -0.119969 -0.119655 -0.118163 -0.117594 -0.116827 -0.116049 -0.113986 -0.112714 -0.111774 -0.110481 -0.108929 -0.108633 -0.106977 -0.104524 -0.103594 -0.101857 -0.101722 -0.100962 -0.100235 -0.098516 -0.097472 -0.094068 -0.088471 -0.077448 -0.075618 -0.070431 -0.069570 -0.068003 -0.067520 -0.066638 -0.066149 -0.065050 -0.063228 -0.062329 -0.059950 -0.057882 -0.057438 -0.055484 -0.054493 -0.054343 -0.053164 -0.052971 -0.052260 -0.051211 -0.050763 -0.050255 -0.049431 -0.049127 -0.046987 -0.046052 -0.044767 -0.043302 -0.042927 -0.042132 -0.041870 -0.039534 -0.039286 -0.036522 -0.035862 -0.024007 -0.019592 -0.018562 -0.017602 -0.015730 -0.015636 -0.015269 -0.011429 -0.010313 -0.009721 -0.008684 -0.006949 -0.005247 -0.004406 -0.003887 -0.002892 -0.002029 -0.000099 0.000373 0.001218 0.001984 0.002650 0.003406 0.003765 0.004806 0.006183 0.007196 0.007253 0.008473 0.009156 0.010969 0.011136 0.012289 0.012640 0.013316 0.017491 0.017680 0.025631 0.025791 0.030708 0.030957 0.031768 0.032425 0.033516 0.041340 0.042494 0.043171 0.045684 0.046721 0.048277 0.048848 0.049514 0.049624 0.050666 0.052022 0.053686 0.054194 0.054643 0.055199 0.056755 0.057071 0.058868 0.061063 0.061639 0.062287 0.063962 0.067183 0.067587 0.071249 0.073741 0.075163 0.076835 0.076980 0.077309 0.078146 0.078719 0.079557 0.081023 0.082539 0.083237 0.085085 0.086513 0.086907 0.088379 0.089262 0.090477 0.093321 0.093887 0.096646 0.097277 0.099769 0.100195 0.101292 0.102075 0.104992 0.105340 0.106406 0.107091 0.108706 0.112233 0.113275 0.115600 0.116853 0.117356 0.118002 0.118653 0.120205 0.120793 0.121999 0.122839 0.123564 0.124768 0.125034 0.127027 0.127564 0.127752 0.129615 0.130032 0.130894 0.131009 0.131295 0.132853 0.134153 0.134874 0.136824 0.137134 0.138153 0.138474 0.139279 0.140241 0.143446 0.143753 0.143985 0.144430 0.144918 0.147022 0.147487 0.148983 0.150007 0.151412 0.154201 0.154301 0.155480 0.155858 0.156588 0.157248 0.159462 0.159936 0.160619 0.161163 0.164751 0.165165 0.166915 0.167719 0.168489 0.170025 0.170984 0.171381 0.172653 0.173606 0.174014 0.174841 0.176853 0.177198 0.177966 0.179349 0.180226 0.182003 0.182071 0.183067 0.184027 0.184964 0.188821 0.190185 0.190939 0.192938 0.193505 0.201978 0.202235 0.204388 0.205019 0.205323 0.206167 0.206664 0.207340 0.208771 0.209571 0.210016 0.210094 0.215665 0.216036 0.217108 0.217996 0.218589 0.219728 0.227971 0.228386 0.230900 0.231073 0.232632 0.237139 0.238536 0.239917 0.240961 0.243684 0.244789 0.245543 0.246663 0.247146 0.248025 0.250914 0.251348 0.251539 0.252782 0.253655 0.254680 0.256553 0.257621 0.258110 0.258530 0.260605 0.261054 0.263355 0.263586 0.268316 0.268924 0.271948 0.272094 0.272323 0.275152 0.275891 0.276897 0.277191 0.280936 0.283028 0.285561 0.286764 0.286883 0.287876 0.288803 0.289411 0.289586 0.290978 0.291054 0.292195 0.292627 0.293266 0.295111 0.295724 0.296295 0.297378 0.298403 0.299706 0.302019 0.302259 0.303132 0.303395 0.304836 0.305188 0.305881 0.306293 0.306409 0.307098 0.307639 0.313661 0.313732 0.314984 0.315404 0.316878 0.324895 0.324995 0.328458 0.329435 0.330040 0.330858 0.332086 0.332818 0.333988 0.334268 0.335911 0.335995 0.337051 0.337537 0.339162 0.339361 0.340308 0.340695 0.341742 0.341871 0.342305 0.342815 0.343575 0.344462 0.344975 0.346153 0.346750 0.347144 0.347468 0.348344 0.349662 0.351339 0.351477 0.351865 0.352904 0.353263 0.353410 0.353857 0.354036 0.355247 0.355658 0.356756 0.357109 0.357142 0.357592 0.358507 0.359109 0.359864 0.360042 0.361336 0.362074 0.362941 0.363312 0.364458 0.364793 0.366849 0.367401 0.368265 0.368739 0.369162 0.370446 0.371005 0.371412 0.373295 0.373954 0.374531 0.376069 0.379863 0.380450 0.380863 0.381967 0.382588 0.382930 0.383117 0.384066 0.384552 0.384857 0.385029 0.385726 0.386163 0.386589 0.386685 0.387258 0.387921 0.388249 0.388409 0.391596 0.392305 0.395248 0.395582 0.396019 0.397019 0.397211 0.397673 0.397760 0.398306 0.398870 0.403026 0.403272 0.404882 0.405274 0.405505 0.405794 0.406476 0.406880 0.407445 0.407737 0.409968 0.411391 0.411817 0.422537 0.423928 0.424361 0.426288 0.427114 0.427635 0.427873 0.428027 0.428241 0.428540 0.428991 0.429263 0.429517 0.429645 0.430057 0.430461 0.430833 0.431048 0.431466 0.432049 0.432524 0.432824 0.433065 0.433582 0.434028 0.434177 0.434596 0.435080 0.436503 0.436788 0.440063 0.440376 0.442171 0.442621 0.443504 0.444280 0.445320 0.445931 0.446803 0.447222 0.447936 0.448725 0.449640 0.450425 0.452329 0.452535 0.453034 0.454970 0.456126 0.456333 0.457114 0.457341 0.460358 0.460512 0.461921 0.462089 0.463317 0.464209 0.464985 0.465425 0.465771 0.466320 0.466577 0.467184 0.467404 0.469031 