PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Sun Jan 12 14:48:43 2003 ON 64 PROCESSORS Lattice information ------------------- atomic positions relative to lattice vectors: Si # 1: -0.020833333333 -0.020833333333 -0.020833333333 0.20 Si # 2: -0.020833333333 -0.020833333333 0.145833333333 0.20 Si # 3: -0.020833333333 -0.020833333333 0.312500000000 0.20 Si # 4: -0.020833333333 -0.020833333333 0.479166666667 0.20 Si # 5: -0.020833333333 -0.020833333333 0.645833333333 0.20 Si # 6: -0.020833333333 -0.020833333333 0.812500000000 0.20 Si # 7: -0.020833333333 0.145833333333 -0.020833333333 0.20 Si # 8: -0.020833333333 0.145833333333 0.145833333333 0.20 Si # 9: -0.020833333333 0.145833333333 0.312500000000 0.20 Si # 10: -0.020833333333 0.145833333333 0.479166666667 0.20 Si # 11: -0.020833333333 0.145833333333 0.645833333333 0.20 Si # 12: -0.020833333333 0.145833333333 0.812500000000 0.20 Si # 13: -0.020833333333 0.312500000000 -0.020833333333 0.20 Si # 14: -0.020833333333 0.312500000000 0.145833333333 0.20 Si # 15: -0.020833333333 0.312500000000 0.312500000000 0.20 Si # 16: -0.020833333333 0.312500000000 0.479166666667 0.20 Si # 17: -0.020833333333 0.312500000000 0.645833333333 0.20 Si # 18: -0.020833333333 0.312500000000 0.812500000000 0.20 Si # 19: -0.020833333333 0.479166666667 -0.020833333333 0.20 Si # 20: -0.020833333333 0.479166666667 0.145833333333 0.20 Si # 21: -0.020833333333 0.479166666667 0.312500000000 0.20 Si # 22: -0.020833333333 0.479166666667 0.479166666667 0.20 Si # 23: -0.020833333333 0.479166666667 0.645833333333 0.20 Si # 24: -0.020833333333 0.479166666667 0.812500000000 0.20 Si # 25: -0.020833333333 0.645833333333 -0.020833333333 0.20 Si # 26: -0.020833333333 0.645833333333 0.145833333333 0.20 Si # 27: -0.020833333333 0.645833333333 0.312500000000 0.20 Si # 28: -0.020833333333 0.645833333333 0.479166666667 0.20 Si # 29: -0.020833333333 0.645833333333 0.645833333333 0.20 Si # 30: -0.020833333333 0.645833333333 0.812500000000 0.20 Si # 31: -0.020833333333 0.812500000000 -0.020833333333 0.20 Si # 32: -0.020833333333 0.812500000000 0.145833333333 0.20 Si # 33: -0.020833333333 0.812500000000 0.312500000000 0.20 Si # 34: -0.020833333333 0.812500000000 0.479166666667 0.20 Si # 35: -0.020833333333 0.812500000000 0.645833333333 0.20 Si # 36: -0.020833333333 0.812500000000 0.812500000000 0.20 Si # 37: 0.145833333333 -0.020833333333 -0.020833333333 0.20 Si # 38: 0.145833333333 -0.020833333333 0.145833333333 0.20 Si # 39: 0.145833333333 -0.020833333333 0.312500000000 0.20 Si # 40: 0.145833333333 -0.020833333333 0.479166666667 0.20 Si # 41: 0.145833333333 -0.020833333333 0.645833333333 0.20 Si # 42: 0.145833333333 -0.020833333333 0.812500000000 0.20 Si # 43: 0.145833333333 0.145833333333 -0.020833333333 0.20 Si # 44: 0.145833333333 0.145833333333 0.145833333333 0.20 Si # 45: 0.145833333333 0.145833333333 0.312500000000 0.20 Si # 46: 0.145833333333 0.145833333333 0.479166666667 0.20 Si # 47: 0.145833333333 0.145833333333 0.645833333333 0.20 Si # 48: 0.145833333333 0.145833333333 0.812500000000 0.20 Si # 49: 0.145833333333 0.312500000000 -0.020833333333 0.20 Si # 50: 0.145833333333 0.312500000000 0.145833333333 0.20 Si # 51: 0.145833333333 0.312500000000 0.312500000000 0.20 Si # 52: 0.145833333333 0.312500000000 0.479166666667 0.20 Si # 53: 0.145833333333 0.312500000000 0.645833333333 0.20 Si # 54: 0.145833333333 0.312500000000 0.812500000000 0.20 Si # 55: 0.145833333333 0.479166666667 -0.020833333333 0.20 Si # 56: 0.145833333333 0.479166666667 0.145833333333 0.20 Si # 57: 0.145833333333 0.479166666667 0.312500000000 0.20 Si # 58: 0.145833333333 0.479166666667 0.479166666667 0.20 Si # 59: 0.145833333333 0.479166666667 0.645833333333 0.20 Si # 60: 0.145833333333 0.479166666667 0.812500000000 0.20 Si # 61: 0.145833333333 0.645833333333 -0.020833333333 0.20 Si # 62: 0.145833333333 0.645833333333 0.145833333333 0.20 Si # 63: 0.145833333333 0.645833333333 0.312500000000 0.20 Si # 64: 0.145833333333 0.645833333333 0.479166666667 0.20 Si # 65: 0.145833333333 0.645833333333 0.645833333333 0.20 Si # 66: 0.145833333333 0.645833333333 0.812500000000 0.20 Si # 67: 0.145833333333 0.812500000000 -0.020833333333 0.20 Si # 68: 0.145833333333 0.812500000000 0.145833333333 0.20 Si # 69: 0.145833333333 0.812500000000 0.312500000000 0.20 Si # 70: 0.145833333333 0.812500000000 0.479166666667 0.20 Si # 71: 0.145833333333 0.812500000000 0.645833333333 0.20 Si # 72: 0.145833333333 0.812500000000 0.812500000000 0.20 Si # 73: 0.312500000000 -0.020833333333 -0.020833333333 0.20 Si # 74: 0.312500000000 -0.020833333333 0.145833333333 0.20 Si # 75: 0.312500000000 -0.020833333333 0.312500000000 0.20 Si # 76: 0.312500000000 -0.020833333333 0.479166666667 0.20 Si # 77: 0.312500000000 -0.020833333333 0.645833333333 0.20 Si # 78: 0.312500000000 -0.020833333333 0.812500000000 0.20 Si # 79: 0.312500000000 0.145833333333 -0.020833333333 0.20 Si # 80: 0.312500000000 0.145833333333 0.145833333333 0.20 Si # 81: 0.312500000000 0.145833333333 0.312500000000 0.20 Si # 82: 0.312500000000 0.145833333333 0.479166666667 0.20 Si # 83: 0.312500000000 0.145833333333 0.645833333333 0.20 Si # 84: 0.312500000000 0.145833333333 0.812500000000 0.20 Si # 85: 0.312500000000 0.312500000000 -0.020833333333 0.20 Si # 86: 0.312500000000 0.312500000000 0.145833333333 0.20 Si # 87: 0.312500000000 0.312500000000 0.312500000000 0.20 Si # 88: 0.312500000000 0.312500000000 0.479166666667 0.20 Si # 89: 0.312500000000 0.312500000000 0.645833333333 0.20 Si # 90: 0.312500000000 0.312500000000 0.812500000000 0.20 Si # 91: 0.312500000000 0.479166666667 -0.020833333333 0.20 Si # 92: 0.312500000000 0.479166666667 0.145833333333 0.20 Si # 93: 0.312500000000 0.479166666667 0.312500000000 0.20 Si # 94: 0.312500000000 0.479166666667 0.479166666667 0.20 Si # 95: 0.312500000000 0.479166666667 0.645833333333 0.20 Si # 96: 0.312500000000 0.479166666667 0.812500000000 0.20 Si # 97: 0.312500000000 0.645833333333 -0.020833333333 0.20 Si # 98: 0.312500000000 0.645833333333 0.145833333333 0.20 Si # 99: 0.312500000000 0.645833333333 0.312500000000 0.20 Si # 100: 0.312500000000 0.645833333333 0.479166666667 0.20 Si # 101: 0.312500000000 0.645833333333 0.645833333333 0.20 Si # 102: 0.312500000000 0.645833333333 0.812500000000 0.20 Si # 103: 0.312500000000 0.812500000000 -0.020833333333 0.20 Si # 104: 0.312500000000 0.812500000000 0.145833333333 0.20 Si # 105: 0.312500000000 0.812500000000 0.312500000000 0.20 Si # 106: 0.312500000000 0.812500000000 0.479166666667 0.20 Si # 107: 0.312500000000 0.812500000000 0.645833333333 0.20 Si # 108: 0.312500000000 0.812500000000 0.812500000000 0.20 Si # 109: 0.479166666667 -0.020833333333 -0.020833333333 0.20 Si # 110: 0.479166666667 -0.020833333333 0.145833333333 0.20 Si # 111: 0.479166666667 -0.020833333333 0.312500000000 0.20 Si # 112: 