0.469241 0.470468 0.471685 0.471887 0.472709 0.474961 0.476237 0.477582 0.477866 0.478852 0.479245 0.479992 0.480322 0.481332 0.481585 0.482052 0.482717 0.483307 0.483734 0.484299 0.484389 0.484593 0.484692 0.485474 0.485596 0.486018 0.486725 0.487273 0.487628 0.488800 0.489297 0.492710 0.492961 0.494295 0.494365 0.494826 0.496285 0.496365 0.496574 0.496679 0.497398 0.497899 0.498196 0.498651 0.498806 0.499285 0.499526 0.499962 0.501541 0.504190 0.504960 0.505546 0.506559 0.508679 0.508931 0.510145 0.510409 0.510956 0.511483 0.512203 0.513917 0.514117 0.514523 0.515506 0.516258 0.518344 0.518621 0.519315 0.519546 0.520130 0.520281 0.521241 0.521514 0.522115 0.522995 0.524053 0.525092 0.525372 0.526353 0.527852 0.529499 0.530103 0.530461 0.531392 0.533948 0.534159 0.534446 0.535362 0.535808 0.535936 0.536559 0.536780 0.537073 0.538350 0.539871 0.540483 0.542012 0.543192 0.543888 0.545092 0.545637 0.546958 0.547518 0.547942 0.548576 0.548985 0.549408 0.550788 0.550879 0.551981 0.553804 0.554343 0.554912 0.555314 0.555876 0.557500 0.557550 0.557962 0.559778 0.559998 0.560640 0.560809 0.561255 0.562055 0.562505 0.563225 0.563415 0.563840 0.564132 0.564842 0.565527 0.565718 0.566896 0.567210 0.569195 0.569846 0.570374 0.570857 0.571130 0.571725 0.571962 0.572175 0.572770 0.573438 0.574360 0.574483 0.574788 0.575700 0.576680 0.577566 0.578123 0.579367 0.579700 0.580280 0.582224 0.586382 0.586651 0.587336 0.587601 0.588752 0.589011 0.589376 0.591411 0.593044 0.593899 0.595405 0.596291 0.596833 0.598848 0.601337 0.602516 0.603022 0.603373 0.603730 0.605560 0.605938 0.607459 0.607754 0.608165 0.608876 0.609832 0.610486 0.610930 0.611304 0.611695 0.612183 0.614473 0.615065 0.615907 0.616386 0.616634 0.617264 0.620383 0.620714 0.621821 0.622432 0.622750 0.623770 0.624488 0.625019 0.625927 0.626399 0.626869 0.628328 0.628569 0.629186 0.629970 0.630136 0.631310 0.631882 0.633543 0.634457 0.634823 0.635827 0.637008 0.637819 0.638505 0.639179 0.639950 0.640356 0.640958 0.641946 0.642091 0.646973 0.647832 0.649987 0.650447 0.651305 0.651580 0.652217 0.653377 0.658782 0.659717 0.660803 0.661132 0.661797 0.661994 0.662266 0.662945 0.665123 0.665629 0.667406 0.668146 0.670555 0.672274 0.672690 0.675317 0.675584 0.677902 0.678192 0.678292 0.678740 0.679584 0.679664 0.680342 0.681874 0.682064 0.682214 0.683011 0.683297 0.685243 0.686428 0.690524 0.690682 0.699119 0.701431 0.704034 0.705307 0.706389 0.706834 0.714170 0.714272 0.714520 0.714990 0.715137 0.722430 0.763263 0.765372 0.773939 0.780817 0.786810 0.787296 0.788507 0.790531 0.792835 0.794809 0.795190 0.797612 0.798772 0.800254 0.801787 0.803002 0.804196 0.805117 0.805444 0.807245 0.808562 0.809975 0.811660 0.813138 0.838758 0.839011 0.841963 0.842137 0.846009 0.846180 0.851795 0.853239 0.855472 0.856026 0.856068 0.856239 0.857074 0.869879 0.874756 0.875221 0.911164 0.911607 0.911846 0.912363 0.913011 0.918414 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 0 LARGEST POTENTIAL DIFFERENCE: 0.00000 WITH KINETIC ENERGY: 99.963579 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 592.6181948998 0.00000000 HXC CORRECTION = 237.8410169384 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 1313.3180448839 0.00000000 IONIC ENERGY = -858.7175339480 0.00000000 NONLOCAL ENERGY = -99.8233329745 0.00000000 HARTREE ENERGY = 196.4584826852 0.00000000 EXCHANGE CORRELATION = -1029.9083470016 0.00000000 ------------------------------------------------------- ALPHA TERM = 736.3144863596 0.00000000 EWALD TERM = -3668.9362286627 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -3411.2944286581 0.00000000 TOTAL ENERGY = -3411.2944286581 0.00000000 TIME FOR ETOTAL: 0.081 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds FFT time = 135.6933 NL time = 144.8936 occ space time = 16.8140 other cg time = 13.2252 other scf time = 29.3751 overlap cg time = 33.3067 mzgemm m*m*len = 28.9908 init diag = 14.3040 total = 416.6028 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 -1.269 -1.269 -1.269 -0.0042940489 -0.0042940489 -0.0042940489 2 3.806 -1.269 3.806 0.0161949860 -0.0114382795 0.0161949860 3 8.880 -1.269 8.880 0.0145342757 -0.0023698730 0.0145342757 4 13.954 -1.269 13.954 -0.0010439508 -0.0064364708 -0.0010439508 5 19.028 -1.269 19.028 -0.0042822718 0.0049427856 -0.0042822718 6 24.102 -1.269 24.102 -0.0211089901 0.0026447782 -0.0211089901 7 -1.269 3.806 3.806 -0.0114382795 0.0161949860 0.0161949860 8 3.806 3.806 8.880 0.0060566494 0.0060566494 0.0332618765 9 8.880 3.806 13.954 -0.0097833155 0.0021612165 0.0202133692 10 13.954 3.806 19.028 -0.0127991872 0.0120676779 0.0187852804 11 19.028 3.806 24.102 -0.0286192863 0.0095936980 0.0000758169 12 24.102 3.806 29.176 -0.0295809929 0.0214120846 -0.0023669169 13 -1.269 8.880 8.880 -0.0023698730 0.0145342757 0.0145342757 14 3.806 8.880 13.954 0.0021612165 -0.0097833155 0.0202133692 15 8.880 8.880 19.028 -0.0009433610 -0.0009433610 0.0194043979 16 13.954 8.880 24.102 -0.0171725648 -0.0046976211 0.0024226040 17 19.028 8.880 29.176 -0.0183636883 0.0087049038 -0.0008893143 18 24.102 8.880 34.251 -0.0182330385 0.0233588426 -0.0007640234 19 -1.269 13.954 13.954 -0.0064364708 -0.0010439508 -0.0010439508 20 3.806 13.954 19.028 0.0120676779 -0.0127991872 0.0187852804 21 8.880 13.954 24.102 -0.0046976211 -0.0171725648 0.0024226040 22 13.954 13.954 29.176 -0.0056232837 -0.0056232837 0.0005834807 23 19.028 13.954 34.251 -0.0039821884 0.0110196682 0.0008957539 24 24.102 13.954 39.325 -0.0089056291 0.0228309582 -0.0040656529 25 -1.269 19.028 19.028 0.0049427856 -0.0042822718 -0.0042822718 26 3.806 19.028 24.102 0.0095936980 -0.0286192863 0.0000758169 27 8.880 19.028 29.176 0.0087049038 -0.0183636883 -0.0008893143 28 13.954 19.028 34.251 0.0110196682 -0.0039821884 0.0008957539 29 19.028 19.028 39.325 0.0079984280 0.0079984280 -0.0048897136 30 24.102 19.028 44.399 -0.0108587976 0.0052211988 -0.0223109571 31 -1.269 24.102 24.102 0.0026447782 -0.0211089901 -0.0211089901 32 3.806 24.102 29.176 0.0214120846 -0.0295809929 -0.0023669169 33 8.880 24.102 34.251 0.0233588426 -0.0182330385 -0.0007640234 34 13.954 24.102 39.325 0.0228309582 -0.0089056291 -0.0040656529 35 19.028 24.102 44.399 0.0052211988 -0.0108587976 -0.0223109571 36 24.102 24.102 49.473 0.0000668067 0.0000668067 -0.0249181288 37 3.806 3.806 -1.269 0.0161949860 0.0161949860 -0.0114382795 38 8.880 3.806 3.806 0.0332618765 0.0060566494 0.0060566494 39 13.954 3.806 8.880 0.0202133692 0.0021612165 -0.0097833155 40 19.028 3.806 13.954 0.0187852804 0.0120676779 -0.0127991872 41 24.102 3.806 19.028 0.0000758169 0.0095936980 -0.0286192863 42 29.176 3.806 24.102 -0.0023669169 0.0214120846 -0.0295809929 43 3.806 8.880 3.806 0.0060566494 0.0332618765 0.0060566494 44 8.880 8.880 8.880 0.0103511157 0.0103511157 0.0103511157 45 13.954 8.880 13.954 0.0085239178 0.0194671590 0.0085239178 46 19.028 8.880 19.028 -0.0062095048 0.0160257471 -0.0062095048 47 24.102 8.880 24.102 -0.0092110305 0.0282473493 -0.0092110305 48 29.176 8.880 29.176 -0.0095111475 0.0417573198 -0.0095111475 49 3.806 13.954 8.880 0.0021612165 0.0202133692 -0.0097833155 50 8.880 13.954 13.954 0.0194671590 0.0085239178 0.0085239178 51 13.954 13.954 19.028 0.0043143861 0.0043143861 -0.0054413849 52 19.028 13.954 24.102 0.0046380789 0.0156998212 -0.0074531805 53 24.102 13.954 29.176 0.0037802945 0.0330932608 -0.0077306265 54 29.176 13.954 34.251 -0.0007506225 0.0445411216 -0.0117259227 55 3.806 19.028 13.954 0.0120676779 0.0187852804 -0.0127991872 56 8.880 19.028 19.028 0.0160257471 -0.0062095048 -0.0062095048 57 13.954 19.028 24.102 0.0156998212 0.0046380789 -0.0074531805 58 19.028 19.028 29.176 0.0202575810 0.0202575810 -0.0063989534 59 24.102 19.028 34.251 0.0156578935 0.0340524013 -0.0121610314 60 29.176 19.028 39.325 -0.0037530663 0.0303791726 -0.0309337972 61 3.806 24.102 19.028 0.0095936980 0.0000758169 -0.0286192863 62 8.880 24.102 24.102 0.0282473493 -0.0092110305 -0.0092110305 63 13.954 24.102 29.176 0.0330932608 0.0037802945 -0.0077306265 64 19.028 24.102 34.251 0.0340524013 0.0156578935 -0.0121610314 65 24.102 24.102 39.325 0.0141137075 0.0141137075 -0.0330628398 66 29.176 24.102 44.399 0.0074850681 0.0234584755 -0.0358006705 67 3.806 29.176 24.102 0.0214120846 -0.0023669169 -0.0295809929 68 8.880 29.176 29.176 0.0417573198 -0.0095111475 -0.0095111475 69 13.954 29.176 34.251 0.0445411216 -0.0007506225 -0.0117259227 70 19.028 29.176 39.325 0.0303791726 -0.0037530663 -0.0309337972 71 24.102 29.176 44.399 0.0234584755 0.0074850681 -0.0358006705 72 29.176 29.176 49.473 0.0045669471 0.0045669471 -0.0485625904 73 8.880 8.880 -1.269 0.0145342757 0.0145342757 -0.0023698730 74 13.954 8.880 3.806 0.0202133692 -0.0097833155 0.0021612165 75 19.028 8.880 8.880 0.0194043979 -0.0009433610 -0.0009433610 76 24.102 8.880 13.954 0.0024226040 -0.0046976211 -0.0171725648 77 29.176 8.880 19.028 -0.0008893143 0.0087049038 -0.0183636883 78 34.251 8.880 24.102 -0.0007640234 0.0233588426 -0.0182330385 79 8.880 13.954 3.806 -0.0097833155 0.0202133692 0.0021612165 80 13.954 13.954 8.880 0.0085239178 0.0085239178 0.0194671590 81 19.028 13.954 13.954 -0.0054413849 0.0043143861 0.0043143861 82 24.102 13.954 19.028 -0.0074531805 0.0156998212 0.0046380789 83 29.176 13.954 24.102 -0.0077306265 0.0330932608 