0.479166666667 -0.020833333333 0.479166666667 0.20 Si # 113: 0.479166666667 -0.020833333333 0.645833333333 0.20 Si # 114: 0.479166666667 -0.020833333333 0.812500000000 0.20 Si # 115: 0.479166666667 0.145833333333 -0.020833333333 0.20 Si # 116: 0.479166666667 0.145833333333 0.145833333333 0.20 Si # 117: 0.479166666667 0.145833333333 0.312500000000 0.20 Si # 118: 0.479166666667 0.145833333333 0.479166666667 0.20 Si # 119: 0.479166666667 0.145833333333 0.645833333333 0.20 Si # 120: 0.479166666667 0.145833333333 0.812500000000 0.20 Si # 121: 0.479166666667 0.312500000000 -0.020833333333 0.20 Si # 122: 0.479166666667 0.312500000000 0.145833333333 0.20 Si # 123: 0.479166666667 0.312500000000 0.312500000000 0.20 Si # 124: 0.479166666667 0.312500000000 0.479166666667 0.20 Si # 125: 0.479166666667 0.312500000000 0.645833333333 0.20 Si # 126: 0.479166666667 0.312500000000 0.812500000000 0.20 Si # 127: 0.479166666667 0.479166666667 -0.020833333333 0.20 Si # 128: 0.479166666667 0.479166666667 0.145833333333 0.20 Si # 129: 0.479166666667 0.479166666667 0.312500000000 0.20 Si # 130: 0.479166666667 0.479166666667 0.479166666667 0.20 Si # 131: 0.479166666667 0.479166666667 0.645833333333 0.20 Si # 132: 0.479166666667 0.479166666667 0.812500000000 0.20 Si # 133: 0.479166666667 0.645833333333 -0.020833333333 0.20 Si # 134: 0.479166666667 0.645833333333 0.145833333333 0.20 Si # 135: 0.479166666667 0.645833333333 0.312500000000 0.20 Si # 136: 0.479166666667 0.645833333333 0.479166666667 0.20 Si # 137: 0.479166666667 0.645833333333 0.645833333333 0.20 Si # 138: 0.479166666667 0.645833333333 0.812500000000 0.20 Si # 139: 0.479166666667 0.812500000000 -0.020833333333 0.20 Si # 140: 0.479166666667 0.812500000000 0.145833333333 0.20 Si # 141: 0.479166666667 0.812500000000 0.312500000000 0.20 Si # 142: 0.479166666667 0.812500000000 0.479166666667 0.20 Si # 143: 0.479166666667 0.812500000000 0.645833333333 0.20 Si # 144: 0.479166666667 0.812500000000 0.812500000000 0.20 Si # 145: 0.645833333333 -0.020833333333 -0.020833333333 0.20 Si # 146: 0.645833333333 -0.020833333333 0.145833333333 0.20 Si # 147: 0.645833333333 -0.020833333333 0.312500000000 0.20 Si # 148: 0.645833333333 -0.020833333333 0.479166666667 0.20 Si # 149: 0.645833333333 -0.020833333333 0.645833333333 0.20 Si # 150: 0.645833333333 -0.020833333333 0.812500000000 0.20 Si # 151: 0.645833333333 0.145833333333 -0.020833333333 0.20 Si # 152: 0.645833333333 0.145833333333 0.145833333333 0.20 Si # 153: 0.645833333333 0.145833333333 0.312500000000 0.20 Si # 154: 0.645833333333 0.145833333333 0.479166666667 0.20 Si # 155: 0.645833333333 0.145833333333 0.645833333333 0.20 Si # 156: 0.645833333333 0.145833333333 0.812500000000 0.20 Si # 157: 0.645833333333 0.312500000000 -0.020833333333 0.20 Si # 158: 0.645833333333 0.312500000000 0.145833333333 0.20 Si # 159: 0.645833333333 0.312500000000 0.312500000000 0.20 Si # 160: 0.645833333333 0.312500000000 0.479166666667 0.20 Si # 161: 0.645833333333 0.312500000000 0.645833333333 0.20 Si # 162: 0.645833333333 0.312500000000 0.812500000000 0.20 Si # 163: 0.645833333333 0.479166666667 -0.020833333333 0.20 Si # 164: 0.645833333333 0.479166666667 0.145833333333 0.20 Si # 165: 0.645833333333 0.479166666667 0.312500000000 0.20 Si # 166: 0.645833333333 0.479166666667 0.479166666667 0.20 Si # 167: 0.645833333333 0.479166666667 0.645833333333 0.20 Si # 168: 0.645833333333 0.479166666667 0.812500000000 0.20 Si # 169: 0.645833333333 0.645833333333 -0.020833333333 0.20 Si # 170: 0.645833333333 0.645833333333 0.145833333333 0.20 Si # 171: 0.645833333333 0.645833333333 0.312500000000 0.20 Si # 172: 0.645833333333 0.645833333333 0.479166666667 0.20 Si # 173: 0.645833333333 0.645833333333 0.645833333333 0.20 Si # 174: 0.645833333333 0.645833333333 0.812500000000 0.20 Si # 175: 0.645833333333 0.812500000000 -0.020833333333 0.20 Si # 176: 0.645833333333 0.812500000000 0.145833333333 0.20 Si # 177: 0.645833333333 0.812500000000 0.312500000000 0.20 Si # 178: 0.645833333333 0.812500000000 0.479166666667 0.20 Si # 179: 0.645833333333 0.812500000000 0.645833333333 0.20 Si # 180: 0.645833333333 0.812500000000 0.812500000000 0.20 Si # 181: 0.812500000000 -0.020833333333 -0.020833333333 0.20 Si # 182: 0.812500000000 -0.020833333333 0.145833333333 0.20 Si # 183: 0.812500000000 -0.020833333333 0.312500000000 0.20 Si # 184: 0.812500000000 -0.020833333333 0.479166666667 0.20 Si # 185: 0.812500000000 -0.020833333333 0.645833333333 0.20 Si # 186: 0.812500000000 -0.020833333333 0.812500000000 0.20 Si # 187: 0.812500000000 0.145833333333 -0.020833333333 0.20 Si # 188: 0.812500000000 0.145833333333 0.145833333333 0.20 Si # 189: 0.812500000000 0.145833333333 0.312500000000 0.20 Si # 190: 0.812500000000 0.145833333333 0.479166666667 0.20 Si # 191: 0.812500000000 0.145833333333 0.645833333333 0.20 Si # 192: 0.812500000000 0.145833333333 0.812500000000 0.20 Si # 193: 0.812500000000 0.312500000000 -0.020833333333 0.20 Si # 194: 0.812500000000 0.312500000000 0.145833333333 0.20 Si # 195: 0.812500000000 0.312500000000 0.312500000000 0.20 Si # 196: 0.812500000000 0.312500000000 0.479166666667 0.20 Si # 197: 0.812500000000 0.312500000000 0.645833333333 0.20 Si # 198: 0.812500000000 0.312500000000 0.812500000000 0.20 Si # 199: 0.812500000000 0.479166666667 -0.020833333333 0.20 Si # 200: 0.812500000000 0.479166666667 0.145833333333 0.20 Si # 201: 0.812500000000 0.479166666667 0.312500000000 0.20 Si # 202: 0.812500000000 0.479166666667 0.479166666667 0.20 Si # 203: 0.812500000000 0.479166666667 0.645833333333 0.20 Si # 204: 0.812500000000 0.479166666667 0.812500000000 0.20 Si # 205: 0.812500000000 0.645833333333 -0.020833333333 0.20 Si # 206: 0.812500000000 0.645833333333 0.145833333333 0.20 Si # 207: 0.812500000000 0.645833333333 0.312500000000 0.20 Si # 208: 0.812500000000 0.645833333333 0.479166666667 0.20 Si # 209: 0.812500000000 0.645833333333 0.645833333333 0.20 Si # 210: 0.812500000000 0.645833333333 0.812500000000 0.20 Si # 211: 0.812500000000 0.812500000000 -0.020833333333 0.20 Si # 212: 0.812500000000 0.812500000000 0.145833333333 0.20 Si # 213: 0.812500000000 0.812500000000 0.312500000000 0.20 Si # 214: 0.812500000000 0.812500000000 0.479166666667 0.20 Si # 215: 0.812500000000 0.812500000000 0.645833333333 0.20 Si # 216: 0.812500000000 0.812500000000 0.812500000000 0.20 Si # 217: 0.020833333333 0.020833333333 0.020833333333 0.20 Si # 218: 0.020833333333 0.020833333333 0.187500000000 0.20 Si # 219: 0.020833333333 0.020833333333 0.354166666667 0.20 Si # 220: 0.020833333333 0.020833333333 0.520833333333 0.20 Si # 221: 0.020833333333 0.020833333333 0.687500000000 0.20 Si # 222: 0.020833333333 0.020833333333 0.854166666667 0.20 Si # 223: 0.020833333333 0.187500000000 0.020833333333 0.20 Si # 224: 0.020833333333 0.187500000000 0.187500000000 0.20 Si # 225: 0.020833333333 0.187500000000 0.354166666667 0.20 Si # 226: 0.020833333333 0.187500000000 0.520833333333 0.20 Si # 227: 0.020833333333 0.187500000000 0.687500000000 0.20 Si # 228: 0.020833333333 0.187500000000 0.854166666667 0.20 Si # 229: 0.020833333333 0.354166666667 0.020833333333 0.20 Si # 230: 0.020833333333 0.354166666667 0.187500000000 0.20 Si # 231: 0.020833333333 0.354166666667 0.354166666667 0.20 Si # 232: 0.020833333333 0.354166666667 0.520833333333 0.20 Si # 233: 0.020833333333 0.354166666667 0.687500000000 0.20 Si # 234: 0.020833333333 0.354166666667 0.854166666667 0.20 Si # 235: 0.020833333333 0.520833333333 0.020833333333 0.20 Si # 236: 0.020833333333 0.520833333333 0.187500000000 0.20 Si # 237: 0.020833333333 0.520833333333 0.354166666667 0.20 Si # 238: 0.020833333333 0.520833333333 0.520833333333 0.20 Si # 239: 0.020833333333 0.520833333333 0.687500000000 0.20 Si # 240: 0.020833333333 0.520833333333 0.854166666667 0.20 Si # 241: 0.020833333333 0.687500000000 0.020833333333 0.20 Si # 242: 0.020833333333 0.687500000000 0.187500000000 0.20 Si # 243: 0.020833333333 0.687500000000 0.354166666667 0.20 Si # 244: 0.020833333333 0.687500000000 0.520833333333 0.20 Si # 245: 0.020833333333 0.687500000000 0.687500000000 0.20 Si # 246: 0.020833333333 0.687500000000 0.854166666667 0.20 Si # 247: 0.020833333333 0.854166666667 0.020833333333 0.20 Si # 248: 0.020833333333 0.854166666667 0.187500000000 0.20 Si # 249: 0.020833333333 0.854166666667 0.354166666667 0.20 Si # 250: 0.020833333333 0.854166666667 0.520833333333 0.20 Si # 251: 0.020833333333 0.854166666667 0.687500000000 0.20 Si # 252: 0.020833333333 0.854166666667 0.854166666667 0.20 Si # 253: 0.187500000000 0.020833333333 0.020833333333 0.20 Si # 254: 0.187500000000 0.020833333333 0.187500000000 0.20 Si # 255: 0.187500000000 0.020833333333 0.354166666667 0.20 Si # 256: 0.187500000000 0.020833333333 0.520833333333 0.20 Si # 257: 0.187500000000 0.020833333333 0.687500000000 0.20 Si # 258: 0.187500000000 0.020833333333 0.854166666667 0.20 Si # 259: 0.187500000000 0.187500000000 0.020833333333 0.20 Si # 260: 0.187500000000 0.187500000000 0.187500000000 0.20 Si # 261: 0.187500000000 0.187500000000 0.354166666667 0.20 Si # 262: 0.187500000000 0.187500000000 0.520833333333 0.20 Si # 263: 0.187500000000 0.187500000000 0.687500000000 0.20 Si # 264: 0.187500000000 0.187500000000 0.854166666667 0.20 Si # 265: 0.187500000000 0.354166666667 0.020833333333 0.20 Si # 266: 0.187500000000 0.354166666667 0.187500000000 0.20 Si # 267: 0.187500000000 0.354166666667 0.354166666667 0.20 Si # 268: 0.187500000000 0.354166666667 0.520833333333 0.20 Si # 269: 0.187500000000 0.354166666667 0.687500000000 0.20 Si # 270: 0.187500000000 0.354166666667 0.854166666667 0.20 Si # 271: 0.187500000000 0.520833333333 0.020833333333 0.20 Si # 272: 0.187500000000 0.520833333333 0.187500000000 0.20 Si # 273: 0.187500000000 0.520833333333 0.354166666667 0.20 Si # 274: 0.187500000000 0.520833333333 0.520833333333 0.20 Si # 275: 0.187500000000 0.520833333333 0.687500000000 0.20 Si # 276: 0.187500000000 0.520833333333 0.854166666667 0.20 Si # 277: 0.187500000000 0.687500000000 0.020833333333 0.20 Si # 278: 0.187500000000 0.687500000000 0.187500000000 0.20 Si # 279: 0.187500000000 0.687500000000 0.354166666667 0.20 Si # 280: 0.187500000000 0.687500000000 0.520833333333 0.20 Si # 281: 0.187500000000 0.687500000000 0.687500000000 0.20 Si # 282: 0.187500000000 0.687500000000 0.854166666667 0.20 Si # 283: 0.187500000000 0.854166666667 0.020833333333 0.20 Si # 284: 0.187500000000 0.854166666667 0.187500000000 0.20 Si # 285: 0.187500000000 0.854166666667 0.354166666667 0.20 Si # 286: 0.187500000000 0.854166666667 0.520833333333 0.20 Si # 287: 0.187500000000 0.854166666667 0.687500000000 0.20 Si # 288: 0.187500000000 0.854166666667 0.854166666667 0.20 Si # 289: 0.354166666667 0.020833333333 0.020833333333 0.20 Si # 290: 0.354166666667 0.020833333333 0.187500000000 0.20 Si # 291: 0.354166666667 0.020833333333 0.354166666667 0.20 Si # 292: 0.354166666667 0.020833333333 0.520833333333 0.20 Si # 293: 0.354166666667 0.020833333333 0.687500000000 0.20 Si # 294: 0.354166666667 0.020833333333 0.854166666667 0.20 Si # 295: 0.354166666667 0.187500000000 0.020833333333 0.20 Si # 296: 0.354166666667 0.187500000000 0.187500000000 0.20 Si # 297: 0.354166666667 0.187500000000 0.354166666667 0.20 Si # 298: 0.354166666667 0.187500000000 0.520833333333 0.20 Si # 299: 0.354166666667 0.187500000000 0.687500000000 0.20 Si # 300: 0.354166666667 0.187500000000 0.854166666667 0.20 Si # 301: 0.354166666667 0.354166666667 0.020833333333 0.20 Si # 302: 0.354166666667 0.354166666667 0.187500000000 0.20 Si # 303: 0.354166666667 0.354166666667 0.354166666667 0.20 Si # 304: 0.354166666667 0.354166666667 0.520833333333 0.20 Si # 305: 0.354166666667 0.354166666667 0.687500000000 0.20 Si # 306: 0.354166666667 0.354166666667 0.854166666667 0.20 Si # 307: 0.354166666667 0.520833333333 0.020833333333 0.20 Si # 308: 0.354166666667 0.520833333333 0.187500000000 0.20 Si # 309: 0.354166666667 0.520833333333 0.354166666667 0.20 Si # 310: 0.354166666667 0.520833333333 0.520833333333 0.20 Si # 311: 0.354166666667 0.520833333333 0.687500000000 0.20 Si # 312: 0.354166666667 0.520833333333 0.854166666667 0.20 Si # 313: 0.354166666667 0.687500000000 0.020833333333 0.20 Si # 314: 0.354166666667 0.687500000000 0.187500000000 0.20 Si # 315: 0.354166666667 0.687500000000 0.354166666667 0.20 Si # 316: 0.354166666667 0.687500000000 0.520833333333 0.20 Si # 317: 0.354166666667 0.687500000000 0.687500000000 0.20 Si # 318: 0.354166666667 0.687500000000 0.854166666667 0.20 Si # 319: 0.354166666667 0.854166666667 0.020833333333 0.20 Si # 320: 0.354166666667 0.854166666667 0.187500000000 0.20 Si # 321: 0.354166666667 0.854166666667 0.354166666667 0.20 Si # 322: 0.354166666667 0.854166666667 0.520833333333 0.20 Si # 323: 0.354166666667 0.854166666667 0.687500000000 0.20 Si # 324: 0.354166666667 0.854166666667 0.854166666667 0.20 Si # 325: 0.520833333333 0.020833333333 0.020833333333 0.20 Si # 326: 0.520833333333 0.020833333333 0.187500000000 0.20 Si # 327: 0.520833333333 0.020833333333 0.354166666667 0.20 Si # 328: 0.520833333333 0.020833333333 0.520833333333 0.20 Si # 329: 0.520833333333 0.020833333333 0.687500000000 0.20 Si # 330: 0.520833333333 0.020833333333 0.854166666667 0.20 Si # 331: 0.520833333333 0.187500000000 0.020833333333 0.20 Si # 332: 0.520833333333 0.187500000000 0.187500000000 0.20 Si # 333: 0.520833333333 0.187500000000 0.354166666667 0.20 Si # 334: 0.520833333333 0.187500000000 0.520833333333 0.20 Si # 335: 0.520833333333 0.187500000000 0.687500000000 0.20 Si # 336: 0.520833333333 0.187500000000 0.854166666667 0.20 Si # 337: 0.520833333333 0.354166666667 0.020833333333 0.20 Si # 338: 0.520833333333 0.354166666667 0.187500000000 0.20 Si # 339: 