0.0037802945 84 34.251 13.954 29.176 -0.0117259227 0.0445411216 -0.0007506225 85 8.880 19.028 8.880 -0.0009433610 0.0194043979 -0.0009433610 86 13.954 19.028 13.954 0.0043143861 -0.0054413849 0.0043143861 87 19.028 19.028 19.028 0.0050933505 0.0050933505 0.0050933505 88 24.102 19.028 24.102 0.0074946990 0.0212616588 0.0074946990 89 29.176 19.028 29.176 0.0017232689 0.0368924812 0.0017232689 90 34.251 19.028 34.251 -0.0176823435 0.0324885600 -0.0176823435 91 8.880 24.102 13.954 -0.0046976211 0.0024226040 -0.0171725648 92 13.954 24.102 19.028 0.0156998212 -0.0074531805 0.0046380789 93 19.028 24.102 24.102 0.0212616588 0.0074946990 0.0074946990 94 24.102 24.102 29.176 0.0208009165 0.0208009165 0.0038350604 95 29.176 24.102 34.251 -0.0012100842 0.0198017300 -0.0189822014 96 34.251 24.102 39.325 -0.0080720749 0.0282897656 -0.0235956885 97 8.880 29.176 19.028 0.0087049038 -0.0008893143 -0.0183636883 98 13.954 29.176 24.102 0.0330932608 -0.0077306265 0.0037802945 99 19.028 29.176 29.176 0.0368924812 0.0017232689 0.0017232689 100 24.102 29.176 34.251 0.0198017300 -0.0012100842 -0.0189822014 101 29.176 29.176 39.325 0.0105119759 0.0105119759 -0.0270004232 102 34.251 29.176 44.399 -0.0088822445 0.0070408385 -0.0412793576 103 8.880 34.251 24.102 0.0233588426 -0.0007640234 -0.0182330385 104 13.954 34.251 29.176 0.0445411216 -0.0117259227 -0.0007506225 105 19.028 34.251 34.251 0.0324885600 -0.0176823435 -0.0176823435 106 24.102 34.251 39.325 0.0282897656 -0.0080720749 -0.0235956885 107 29.176 34.251 44.399 0.0070408385 -0.0088822445 -0.0412793576 108 34.251 34.251 49.473 0.0044580384 0.0044580384 -0.0386361161 109 13.954 13.954 -1.269 -0.0010439508 -0.0010439508 -0.0064364708 110 19.028 13.954 3.806 0.0187852804 -0.0127991872 0.0120676779 111 24.102 13.954 8.880 0.0024226040 -0.0171725648 -0.0046976211 112 29.176 13.954 13.954 0.0005834807 -0.0056232837 -0.0056232837 113 34.251 13.954 19.028 0.0008957539 0.0110196682 -0.0039821884 114 39.325 13.954 24.102 -0.0040656529 0.0228309582 -0.0089056291 115 13.954 19.028 3.806 -0.0127991872 0.0187852804 0.0120676779 116 19.028 19.028 8.880 -0.0062095048 -0.0062095048 0.0160257471 117 24.102 19.028 13.954 -0.0074531805 0.0046380789 0.0156998212 118 29.176 19.028 19.028 -0.0063989534 0.0202575810 0.0202575810 119 34.251 19.028 24.102 -0.0121610314 0.0340524013 0.0156578935 120 39.325 19.028 29.176 -0.0309337972 0.0303791726 -0.0037530663 121 13.954 24.102 8.880 -0.0171725648 0.0024226040 -0.0046976211 122 19.028 24.102 13.954 0.0046380789 -0.0074531805 0.0156998212 123 24.102 24.102 19.028 0.0074946990 0.0074946990 0.0212616588 124 29.176 24.102 24.102 0.0038350604 0.0208009165 0.0208009165 125 34.251 24.102 29.176 -0.0189822014 0.0198017300 -0.0012100842 126 39.325 24.102 34.251 -0.0235956885 0.0282897656 -0.0080720749 127 13.954 29.176 13.954 -0.0056232837 0.0005834807 -0.0056232837 128 19.028 29.176 19.028 0.0202575810 -0.0063989534 0.0202575810 129 24.102 29.176 24.102 0.0208009165 0.0038350604 0.0208009165 130 29.176 29.176 29.176 0.0008093551 0.0008093551 0.0008093551 131 34.251 29.176 34.251 -0.0092795807 0.0125314152 -0.0092795807 132 39.325 29.176 39.325 -0.0269649883 0.0086687044 -0.0269649883 133 13.954 34.251 19.028 0.0110196682 0.0008957539 -0.0039821884 134 19.028 34.251 24.102 0.0340524013 -0.0121610314 0.0156578935 135 24.102 34.251 29.176 0.0198017300 -0.0189822014 -0.0012100842 136 29.176 34.251 34.251 0.0125314152 -0.0092795807 -0.0092795807 137 34.251 34.251 39.325 -0.0098703695 -0.0098703695 -0.0296390304 138 39.325 34.251 44.399 -0.0112733606 0.0051947836 -0.0278084943 139 13.954 39.325 24.102 0.0228309582 -0.0040656529 -0.0089056291 140 19.028 39.325 29.176 0.0303791726 -0.0309337972 -0.0037530663 141 24.102 39.325 34.251 0.0282897656 -0.0235956885 -0.0080720749 142 29.176 39.325 39.325 0.0086687044 -0.0269649883 -0.0269649883 143 34.251 39.325 44.399 0.0051947836 -0.0112733606 -0.0278084943 144 39.325 39.325 49.473 0.0054401406 0.0054401406 -0.0252992719 145 19.028 19.028 -1.269 -0.0042822718 -0.0042822718 0.0049427856 146 24.102 19.028 3.806 0.0000758169 -0.0286192863 0.0095936980 147 29.176 19.028 8.880 -0.0008893143 -0.0183636883 0.0087049038 148 34.251 19.028 13.954 0.0008957539 -0.0039821884 0.0110196682 149 39.325 19.028 19.028 -0.0048897136 0.0079984280 0.0079984280 150 44.399 19.028 24.102 -0.0223109571 0.0052211988 -0.0108587976 151 19.028 24.102 3.806 -0.0286192863 0.0000758169 0.0095936980 152 24.102 24.102 8.880 -0.0092110305 -0.0092110305 0.0282473493 153 29.176 24.102 13.954 -0.0077306265 0.0037802945 0.0330932608 154 34.251 24.102 19.028 -0.0121610314 