0.520833333333 0.354166666667 0.354166666667 0.20 Si # 340: 0.520833333333 0.354166666667 0.520833333333 0.20 Si # 341: 0.520833333333 0.354166666667 0.687500000000 0.20 Si # 342: 0.520833333333 0.354166666667 0.854166666667 0.20 Si # 343: 0.520833333333 0.520833333333 0.020833333333 0.20 Si # 344: 0.520833333333 0.520833333333 0.187500000000 0.20 Si # 345: 0.520833333333 0.520833333333 0.354166666667 0.20 Si # 346: 0.520833333333 0.520833333333 0.520833333333 0.20 Si # 347: 0.520833333333 0.520833333333 0.687500000000 0.20 Si # 348: 0.520833333333 0.520833333333 0.854166666667 0.20 Si # 349: 0.520833333333 0.687500000000 0.020833333333 0.20 Si # 350: 0.520833333333 0.687500000000 0.187500000000 0.20 Si # 351: 0.520833333333 0.687500000000 0.354166666667 0.20 Si # 352: 0.520833333333 0.687500000000 0.520833333333 0.20 Si # 353: 0.520833333333 0.687500000000 0.687500000000 0.20 Si # 354: 0.520833333333 0.687500000000 0.854166666667 0.20 Si # 355: 0.520833333333 0.854166666667 0.020833333333 0.20 Si # 356: 0.520833333333 0.854166666667 0.187500000000 0.20 Si # 357: 0.520833333333 0.854166666667 0.354166666667 0.20 Si # 358: 0.520833333333 0.854166666667 0.520833333333 0.20 Si # 359: 0.520833333333 0.854166666667 0.687500000000 0.20 Si # 360: 0.520833333333 0.854166666667 0.854166666667 0.20 Si # 361: 0.687500000000 0.020833333333 0.020833333333 0.20 Si # 362: 0.687500000000 0.020833333333 0.187500000000 0.20 Si # 363: 0.687500000000 0.020833333333 0.354166666667 0.20 Si # 364: 0.687500000000 0.020833333333 0.520833333333 0.20 Si # 365: 0.687500000000 0.020833333333 0.687500000000 0.20 Si # 366: 0.687500000000 0.020833333333 0.854166666667 0.20 Si # 367: 0.687500000000 0.187500000000 0.020833333333 0.20 Si # 368: 0.687500000000 0.187500000000 0.187500000000 0.20 Si # 369: 0.687500000000 0.187500000000 0.354166666667 0.20 Si # 370: 0.687500000000 0.187500000000 0.520833333333 0.20 Si # 371: 0.687500000000 0.187500000000 0.687500000000 0.20 Si # 372: 0.687500000000 0.187500000000 0.854166666667 0.20 Si # 373: 0.687500000000 0.354166666667 0.020833333333 0.20 Si # 374: 0.687500000000 0.354166666667 0.187500000000 0.20 Si # 375: 0.687500000000 0.354166666667 0.354166666667 0.20 Si # 376: 0.687500000000 0.354166666667 0.520833333333 0.20 Si # 377: 0.687500000000 0.354166666667 0.687500000000 0.20 Si # 378: 0.687500000000 0.354166666667 0.854166666667 0.20 Si # 379: 0.687500000000 0.520833333333 0.020833333333 0.20 Si # 380: 0.687500000000 0.520833333333 0.187500000000 0.20 Si # 381: 0.687500000000 0.520833333333 0.354166666667 0.20 Si # 382: 0.687500000000 0.520833333333 0.520833333333 0.20 Si # 383: 0.687500000000 0.520833333333 0.687500000000 0.20 Si # 384: 0.687500000000 0.520833333333 0.854166666667 0.20 Si # 385: 0.687500000000 0.687500000000 0.020833333333 0.20 Si # 386: 0.687500000000 0.687500000000 0.187500000000 0.20 Si # 387: 0.687500000000 0.687500000000 0.354166666667 0.20 Si # 388: 0.687500000000 0.687500000000 0.520833333333 0.20 Si # 389: 0.687500000000 0.687500000000 0.687500000000 0.20 Si # 390: 0.687500000000 0.687500000000 0.854166666667 0.20 Si # 391: 0.687500000000 0.854166666667 0.020833333333 0.20 Si # 392: 0.687500000000 0.854166666667 0.187500000000 0.20 Si # 393: 0.687500000000 0.854166666667 0.354166666667 0.20 Si # 394: 0.687500000000 0.854166666667 0.520833333333 0.20 Si # 395: 0.687500000000 0.854166666667 0.687500000000 0.20 Si # 396: 0.687500000000 0.854166666667 0.854166666667 0.20 Si # 397: 0.854166666667 0.020833333333 0.020833333333 0.20 Si # 398: 0.854166666667 0.020833333333 0.187500000000 0.20 Si # 399: 0.854166666667 0.020833333333 0.354166666667 0.20 Si # 400: 0.854166666667 0.020833333333 0.520833333333 0.20 Si # 401: 0.854166666667 0.020833333333 0.687500000000 0.20 Si # 402: 0.854166666667 0.020833333333 0.854166666667 0.20 Si # 403: 0.854166666667 0.187500000000 0.020833333333 0.20 Si # 404: 0.854166666667 0.187500000000 0.187500000000 0.20 Si # 405: 0.854166666667 0.187500000000 0.354166666667 0.20 Si # 406: 0.854166666667 0.187500000000 0.520833333333 0.20 Si # 407: 0.854166666667 0.187500000000 0.687500000000 0.20 Si # 408: 0.854166666667 0.187500000000 0.854166666667 0.20 Si # 409: 0.854166666667 0.354166666667 0.020833333333 0.20 Si # 410: 0.854166666667 0.354166666667 0.187500000000 0.20 Si # 411: 0.854166666667 0.354166666667 0.354166666667 0.20 Si # 412: 0.854166666667 0.354166666667 0.520833333333 0.20 Si # 413: 0.854166666667 0.354166666667 0.687500000000 0.20 Si # 414: 0.854166666667 0.354166666667 0.854166666667 0.20 Si # 415: 0.854166666667 0.520833333333 0.020833333333 0.20 Si # 416: 0.854166666667 0.520833333333 0.187500000000 0.20 Si # 417: 0.854166666667 0.520833333333 0.354166666667 0.20 Si # 418: 0.854166666667 0.520833333333 0.520833333333 0.20 Si # 419: 0.854166666667 0.520833333333 0.687500000000 0.20 Si # 420: 0.854166666667 0.520833333333 0.854166666667 0.20 Si # 421: 0.854166666667 0.687500000000 0.020833333333 0.20 Si # 422: 0.854166666667 0.687500000000 0.187500000000 0.20 Si # 423: 0.854166666667 0.687500000000 0.354166666667 0.20 Si # 424: 0.854166666667 0.687500000000 0.520833333333 0.20 Si # 425: 0.854166666667 0.687500000000 0.687500000000 0.20 Si # 426: 0.854166666667 0.687500000000 0.854166666667 0.20 Si # 427: 0.854166666667 0.854166666667 0.020833333333 0.20 Si # 428: 0.854166666667 0.854166666667 0.187500000000 0.20 Si # 429: 0.854166666667 0.854166666667 0.354166666667 0.20 Si # 430: 0.854166666667 0.854166666667 0.520833333333 0.20 Si # 431: 0.854166666667 0.854166666667 0.687500000000 0.20 Si # 432: 0.854166666667 0.854166666667 0.854166666667 0.20 atomic positions in cartesian coordinates: Si # 1: -1.268540312520 -1.268540312520 -1.268540312520 0.20 Si # 2: 3.805620937560 -1.268540312520 3.805620937560 0.20 Si # 3: 8.879782187640 -1.268540312520 8.879782187640 0.20 Si # 4: 13.953943437720 -1.268540312520 13.953943437720 0.20 Si # 5: 19.028104687800 -1.268540312520 19.028104687800 0.20 Si # 6: 24.102265937880 -1.268540312520 24.102265937880 0.20 Si # 7: -1.268540312520 3.805620937560 3.805620937560 0.20 Si # 8: 3.805620937560 3.805620937560 8.879782187640 0.20 Si # 9: 8.879782187640 3.805620937560 13.953943437720 0.20 Si # 10: 13.953943437720 3.805620937560 19.028104687800 0.20 Si # 11: 19.028104687800 3.805620937560 24.102265937880 0.20 Si # 12: 24.102265937880 3.805620937560 29.176427187960 0.20 Si # 13: -1.268540312520 8.879782187640 8.879782187640 0.20 Si # 14: 3.805620937560 8.879782187640 13.953943437720 0.20 Si # 15: 8.879782187640 8.879782187640 19.028104687800 0.20 Si # 16: 13.953943437720 8.879782187640 24.102265937880 0.20 Si # 17: 19.028104687800 8.879782187640 29.176427187960 0.20 Si # 18: 24.102265937880 8.879782187640 34.250588438040 0.20 Si # 19: -1.268540312520 13.953943437720 13.953943437720 0.20 Si # 20: 3.805620937560 13.953943437720 19.028104687800 0.20 Si # 21: 8.879782187640 13.953943437720 24.102265937880 0.20 Si # 22: 13.953943437720 13.953943437720 29.176427187960 0.20 Si # 23: 19.028104687800 13.953943437720 34.250588438040 0.20 Si # 24: 24.102265937880 13.953943437720 39.324749688121 0.20 Si # 25: -1.268540312520 19.028104687800 19.028104687800 0.20 Si # 26: 3.805620937560 19.028104687800 24.102265937880 0.20 Si # 27: 8.879782187640 19.028104687800 29.176427187960 0.20 Si # 28: 13.953943437720 19.028104687800 34.250588438040 0.20 Si # 29: 19.028104687800 19.028104687800 39.324749688121 0.20 Si # 30: 24.102265937880 19.028104687800 44.398910938201 0.20 Si # 31: -1.268540312520 24.102265937880 24.102265937880 0.20 Si # 32: 3.805620937560 24.102265937880 29.176427187960 0.20 Si # 33: 8.879782187640 24.102265937880 34.250588438040 0.20 Si # 34: 13.953943437720 24.102265937880 39.324749688121 0.20 Si # 35: 19.028104687800 24.102265937880 44.398910938201 0.20 Si # 36: 24.102265937880 24.102265937880 49.473072188281 0.20 Si # 37: 3.805620937560 3.805620937560 -1.268540312520 0.20 Si # 38: 8.879782187640 3.805620937560 3.805620937560 0.20 Si # 39: 13.953943437720 3.805620937560 8.879782187640 0.20 Si # 40: 19.028104687800 3.805620937560 13.953943437720 0.20 Si # 41: 24.102265937880 3.805620937560 19.028104687800 0.20 Si # 42: 29.176427187960 3.805620937560 24.102265937880 0.20 Si # 43: 3.805620937560 8.879782187640 3.805620937560 0.20 Si # 44: 8.879782187640 8.879782187640 8.879782187640 0.20 Si # 45: 13.953943437720 8.879782187640 13.953943437720 0.20 Si # 46: 19.028104687800 8.879782187640 19.028104687800 0.20 Si # 47: 24.102265937880 8.879782187640 24.102265937880 0.20 Si # 48: 29.176427187960 8.879782187640 29.176427187960 0.20 Si # 49: 3.805620937560 13.953943437720 8.879782187640 0.20 Si # 50: 8.879782187640 13.953943437720 13.953943437720 0.20 Si # 51: 13.953943437720 13.953943437720 19.028104687800 0.20 Si # 52: 19.028104687800 13.953943437720 24.102265937880 0.20 Si # 53: 24.102265937880 13.953943437720 29.176427187960 0.20 Si # 54: 29.176427187960 13.953943437720 34.250588438040 0.20 Si # 55: 3.805620937560 19.028104687800 13.953943437720 0.20 Si # 56: 8.879782187640 19.028104687800 19.028104687800 0.20 Si # 57: 13.953943437720 19.028104687800 24.102265937880 0.20 Si # 58: 19.028104687800 19.028104687800 29.176427187960 0.20 Si # 59: 24.102265937880 19.028104687800 34.250588438040 0.20 Si # 60: 29.176427187960 19.028104687800 39.324749688121 0.20 Si # 61: 3.805620937560 24.102265937880 19.028104687800 0.20 Si # 62: 8.879782187640 24.102265937880 24.102265937880 0.20 Si # 63: 13.953943437720 24.102265937880 29.176427187960 0.20 Si # 64: 19.028104687800 24.102265937880 34.250588438040 0.20 Si # 65: 24.102265937880 24.102265937880 39.324749688121 0.20 Si # 66: 29.176427187960 24.102265937880 44.398910938201 0.20 Si # 67: 3.805620937560 29.176427187960 24.102265937880 0.20 Si # 68: 8.879782187640 29.176427187960 29.176427187960 0.20 Si # 69: 13.953943437720 29.176427187960 34.250588438040 0.20 Si # 70: 19.028104687800 29.176427187960 39.324749688121 0.20 Si # 71: 24.102265937880 29.176427187960 44.398910938201 0.20 Si # 72: 29.176427187960 29.176427187960 49.473072188281 0.20 Si # 73: 8.879782187640 8.879782187640 -1.268540312520 0.20 Si # 74: 13.953943437720 8.879782187640 3.805620937560 0.20 Si # 75: 19.028104687800 8.879782187640 8.879782187640 0.20 Si # 76: 24.102265937880 8.879782187640 13.953943437720 0.20 Si # 77: 29.176427187960 8.879782187640 19.028104687800 0.20 Si # 78: 34.250588438040 8.879782187640 24.102265937880 0.20 Si # 79: 8.879782187640 13.953943437720 3.805620937560 0.20 Si # 80: 13.953943437720 13.953943437720 8.879782187640 0.20 Si # 81: 19.028104687800 13.953943437720 13.953943437720 0.20 Si # 82: 24.102265937880 13.953943437720 19.028104687800 0.20 Si # 83: 29.176427187960 13.953943437720 24.102265937880 0.20 Si # 84: 34.250588438040 13.953943437720 29.176427187960 0.20 Si # 85: 8.879782187640 19.028104687800 8.879782187640 0.20 Si # 86: 13.953943437720 19.028104687800 13.953943437720 0.20 Si # 87: 19.028104687800 19.028104687800 19.028104687800 0.20 Si # 88: 24.102265937880 19.028104687800 24.102265937880 0.20 Si # 89: 29.176427187960 19.028104687800 29.176427187960 0.20 Si # 90: 34.250588438040 19.028104687800 34.250588438040 0.20 Si # 91: 8.879782187640 24.102265937880 13.953943437720 0.20 Si # 92: 13.953943437720 24.102265937880 19.028104687800 0.20 Si # 93: 19.028104687800 24.102265937880 24.102265937880 0.20 Si # 94: 24.102265937880 24.102265937880 29.176427187960 0.20 Si # 95: 29.176427187960 24.102265937880 34.250588438040 0.20 Si # 96: 34.250588438040 24.102265937880 39.324749688121 0.20 Si # 97: 8.879782187640 29.176427187960 19.028104687800 0.20 Si # 98: 13.953943437720 29.176427187960 24.102265937880 0.20 Si # 99: 19.028104687800 29.176427187960 29.176427187960 0.20 Si # 100: 24.102265937880 29.176427187960 34.250588438040 0.20 Si # 101: 29.176427187960 29.176427187960 39.324749688121 0.20 Si # 102: 34.250588438040 29.176427187960 44.398910938201 0.20 Si # 103: 8.879782187640 34.250588438040 24.102265937880 0.20 Si # 104: 13.953943437720 34.250588438040 29.176427187960 0.20 Si # 105: 19.028104687800 34.250588438040 34.250588438040 0.20 Si # 106: 24.102265937880 34.250588438040 39.324749688121 0.20 Si # 107: 29.176427187960 34.250588438040 44.398910938201 0.20 Si # 108: 34.250588438040 34.250588438040 49.473072188281 0.20 Si # 109: 13.953943437720 13.953943437720 -1.268540312520 0.20 Si # 110: 19.028104687800 13.953943437720 3.805620937560 0.20 Si # 111: 24.102265937880 13.953943437720 8.879782187640 0.20 Si # 112: 29.176427187960 13.953943437720 13.953943437720 0.20 Si # 113: 34.250588438040 13.953943437720 19.028104687800 0.20 Si # 114: 39.324749688121 13.953943437720 24.102265937880 0.20 Si # 115: 13.953943437720 19.028104687800 3.805620937560 0.20 Si # 116: 19.028104687800 19.028104687800 8.879782187640 0.20 Si # 117: 24.102265937880 19.028104687800 13.953943437720 0.20 Si # 118: 29.176427187960 19.028104687800 19.028104687800 0.20 Si # 119: 34.250588438040 19.028104687800 24.102265937880 0.20 Si # 120: 39.324749688121 19.028104687800 29.176427187960 0.20 Si # 121: 13.953943437720 24.102265937880 8.879782187640 0.20 Si # 122: 19.028104687800 24.102265937880 13.953943437720 0.20 Si # 123: 24.102265937880 24.102265937880 19.028104687800 0.20 Si # 124: 29.176427187960 24.102265937880 24.102265937880 0.20 Si # 125: 34.250588438040 24.102265937880 29.176427187960 0.20 Si # 126: 39.324749688121 24.102265937880 34.250588438040 0.20 Si # 127: 13.953943437720 29.176427187960 13.953943437720 0.20 Si # 128: 19.028104687800 29.176427187960 19.028104687800 0.20 Si # 129: 24.102265937880 29.176427187960 24.102265937880 0.20 Si # 130: 29.176427187960 29.176427187960 