0.0156578935 0.0340524013 155 39.325 24.102 24.102 -0.0330628398 0.0141137075 0.0141137075 156 44.399 24.102 29.176 -0.0358006705 0.0234584755 0.0074850681 157 19.028 29.176 8.880 -0.0183636883 -0.0008893143 0.0087049038 158 24.102 29.176 13.954 0.0037802945 -0.0077306265 0.0330932608 159 29.176 29.176 19.028 0.0017232689 0.0017232689 0.0368924812 160 34.251 29.176 24.102 -0.0189822014 -0.0012100842 0.0198017300 161 39.325 29.176 29.176 -0.0270004232 0.0105119759 0.0105119759 162 44.399 29.176 34.251 -0.0412793576 0.0070408385 -0.0088822445 163 19.028 34.251 13.954 -0.0039821884 0.0008957539 0.0110196682 164 24.102 34.251 19.028 0.0156578935 -0.0121610314 0.0340524013 165 29.176 34.251 24.102 -0.0012100842 -0.0189822014 0.0198017300 166 34.251 34.251 29.176 -0.0092795807 -0.0092795807 0.0125314152 167 39.325 34.251 34.251 -0.0296390304 -0.0098703695 -0.0098703695 168 44.399 34.251 39.325 -0.0278084943 0.0051947836 -0.0112733606 169 19.028 39.325 19.028 0.0079984280 -0.0048897136 0.0079984280 170 24.102 39.325 24.102 0.0141137075 -0.0330628398 0.0141137075 171 29.176 39.325 29.176 0.0105119759 -0.0270004232 0.0105119759 172 34.251 39.325 34.251 -0.0098703695 -0.0296390304 -0.0098703695 173 39.325 39.325 39.325 -0.0125064038 -0.0125064038 -0.0125064038 174 44.399 39.325 44.399 -0.0102473381 0.0045552602 -0.0102473381 175 19.028 44.399 24.102 0.0052211988 -0.0223109571 -0.0108587976 176 24.102 44.399 29.176 0.0234584755 -0.0358006705 0.0074850681 177 29.176 44.399 34.251 0.0070408385 -0.0412793576 -0.0088822445 178 34.251 44.399 39.325 0.0051947836 -0.0278084943 -0.0112733606 179 39.325 44.399 44.399 0.0045552602 -0.0102473381 -0.0102473381 180 44.399 44.399 49.473 0.0011556949 0.0011556949 -0.0128495789 181 24.102 24.102 -1.269 -0.0211089901 -0.0211089901 0.0026447782 182 29.176 24.102 3.806 -0.0023669169 -0.0295809929 0.0214120846 183 34.251 24.102 8.880 -0.0007640234 -0.0182330385 0.0233588426 184 39.325 24.102 13.954 -0.0040656529 -0.0089056291 0.0228309582 185 44.399 24.102 19.028 -0.0223109571 -0.0108587976 0.0052211988 186 49.473 24.102 24.102 -0.0249181288 0.0000668067 0.0000668067 187 24.102 29.176 3.806 -0.0295809929 -0.0023669169 0.0214120846 188 29.176 29.176 8.880 -0.0095111475 -0.0095111475 0.0417573198 189 34.251 29.176 13.954 -0.0117259227 -0.0007506225 0.0445411216 190 39.325 29.176 19.028 -0.0309337972 -0.0037530663 0.0303791726 191 44.399 29.176 24.102 -0.0358006705 0.0074850681 0.0234584755 192 49.473 29.176 29.176 -0.0485625904 0.0045669471 0.0045669471 193 24.102 34.251 8.880 -0.0182330385 -0.0007640234 0.0233588426 194 29.176 34.251 13.954 -0.0007506225 -0.0117259227 0.0445411216 195 34.251 34.251 19.028 -0.0176823435 -0.0176823435 0.0324885600 196 39.325 34.251 24.102 -0.0235956885 -0.0080720749 0.0282897656 197 44.399 34.251 29.176 -0.0412793576 -0.0088822445 0.0070408385 198 49.473 34.251 34.251 -0.0386361161 0.0044580384 0.0044580384 199 24.102 39.325 13.954 -0.0089056291 -0.0040656529 0.0228309582 200 29.176 39.325 19.028 -0.0037530663 -0.0309337972 0.0303791726 201 34.251 39.325 24.102 -0.0080720749 -0.0235956885 0.0282897656 202 39.325 39.325 29.176 -0.0269649883 -0.0269649883 0.0086687044 203 44.399 39.325 34.251 -0.0278084943 -0.0112733606 0.0051947836 204 49.473 39.325 39.325 -0.0252992719 0.0054401406 0.0054401406 205 24.102 44.399 19.028 -0.0108587976 -0.0223109571 0.0052211988 206 29.176 44.399 24.102 0.0074850681 -0.0358006705 0.0234584755 207 34.251 44.399 29.176 -0.0088822445 -0.0412793576 0.0070408385 208 39.325 44.399 34.251 -0.0112733606 -0.0278084943 0.0051947836 209 44.399 44.399 39.325 -0.0102473381 -0.0102473381 0.0045552602 210 49.473 44.399 44.399 -0.0128495789 0.0011556949 0.0011556949 211 24.102 49.473 24.102 0.0000668067 -0.0249181288 0.0000668067 212 29.176 49.473 29.176 0.0045669471 -0.0485625904 0.0045669471 213 34.251 49.473 34.251 0.0044580384 -0.0386361161 0.0044580384 214 39.325 49.473 39.325 0.0054401406 -0.0252992719 0.0054401406 215 44.399 49.473 44.399 0.0011556949 -0.0128495789 0.0011556949 216 49.473 49.473 49.473 -0.0156876277 -0.0156876277 -0.0156876277 217 1.269 1.269 1.269 0.0042940489 0.0042940489 0.0042940489 218 6.343 1.269 6.343 0.0211089901 -0.0026447782 0.0211089901 219 11.417 1.269 11.417 0.0042822718 -0.0049427856 0.0042822718 220 16.491 1.269 16.491 0.0010439508 0.0064364708 0.0010439508 221 21.565 1.269 21.565 -0.0145342757 0.0023698730 -0.0145342757 222 26.639 1.269 26.639 -0.0161949860 0.0114382795 -0.0161949860 223 1.269 6.343 6.343 -0.0026447782 0.0211089901 0.0211089901 224 6.343 6.343 11.417 -0.0000668067 -0.0000668067 0.0249181288 225 11.417 6.343 