29.176427187960 0.20 Si # 131: 34.250588438040 29.176427187960 34.250588438040 0.20 Si # 132: 39.324749688121 29.176427187960 39.324749688121 0.20 Si # 133: 13.953943437720 34.250588438040 19.028104687800 0.20 Si # 134: 19.028104687800 34.250588438040 24.102265937880 0.20 Si # 135: 24.102265937880 34.250588438040 29.176427187960 0.20 Si # 136: 29.176427187960 34.250588438040 34.250588438040 0.20 Si # 137: 34.250588438040 34.250588438040 39.324749688121 0.20 Si # 138: 39.324749688121 34.250588438040 44.398910938201 0.20 Si # 139: 13.953943437720 39.324749688121 24.102265937880 0.20 Si # 140: 19.028104687800 39.324749688121 29.176427187960 0.20 Si # 141: 24.102265937880 39.324749688121 34.250588438040 0.20 Si # 142: 29.176427187960 39.324749688121 39.324749688121 0.20 Si # 143: 34.250588438040 39.324749688121 44.398910938201 0.20 Si # 144: 39.324749688121 39.324749688121 49.473072188281 0.20 Si # 145: 19.028104687800 19.028104687800 -1.268540312520 0.20 Si # 146: 24.102265937880 19.028104687800 3.805620937560 0.20 Si # 147: 29.176427187960 19.028104687800 8.879782187640 0.20 Si # 148: 34.250588438040 19.028104687800 13.953943437720 0.20 Si # 149: 39.324749688121 19.028104687800 19.028104687800 0.20 Si # 150: 44.398910938201 19.028104687800 24.102265937880 0.20 Si # 151: 19.028104687800 24.102265937880 3.805620937560 0.20 Si # 152: 24.102265937880 24.102265937880 8.879782187640 0.20 Si # 153: 29.176427187960 24.102265937880 13.953943437720 0.20 Si # 154: 34.250588438040 24.102265937880 19.028104687800 0.20 Si # 155: 39.324749688121 24.102265937880 24.102265937880 0.20 Si # 156: 44.398910938201 24.102265937880 29.176427187960 0.20 Si # 157: 19.028104687800 29.176427187960 8.879782187640 0.20 Si # 158: 24.102265937880 29.176427187960 13.953943437720 0.20 Si # 159: 29.176427187960 29.176427187960 19.028104687800 0.20 Si # 160: 34.250588438040 29.176427187960 24.102265937880 0.20 Si # 161: 39.324749688121 29.176427187960 29.176427187960 0.20 Si # 162: 44.398910938201 29.176427187960 34.250588438040 0.20 Si # 163: 19.028104687800 34.250588438040 13.953943437720 0.20 Si # 164: 24.102265937880 34.250588438040 19.028104687800 0.20 Si # 165: 29.176427187960 34.250588438040 24.102265937880 0.20 Si # 166: 34.250588438040 34.250588438040 29.176427187960 0.20 Si # 167: 39.324749688121 34.250588438040 34.250588438040 0.20 Si # 168: 44.398910938201 34.250588438040 39.324749688121 0.20 Si # 169: 19.028104687800 39.324749688121 19.028104687800 0.20 Si # 170: 24.102265937880 39.324749688121 24.102265937880 0.20 Si # 171: 29.176427187960 39.324749688121 29.176427187960 0.20 Si # 172: 34.250588438040 39.324749688121 34.250588438040 0.20 Si # 173: 39.324749688121 39.324749688121 39.324749688121 0.20 Si # 174: 44.398910938201 39.324749688121 44.398910938201 0.20 Si # 175: 19.028104687800 44.398910938201 24.102265937880 0.20 Si # 176: 24.102265937880 44.398910938201 29.176427187960 0.20 Si # 177: 29.176427187960 44.398910938201 34.250588438040 0.20 Si # 178: 34.250588438040 44.398910938201 39.324749688121 0.20 Si # 179: 39.324749688121 44.398910938201 44.398910938201 0.20 Si # 180: 44.398910938201 44.398910938201 49.473072188281 0.20 Si # 181: 24.102265937880 24.102265937880 -1.268540312520 0.20 Si # 182: 29.176427187960 24.102265937880 3.805620937560 0.20 Si # 183: 34.250588438040 24.102265937880 8.879782187640 0.20 Si # 184: 39.324749688121 24.102265937880 13.953943437720 0.20 Si # 185: 44.398910938201 24.102265937880 19.028104687800 0.20 Si # 186: 49.473072188281 24.102265937880 24.102265937880 0.20 Si # 187: 24.102265937880 29.176427187960 3.805620937560 0.20 Si # 188: 29.176427187960 29.176427187960 8.879782187640 0.20 Si # 189: 34.250588438040 29.176427187960 13.953943437720 0.20 Si # 190: 39.324749688121 29.176427187960 19.028104687800 0.20 Si # 191: 44.398910938201 29.176427187960 24.102265937880 0.20 Si # 192: 49.473072188281 29.176427187960 29.176427187960 0.20 Si # 193: 24.102265937880 34.250588438040 8.879782187640 0.20 Si # 194: 29.176427187960 34.250588438040 13.953943437720 0.20 Si # 195: 34.250588438040 34.250588438040 19.028104687800 0.20 Si # 196: 39.324749688121 34.250588438040 24.102265937880 0.20 Si # 197: 44.398910938201 34.250588438040 29.176427187960 0.20 Si # 198: 49.473072188281 34.250588438040 34.250588438040 0.20 Si # 199: 24.102265937880 39.324749688121 13.953943437720 0.20 Si # 200: 29.176427187960 39.324749688121 19.028104687800 0.20 Si # 201: 34.250588438040 39.324749688121 24.102265937880 0.20 Si # 202: 39.324749688121 39.324749688121 29.176427187960 0.20 Si # 203: 44.398910938201 39.324749688121 34.250588438040 0.20 Si # 204: 49.473072188281 39.324749688121 39.324749688121 0.20 Si # 205: 24.102265937880 44.398910938201 19.028104687800 0.20 Si # 206: 29.176427187960 44.398910938201 24.102265937880 0.20 Si # 207: 34.250588438040 44.398910938201 29.176427187960 0.20 Si # 208: 39.324749688121 44.398910938201 34.250588438040 0.20 Si # 209: 44.398910938201 44.398910938201 39.324749688121 0.20 Si # 210: 49.473072188281 44.398910938201 44.398910938201 0.20 Si # 211: 24.102265937880 49.473072188281 24.102265937880 0.20 Si # 212: 29.176427187960 49.473072188281 29.176427187960 0.20 Si # 213: 34.250588438040 49.473072188281 34.250588438040 0.20 Si # 214: 39.324749688121 49.473072188281 39.324749688121 0.20 Si # 215: 44.398910938201 49.473072188281 44.398910938201 0.20 Si # 216: 49.473072188281 49.473072188281 49.473072188281 0.20 Si # 217: 1.268540312520 1.268540312520 1.268540312520 0.20 Si # 218: 6.342701562600 1.268540312520 6.342701562600 0.20 Si # 219: 11.416862812680 1.268540312520 11.416862812680 0.20 Si # 220: 16.491024062760 1.268540312520 16.491024062760 0.20 Si # 221: 21.565185312840 1.268540312520 21.565185312840 0.20 Si # 222: 26.639346562920 1.268540312520 26.639346562920 0.20 Si # 223: 1.268540312520 6.342701562600 6.342701562600 0.20 Si # 224: 6.342701562600 6.342701562600 11.416862812680 0.20 Si # 225: 11.416862812680 6.342701562600 16.491024062760 0.20 Si # 226: 16.491024062760 6.342701562600 21.565185312840 0.20 Si # 227: 21.565185312840 6.342701562600 26.639346562920 0.20 Si # 228: 26.639346562920 6.342701562600 31.713507813000 0.20 Si # 229: 1.268540312520 11.416862812680 11.416862812680 0.20 Si # 230: 6.342701562600 11.416862812680 16.491024062760 0.20 Si # 231: 11.416862812680 11.416862812680 21.565185312840 0.20 Si # 232: 16.491024062760 11.416862812680 26.639346562920 0.20 Si # 233: 21.565185312840 11.416862812680 31.713507813000 0.20 Si # 234: 26.639346562920 11.416862812680 36.787669063081 0.20 Si # 235: 1.268540312520 16.491024062760 16.491024062760 0.20 Si # 236: 6.342701562600 16.491024062760 21.565185312840 0.20 Si # 237: 11.416862812680 16.491024062760 26.639346562920 0.20 Si # 238: 16.491024062760 16.491024062760 31.713507813000 0.20 Si # 239: 21.565185312840 16.491024062760 36.787669063081 0.20 Si # 240: 26.639346562920 16.491024062760 41.861830313161 0.20 Si # 241: 1.268540312520 21.565185312840 21.565185312840 0.20 Si # 242: 6.342701562600 21.565185312840 26.639346562920 0.20 Si # 243: 11.416862812680 21.565185312840 31.713507813000 0.20 Si # 244: 16.491024062760 21.565185312840 36.787669063081 0.20 Si # 245: 21.565185312840 21.565185312840 41.861830313161 0.20 Si # 246: 26.639346562920 21.565185312840 46.935991563241 0.20 Si # 247: 1.268540312520 26.639346562920 26.639346562920 0.20 Si # 248: 6.342701562600 26.639346562920 31.713507813000 0.20 Si # 249: 11.416862812680 26.639346562920 36.787669063081 0.20 Si # 250: 16.491024062760 26.639346562920 41.861830313161 0.20 Si # 251: 21.565185312840 26.639346562920 46.935991563241 0.20 Si # 252: 26.639346562920 26.639346562920 52.010152813321 0.20 Si # 253: 6.342701562600 6.342701562600 1.268540312520 0.20 Si # 254: 11.416862812680 6.342701562600 6.342701562600 0.20 Si # 255: 16.491024062760 6.342701562600 11.416862812680 0.20 Si # 256: 21.565185312840 6.342701562600 16.491024062760 0.20 Si # 257: 26.639346562920 6.342701562600 21.565185312840 0.20 Si # 258: 31.713507813000 6.342701562600 26.639346562920 0.20 Si # 259: 6.342701562600 11.416862812680 6.342701562600 0.20 Si # 260: 11.416862812680 11.416862812680 11.416862812680 0.20 Si # 261: 16.491024062760 11.416862812680 16.491024062760 0.20 Si # 262: 21.565185312840 11.416862812680 21.565185312840 0.20 Si # 263: 26.639346562920 11.416862812680 26.639346562920 0.20 Si # 264: 31.713507813000 11.416862812680 31.713507813000 0.20 Si # 265: 6.342701562600 16.491024062760 11.416862812680 0.20 Si # 266: 11.416862812680 16.491024062760 16.491024062760 0.20 Si # 267: 16.491024062760 16.491024062760 21.565185312840 0.20 Si # 268: 21.565185312840 16.491024062760 26.639346562920 0.20 Si # 269: 26.639346562920 16.491024062760 31.713507813000 0.20 Si # 270: 31.713507813000 16.491024062760 36.787669063081 0.20 Si # 271: 6.342701562600 21.565185312840 16.491024062760 0.20 Si # 272: 11.416862812680 21.565185312840 21.565185312840 0.20 Si # 273: 16.491024062760 21.565185312840 26.639346562920 0.20 Si # 274: 21.565185312840 21.565185312840 31.713507813000 0.20 Si # 275: 26.639346562920 21.565185312840 36.787669063081 0.20 Si # 276: 31.713507813000 21.565185312840 41.861830313161 0.20 Si # 277: 6.342701562600 26.639346562920 21.565185312840 0.20 Si # 278: 11.416862812680 26.639346562920 26.639346562920 0.20 Si # 279: 16.491024062760 26.639346562920 31.713507813000 0.20 Si # 280: 21.565185312840 26.639346562920 36.787669063081 0.20 Si # 281: 26.639346562920 26.639346562920 41.861830313161 0.20 Si # 282: 31.713507813000 26.639346562920 46.935991563241 0.20 Si # 283: 6.342701562600 31.713507813000 26.639346562920 0.20 Si # 284: 11.416862812680 31.713507813000 31.713507813000 0.20 Si # 285: 16.491024062760 31.713507813000 36.787669063081 0.20 Si # 286: 21.565185312840 31.713507813000 41.861830313161 0.20 Si # 287: 26.639346562920 31.713507813000 46.935991563241 0.20 Si # 288: 31.713507813000 31.713507813000 52.010152813321 0.20 Si # 289: 11.416862812680 11.416862812680 1.268540312520 0.20 Si # 290: 16.491024062760 11.416862812680 6.342701562600 0.20 Si # 291: 21.565185312840 11.416862812680 11.416862812680 0.20 Si # 292: 26.639346562920 11.416862812680 16.491024062760 0.20 Si # 293: 31.713507813000 11.416862812680 21.565185312840 0.20 Si # 294: 36.787669063081 11.416862812680 26.639346562920 0.20 Si # 295: 11.416862812680 16.491024062760 6.342701562600 0.20 Si # 296: 16.491024062760 16.491024062760 11.416862812680 0.20 Si # 297: 21.565185312840 16.491024062760 16.491024062760 0.20 Si # 298: 26.639346562920 16.491024062760 21.565185312840 0.20 Si # 299: 31.713507813000 16.491024062760 26.639346562920 0.20 Si # 300: 36.787669063081 16.491024062760 31.713507813000 0.20 Si # 301: 11.416862812680 21.565185312840 11.416862812680 0.20 Si # 302: 16.491024062760 21.565185312840 16.491024062760 0.20 Si # 303: 21.565185312840 21.565185312840 21.565185312840 0.20 Si # 304: 26.639346562920 21.565185312840 26.639346562920 0.20 Si # 305: 31.713507813000 21.565185312840 31.713507813000 0.20 Si # 306: 36.787669063081 21.565185312840 36.787669063081 0.20 Si # 307: 11.416862812680 26.639346562920 16.491024062760 0.20 Si # 308: 16.491024062760 26.639346562920 21.565185312840 0.20 Si # 309: 21.565185312840 26.639346562920 26.639346562920 0.20 Si # 310: 26.639346562920 26.639346562920 31.713507813000 0.20 Si # 311: 31.713507813000 26.639346562920 36.787669063081 0.20 Si # 312: 36.787669063081 26.639346562920 41.861830313161 0.20 Si # 313: 11.416862812680 31.713507813000 21.565185312840 0.20 Si # 314: 16.491024062760 31.713507813000 26.639346562920 0.20 Si # 315: 21.565185312840 31.713507813000 31.713507813000 0.20 Si # 316: 26.639346562920 31.713507813000 36.787669063081 0.20 Si # 317: 31.713507813000 31.713507813000 41.861830313161 0.20 Si # 318: 36.787669063081 31.713507813000 46.935991563241 0.20 Si # 319: 11.416862812680 36.787669063081 26.639346562920 0.20 Si # 320: 16.491024062760 36.787669063081 31.713507813000 0.20 Si # 321: 21.565185312840 36.787669063081 36.787669063081 0.20 Si # 322: 26.639346562920 36.787669063081 41.861830313161 0.20 Si # 323: 31.713507813000 36.787669063081 46.935991563241 0.20 Si # 324: 36.787669063081 36.787669063081 52.010152813321 0.20 Si # 325: 16.491024062760 16.491024062760 1.268540312520 0.20 Si # 326: 21.565185312840 16.491024062760 6.342701562600 0.20 Si # 327: 26.639346562920 16.491024062760 11.416862812680 0.20 Si # 328: 31.713507813000 16.491024062760 16.491024062760 0.20 Si # 329: 36.787669063081 16.491024062760 21.565185312840 0.20 Si # 330: 41.861830313161 16.491024062760 26.639346562920 0.20 Si # 331: 16.491024062760 21.565185312840 6.342701562600 0.20 Si # 332: 21.565185312840 21.565185312840 11.416862812680 0.20 Si # 333: 26.639346562920 21.565185312840 16.491024062760 0.20 Si # 334: 31.713507813000 21.565185312840 21.565185312840 0.20 Si # 335: 36.787669063081 21.565185312840 26.639346562920 0.20 Si # 336: 41.861830313161 21.565185312840 31.713507813000 0.20 Si # 337: 16.491024062760 26.639346562920 11.416862812680 0.20 Si # 338: 21.565185312840 26.639346562920 16.491024062760 0.20 Si # 339: 26.639346562920 26.639346562920 21.565185312840 0.20 Si # 340: 31.713507813000 26.639346562920 26.639346562920 0.20 Si # 341: 36.787669063081 26.639346562920 31.713507813000 0.20 Si # 342: 41.861830313161 26.639346562920 36.787669063081 0.20 Si # 343: 16.491024062760 31.713507813000 16.491024062760 0.20 Si # 344: 21.565185312840 31.713507813000 21.565185312840 0.20 Si # 345: 26.639346562920 31.713507813000 26.639346562920 0.20 Si # 346: 31.713507813000 31.713507813000 31.713507813000 0.20 Si # 347: 36.787669063081 31.713507813000 36.787669063081 0.20 Si # 348: 