16.491 -0.0052211988 0.0108587976 0.0223109571 226 16.491 6.343 21.565 -0.0228309582 0.0089056291 0.0040656529 227 21.565 6.343 26.639 -0.0233588426 0.0182330385 0.0007640234 228 26.639 6.343 31.714 -0.0214120846 0.0295809929 0.0023669169 229 1.269 11.417 11.417 -0.0049427856 0.0042822718 0.0042822718 230 6.343 11.417 16.491 0.0108587976 -0.0052211988 0.0223109571 231 11.417 11.417 21.565 -0.0079984280 -0.0079984280 0.0048897136 232 16.491 11.417 26.639 -0.0110196682 0.0039821884 -0.0008957539 233 21.565 11.417 31.714 -0.0087049038 0.0183636883 0.0008893143 234 26.639 11.417 36.788 -0.0095936980 0.0286192863 -0.0000758169 235 1.269 16.491 16.491 0.0064364708 0.0010439508 0.0010439508 236 6.343 16.491 21.565 0.0089056291 -0.0228309582 0.0040656529 237 11.417 16.491 26.639 0.0039821884 -0.0110196682 -0.0008957539 238 16.491 16.491 31.714 0.0056232837 0.0056232837 -0.0005834807 239 21.565 16.491 36.788 0.0046976211 0.0171725648 -0.0024226040 240 26.639 16.491 41.862 -0.0120676779 0.0127991872 -0.0187852804 241 1.269 21.565 21.565 0.0023698730 -0.0145342757 -0.0145342757 242 6.343 21.565 26.639 0.0182330385 -0.0233588426 0.0007640234 243 11.417 21.565 31.714 0.0183636883 -0.0087049038 0.0008893143 244 16.491 21.565 36.788 0.0171725648 0.0046976211 -0.0024226040 245 21.565 21.565 41.862 0.0009433610 0.0009433610 -0.0194043979 246 26.639 21.565 46.936 -0.0021612165 0.0097833155 -0.0202133692 247 1.269 26.639 26.639 0.0114382795 -0.0161949860 -0.0161949860 248 6.343 26.639 31.714 0.0295809929 -0.0214120846 0.0023669169 249 11.417 26.639 36.788 0.0286192863 -0.0095936980 -0.0000758169 250 16.491 26.639 41.862 0.0127991872 -0.0120676779 -0.0187852804 251 21.565 26.639 46.936 0.0097833155 -0.0021612165 -0.0202133692 252 26.639 26.639 52.010 -0.0060566494 -0.0060566494 -0.0332618765 253 6.343 6.343 1.269 0.0211089901 0.0211089901 -0.0026447782 254 11.417 6.343 6.343 0.0249181288 -0.0000668067 -0.0000668067 255 16.491 6.343 11.417 0.0223109571 0.0108587976 -0.0052211988 256 21.565 6.343 16.491 0.0040656529 0.0089056291 -0.0228309582 257 26.639 6.343 21.565 0.0007640234 0.0182330385 -0.0233588426 258 31.714 6.343 26.639 0.0023669169 0.0295809929 -0.0214120846 259 6.343 11.417 6.343 -0.0000668067 0.0249181288 -0.0000668067 260 11.417 11.417 11.417 0.0156876277 0.0156876277 0.0156876277 261 16.491 11.417 16.491 -0.0011556949 0.0128495789 -0.0011556949 262 21.565 11.417 21.565 -0.0054401406 0.0252992719 -0.0054401406 263 26.639 11.417 26.639 -0.0044580384 0.0386361161 -0.0044580384 264 31.714 11.417 31.714 -0.0045669471 0.0485625904 -0.0045669471 265 6.343 16.491 11.417 0.0108587976 0.0223109571 -0.0052211988 266 11.417 16.491 16.491 0.0128495789 -0.0011556949 -0.0011556949 267 16.491 16.491 21.565 0.0102473381 0.0102473381 -0.0045552602 268 21.565 16.491 26.639 0.0112733606 0.0278084943 -0.0051947836 269 26.639 16.491 31.714 0.0088822445 0.0412793576 -0.0070408385 270 31.714 16.491 36.788 -0.0074850681 0.0358006705 -0.0234584755 271 6.343 21.565 16.491 0.0089056291 0.0040656529 -0.0228309582 272 11.417 21.565 21.565 0.0252992719 -0.0054401406 -0.0054401406 273 16.491 21.565 26.639 0.0278084943 0.0112733606 -0.0051947836 274 21.565 21.565 31.714 0.0269649883 0.0269649883 -0.0086687044 275 26.639 21.565 36.788 0.0080720749 0.0235956885 -0.0282897656 276 31.714 21.565 41.862 0.0037530663 0.0309337972 -0.0303791726 277 6.343 26.639 21.565 0.0182330385 0.0007640234 -0.0233588426 278 11.417 26.639 26.639 0.0386361161 -0.0044580384 -0.0044580384 279 16.491 26.639 31.714 0.0412793576 0.0088822445 -0.0070408385 280 21.565 26.639 36.788 0.0235956885 0.0080720749 -0.0282897656 281 26.639 26.639 41.862 0.0176823435 0.0176823435 -0.0324885600 282 31.714 26.639 46.936 0.0007506225 0.0117259227 -0.0445411216 283 6.343 31.714 26.639 0.0295809929 0.0023669169 -0.0214120846 284 11.417 31.714 31.714 0.0485625904 -0.0045669471 -0.0045669471 285 16.491 31.714 36.788 0.0358006705 -0.0074850681 -0.0234584755 286 21.565 31.714 41.862 0.0309337972 0.0037530663 -0.0303791726 287 26.639 31.714 46.936 0.0117259227 0.0007506225 -0.0445411216 288 31.714 31.714 52.010 0.0095111475 0.0095111475 -0.0417573198 289 11.417 11.417 1.269 0.0042822718 0.0042822718 -0.0049427856 290 16.491 11.417 6.343 0.0223109571 -0.0052211988 0.0108587976 291 21.565 11.417 11.417 0.0048897136 -0.0079984280 -0.0079984280 292 26.639 11.417 16.491 -0.0008957539 0.0039821884 -0.0110196682 293 31.714 11.417 21.565 0.0008893143 0.0183636883 -0.0087049038 294 36.788 11.417 26.639 -0.0000758169 0.0286192863 -0.0095936980 295 11.417 16.491 6.343 -0.0052211988 0.0223109571 0.0108587976 296 16.491 16.491 11.417 -0.0011556949 -0.0011556949 0.0128495789 297 21.565 16.491 16.491 -0.0045552602 0.0102473381 0.0102473381 298 26.639 16.491 21.565 -0.0051947836 0.0278084943 0.0112733606 299 31.714 16.491 26.639 -0.0070408385 0.0412793576 0.0088822445 300 36.788 16.491 31.714 -0.0234584755 0.0358006705 -0.0074850681 301 11.417 21.565 11.417 -0.0079984280 0.0048897136 -0.0079984280 302 16.491 21.565 16.491 0.0102473381 -0.0045552602 0.0102473381 303 21.565 21.565 21.565 0.0125064038 0.0125064038 0.0125064038 304 26.639 21.565 26.639 0.0098703695 0.0296390304 0.0098703695 305 31.714 21.565 31.714 -0.0105119759 0.0270004232 -0.0105119759 306 36.788 21.565 36.788 -0.0141137075 0.0330628398 -0.0141137075 307 11.417 26.639 16.491 0.0039821884 -0.0008957539 -0.0110196682 308 16.491 26.639 21.565 0.0278084943 -0.0051947836 0.0112733606 309 21.565 26.639 26.639 0.0296390304 0.0098703695 0.0098703695 310 26.639 26.639 31.714 0.0092795807 0.0092795807 -0.0125314152 311 31.714 26.639 36.788 0.0012100842 0.0189822014 -0.0198017300 312 36.788 26.639 41.862 -0.0156578935 0.0121610314 -0.0340524013 313 11.417 31.714 21.565 0.0183636883 0.0008893143 -0.0087049038 314 16.491 31.714 26.639 0.0412793576 -0.0070408385 0.0088822445 315 21.565 31.714 31.714 0.0270004232 -0.0105119759 -0.0105119759 316 26.639 31.714 36.788 0.0189822014 0.0012100842 -0.0198017300 317 31.714 31.714 41.862 -0.0017232689 -0.0017232689 -0.0368924812 318 36.788 31.714 46.936 -0.0037802945 0.0077306265 -0.0330932608 319 11.417 36.788 26.639 0.0286192863 -0.0000758169 -0.0095936980 320 16.491 36.788 31.714 0.0358006705 -0.0234584755 -0.0074850681 321 21.565 36.788 36.788 0.0330628398 -0.0141137075 -0.0141137075 322 26.639 36.788 41.862 0.0121610314 -0.0156578935 -0.0340524013 323 31.714 36.788 46.936 0.0077306265 -0.0037802945 -0.0330932608 324 36.788 36.788 52.010 0.0092110305 0.0092110305 -0.0282473493 325 16.491 16.491 1.269 0.0010439508 0.0010439508 0.0064364708 326 21.565 16.491 6.343 0.0040656529 -0.0228309582 0.0089056291 327 26.639 16.491 11.417 -0.0008957539 -0.0110196682 0.0039821884 328 31.714 16.491 16.491 -0.0005834807 0.0056232837 0.0056232837 329 36.788 16.491 21.565 -0.0024226040 0.0171725648 0.0046976211 330 41.862 16.491 26.639 -0.0187852804 0.0127991872 -0.0120676779 331 16.491 21.565 6.343 -0.0228309582 0.0040656529 0.0089056291 332 21.565 21.565 11.417 -0.0054401406 -0.0054401406 0.0252992719 333 26.639 21.565 16.491 -0.0051947836 0.0112733606 0.0278084943 334 31.714 21.565 21.565 -0.0086687044 0.0269649883 0.0269649883 335 36.788 21.565 26.639 -0.0282897656 0.0235956885 0.0080720749 336 41.862 21.565 31.714 -0.0303791726 0.0309337972 0.0037530663 337 16.491 26.639 11.417 -0.0110196682 -0.0008957539 0.0039821884 338 21.565 26.639 16.491 0.0112733606 -0.0051947836 0.0278084943 339 26.639 26.639 21.565 0.0098703695 0.0098703695 0.0296390304 340 31.714 26.639 26.639 -0.0125314152 0.0092795807 0.0092795807 341 36.788 26.639 31.714 -0.0198017300 0.0189822014 0.0012100842 342 41.862 26.639 36.788 -0.0340524013 0.0121610314 -0.0156578935 343 16.491 31.714 16.491 0.0056232837 -0.0005834807 0.0056232837 344 21.565 31.714 21.565 0.0269649883 -0.0086687044 0.0269649883 345 26.639 31.714 26.639 0.0092795807 -0.0125314152 0.0092795807 346 31.714 31.714 31.714 -0.0008093551 -0.0008093551 -0.0008093551 347 36.788 31.714 36.788 -0.0208009165 -0.0038350604 -0.0208009165 348 41.862 31.714 41.862 -0.0202575810 0.0063989534 -0.0202575810 349 16.491 36.788 21.565 0.0171725648 -0.0024226040 0.0046976211 350 21.565 36.788 26.639 0.0235956885 -0.0282897656 0.0080720749 351 26.639 36.788 31.714 0.0189822014 -0.0198017300 0.0012100842 352 31.714 36.788 36.788 -0.0038350604 -0.0208009165 -0.0208009165 353 36.788 36.788 41.862 -0.0074946990 -0.0074946990 -0.0212616588 354 41.862 36.788 46.936 -0.0046380789 0.0074531805 -0.0156998212 355 16.491 41.862 26.639 0.0127991872 -0.0187852804 -0.0120676779 356 21.565 41.862 31.714 0.0309337972 -0.0303791726 0.0037530663 357 26.639 41.862 36.788 0.0121610314 -0.0340524013 -0.0156578935 358 31.714 41.862 41.862 0.0063989534 -0.0202575810 -0.0202575810 359 36.788 41.862 46.936 0.0074531805 -0.0046380789 -0.0156998212 360 41.862 41.862 52.010 0.0062095048 0.0062095048 -0.0160257471 361 21.565 21.565 1.269 -0.0145342757 -0.0145342757 0.0023698730 362 26.639 21.565 6.343 0.0007640234 -0.0233588426 0.0182330385 363 31.714 21.565 11.417 0.0008893143 -0.0087049038 0.0183636883 364 36.788 21.565 16.491 -0.0024226040 0.0046976211 0.0171725648 365 41.862 21.565 21.565 -0.0194043979 0.0009433610 0.0009433610 366 46.936 21.565 26.639 -0.0202133692 0.0097833155 -0.0021612165 367 21.565 26.639 6.343 -0.0233588426 0.0007640234 0.0182330385 368 26.639 26.639 11.417 -0.0044580384 -0.0044580384 0.0386361161 369 31.714 26.639 16.491 -0.0070408385 0.0088822445 0.0412793576 370 36.788 26.639 21.565 -0.0282897656 0.0080720749 0.0235956885 371 41.862 26.639 26.639 -0.0324885600 0.0176823435 0.0176823435 372 46.936 26.639 31.714 -0.0445411216 0.0117259227 0.0007506225 373 21.565 31.714 11.417 -0.0087049038 0.0008893143 0.0183636883 374 26.639 31.714 16.491 0.0088822445 -0.0070408385 0.0412793576 375 31.714 31.714 21.565 -0.0105119759 -0.0105119759 0.0270004232 376 36.788 31.714 26.639 -0.0198017300 0.0012100842 0.0189822014 377 41.862 31.714 31.714 -0.0368924812 -0.0017232689 -0.0017232689 378 46.936 31.714 36.788 -0.0330932608 0.0077306265 -0.0037802945 379 21.565 36.788 16.491 0.0046976211 -0.0024226040 0.0171725648 380 26.639 36.788 21.565 0.0080720749 -0.0282897656 0.0235956885 381 31.714 36.788 26.639 0.0012100842 -0.0198017300 0.0189822014 382 36.788 36.788 31.714 -0.0208009165 -0.0208009165 -0.0038350604 383 41.862 36.788 36.788 -0.0212616588 -0.0074946990 -0.0074946990 384 46.936 36.788 41.862 -0.0156998212 0.0074531805 -0.0046380789 385 21.565 41.862 21.565 0.0009433610 -0.0194043979 0.0009433610 386 26.639 41.862 26.639 0.0176823435 -0.0324885600 0.0176823435 387 31.714 41.862 31.714 -0.0017232689 -0.0368924812 -0.0017232689 388 36.788 41.862 36.788 -0.0074946990 -0.0212616588 -0.0074946990 389 41.862 41.862 41.862 -0.0050933505 -0.0050933505 -0.0050933505 390 46.936 41.862 46.936 -0.0043143861 0.0054413849 -0.0043143861 391 21.565 46.936 26.639 0.0097833155 -0.0202133692 -0.0021612165 392 26.639 46.936 31.714 0.0117259227 -0.0445411216 0.0007506225 393 31.714 46.936 36.788 0.0077306265 -0.0330932608 -0.0037802945 394 36.788 46.936 41.862 0.0074531805 -0.0156998212 -0.0046380789 395 41.862 46.936 46.936 0.0054413849 -0.0043143861 -0.0043143861 396 46.936 46.936 52.010 -0.0085239178 -0.0085239178 -0.0194671590 397 26.639 26.639 1.269 -0.0161949860 -0.0161949860 0.0114382795 398 31.714 26.639 6.343 0.0023669169 -0.0214120846 0.0295809929 399 36.788 26.639 11.417 -0.0000758169 -0.0095936980 0.0286192863 400 41.862 26.639 16.491 -0.0187852804 -0.0120676779 0.0127991872 401 46.936 26.639 21.565 -0.0202133692 -0.0021612165 0.0097833155 402 52.010 26.639 26.639 -0.0332618765 -0.0060566494 -0.0060566494 403 26.639 31.714 6.343 -0.0214120846 0.0023669169 0.0295809929 404 31.714 31.714 11.417 -0.0045669471 -0.0045669471 0.0485625904 405 36.788 31.714 16.491 -0.0234584755 -0.0074850681 0.0358006705 406 41.862 31.714 21.565 -0.0303791726 0.0037530663 0.0309337972 407 46.936 31.714 26.639 -0.0445411216 0.0007506225 0.0117259227 408 52.010 31.714 31.714 -0.0417573198 0.0095111475 0.0095111475 409 26.639 36.788 11.417 -0.0095936980 -0.0000758169 0.0286192863 410 31.714 36.788 16.491 -0.0074850681 -0.0234584755 0.0358006705 411 36.788 36.788 21.565 -0.0141137075 -0.0141137075 0.0330628398 412 41.862 36.788 26.639 -0.0340524013 -0.0156578935 0.0121610314 413 46.936 36.788 31.714 -0.0330932608 -0.0037802945 0.0077306265 414 52.010 36.788 36.788 -0.0282473493 0.0092110305 0.0092110305 415 26.639 41.862 16.491 -0.0120676779 -0.0187852804 0.0127991872 416 31.714 41.862 21.565 0.0037530663 -0.0303791726 0.0309337972 417 36.788 41.862 26.639 -0.0156578935 -0.0340524013 0.0121610314 418 41.862 41.862 31.714 -0.0202575810 -0.0202575810 0.0063989534 419 46.936 41.862 36.788 -0.0156998212 -0.0046380789 0.0074531805 420 52.010 41.862 41.862 -0.0160257471 0.0062095048 0.0062095048 421 26.639 46.936 21.565 -0.0021612165 -0.0202133692 0.0097833155 422 31.714 46.936 26.639 0.0007506225 -0.0445411216 0.0117259227 423 36.788 46.936 31.714 -0.0037802945 -0.0330932608 0.0077306265 424 41.862 46.936 36.788 -0.0046380789 -0.0156998212 0.0074531805 425 46.936 46.936 41.862 -0.0043143861 -0.0043143861 0.0054413849 426 52.010 46.936 46.936 -0.0194671590 -0.0085239178 -0.0085239178 427 26.639 52.010 26.639 -0.0060566494 -0.0332618765 -0.0060566494 428 31.714 52.010 31.714 0.0095111475 -0.0417573198 0.0095111475 429 36.788 52.010 36.788 0.0092110305 -0.0282473493 0.0092110305 430 41.862 52.010 41.862 0.0062095048 -0.0160257471 0.0062095048 431 46.936 52.010 46.936 -0.0085239178 -0.0194671590 -0.0085239178 432 52.010 52.010 52.010 -0.0103511157 -0.0103511157 -0.0103511157 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -22.28438042-22.28438042-22.28438042 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -5.80845 -5.80845 -5.80845 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 738.32 TOTAL ELAPSED COMPUTING TIME: 886.25