41.861830313161 31.713507813000 41.861830313161 0.20 Si # 349: 16.491024062760 36.787669063081 21.565185312840 0.20 Si # 350: 21.565185312840 36.787669063081 26.639346562920 0.20 Si # 351: 26.639346562920 36.787669063081 31.713507813000 0.20 Si # 352: 31.713507813000 36.787669063081 36.787669063081 0.20 Si # 353: 36.787669063081 36.787669063081 41.861830313161 0.20 Si # 354: 41.861830313161 36.787669063081 46.935991563241 0.20 Si # 355: 16.491024062760 41.861830313161 26.639346562920 0.20 Si # 356: 21.565185312840 41.861830313161 31.713507813000 0.20 Si # 357: 26.639346562920 41.861830313161 36.787669063081 0.20 Si # 358: 31.713507813000 41.861830313161 41.861830313161 0.20 Si # 359: 36.787669063081 41.861830313161 46.935991563241 0.20 Si # 360: 41.861830313161 41.861830313161 52.010152813321 0.20 Si # 361: 21.565185312840 21.565185312840 1.268540312520 0.20 Si # 362: 26.639346562920 21.565185312840 6.342701562600 0.20 Si # 363: 31.713507813000 21.565185312840 11.416862812680 0.20 Si # 364: 36.787669063081 21.565185312840 16.491024062760 0.20 Si # 365: 41.861830313161 21.565185312840 21.565185312840 0.20 Si # 366: 46.935991563241 21.565185312840 26.639346562920 0.20 Si # 367: 21.565185312840 26.639346562920 6.342701562600 0.20 Si # 368: 26.639346562920 26.639346562920 11.416862812680 0.20 Si # 369: 31.713507813000 26.639346562920 16.491024062760 0.20 Si # 370: 36.787669063081 26.639346562920 21.565185312840 0.20 Si # 371: 41.861830313161 26.639346562920 26.639346562920 0.20 Si # 372: 46.935991563241 26.639346562920 31.713507813000 0.20 Si # 373: 21.565185312840 31.713507813000 11.416862812680 0.20 Si # 374: 26.639346562920 31.713507813000 16.491024062760 0.20 Si # 375: 31.713507813000 31.713507813000 21.565185312840 0.20 Si # 376: 36.787669063081 31.713507813000 26.639346562920 0.20 Si # 377: 41.861830313161 31.713507813000 31.713507813000 0.20 Si # 378: 46.935991563241 31.713507813000 36.787669063081 0.20 Si # 379: 21.565185312840 36.787669063081 16.491024062760 0.20 Si # 380: 26.639346562920 36.787669063081 21.565185312840 0.20 Si # 381: 31.713507813000 36.787669063081 26.639346562920 0.20 Si # 382: 36.787669063081 36.787669063081 31.713507813000 0.20 Si # 383: 41.861830313161 36.787669063081 36.787669063081 0.20 Si # 384: 46.935991563241 36.787669063081 41.861830313161 0.20 Si # 385: 21.565185312840 41.861830313161 21.565185312840 0.20 Si # 386: 26.639346562920 41.861830313161 26.639346562920 0.20 Si # 387: 31.713507813000 41.861830313161 31.713507813000 0.20 Si # 388: 36.787669063081 41.861830313161 36.787669063081 0.20 Si # 389: 41.861830313161 41.861830313161 41.861830313161 0.20 Si # 390: 46.935991563241 41.861830313161 46.935991563241 0.20 Si # 391: 21.565185312840 46.935991563241 26.639346562920 0.20 Si # 392: 26.639346562920 46.935991563241 31.713507813000 0.20 Si # 393: 31.713507813000 46.935991563241 36.787669063081 0.20 Si # 394: 36.787669063081 46.935991563241 41.861830313161 0.20 Si # 395: 41.861830313161 46.935991563241 46.935991563241 0.20 Si # 396: 46.935991563241 46.935991563241 52.010152813321 0.20 Si # 397: 26.639346562920 26.639346562920 1.268540312520 0.20 Si # 398: 31.713507813000 26.639346562920 6.342701562600 0.20 Si # 399: 36.787669063081 26.639346562920 11.416862812680 0.20 Si # 400: 41.861830313161 26.639346562920 16.491024062760 0.20 Si # 401: 46.935991563241 26.639346562920 21.565185312840 0.20 Si # 402: 52.010152813321 26.639346562920 26.639346562920 0.20 Si # 403: 26.639346562920 31.713507813000 6.342701562600 0.20 Si # 404: 31.713507813000 31.713507813000 11.416862812680 0.20 Si # 405: 36.787669063081 31.713507813000 16.491024062760 0.20 Si # 406: 41.861830313161 31.713507813000 21.565185312840 0.20 Si # 407: 46.935991563241 31.713507813000 26.639346562920 0.20 Si # 408: 52.010152813321 31.713507813000 31.713507813000 0.20 Si # 409: 26.639346562920 36.787669063081 11.416862812680 0.20 Si # 410: 31.713507813000 36.787669063081 16.491024062760 0.20 Si # 411: 36.787669063081 36.787669063081 21.565185312840 0.20 Si # 412: 41.861830313161 36.787669063081 26.639346562920 0.20 Si # 413: 46.935991563241 36.787669063081 31.713507813000 0.20 Si # 414: 52.010152813321 36.787669063081 36.787669063081 0.20 Si # 415: 26.639346562920 41.861830313161 16.491024062760 0.20 Si # 416: 31.713507813000 41.861830313161 21.565185312840 0.20 Si # 417: 36.787669063081 41.861830313161 26.639346562920 0.20 Si # 418: 41.861830313161 41.861830313161 31.713507813000 0.20 Si # 419: 46.935991563241 41.861830313161 36.787669063081 0.20 Si # 420: 52.010152813321 41.861830313161 41.861830313161 0.20 Si # 421: 26.639346562920 46.935991563241 21.565185312840 0.20 Si # 422: 31.713507813000 46.935991563241 26.639346562920 0.20 Si # 423: 36.787669063081 46.935991563241 31.713507813000 0.20 Si # 424: 41.861830313161 46.935991563241 36.787669063081 0.20 Si # 425: 46.935991563241 46.935991563241 41.861830313161 0.20 Si # 426: 52.010152813321 46.935991563241 46.935991563241 0.20 Si # 427: 26.639346562920 52.010152813321 26.639346562920 0.20 Si # 428: 31.713507813000 52.010152813321 31.713507813000 0.20 Si # 429: 36.787669063081 52.010152813321 36.787669063081 0.20 Si # 430: 41.861830313161 52.010152813321 41.861830313161 0.20 Si # 431: 46.935991563241 52.010152813321 46.935991563241 0.20 Si # 432: 52.010152813321 52.010152813321 52.010152813321 0.20 Cell volume =56438.6400 au. lattice vectors (a.u.) 30.444967500480 30.444967500480 0.000000000000 0.000000000000 30.444967500480 30.444967500480 30.444967500480 0.000000000000 30.444967500480 reciprocal basis (a.u.) 0.103189226710 0.103189226710 -0.103189226710 -0.103189226710 0.103189226710 0.103189226710 0.103189226710 -0.103189226710 0.103189226710 The point group of the crystal is the full cubic group The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 0 0 1 -1 -1 -1 1 0 0 0.00000 -0.08333 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 -0.08333 C2 4 -1 -1 -1 0 0 1 0 1 0 -0.08333 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 -0.08333 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 -0.08333 C3 8 0 1 0 -1 -1 -1 0 0 1 -0.08333 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 -0.08333 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 -0.08333 C3 12 0 0 1 0 1 0 -1 -1 -1 -0.08333 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 14 0 0 -1 -1 0 0 1 1 1 0.00000 0.08333 0.00000 C4 15 0 -1 0 1 1 1 -1 0 0 0.00000 0.00000 0.08333 C4 16 1 1 1 0 -1 0 0 0 -1 0.08333 0.00000 0.00000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 1 1 1 0 0 -1 0.00000 0.08333 0.00000 C2 19 1 1 1 -1 0 0 0 -1 0 0.00000 0.00000 0.08333 C4 20 0 -1 0 0 0 -1 1 1 1 0.08333 0.00000 0.00000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 22 1 1 1 0 0 -1 -1 0 0 0.00000 0.08333 0.00000 C4 23 -1 0 0 0 -1 0 1 1 1 0.00000 0.00000 0.08333 C2 24 0 0 -1 1 1 1 0 -1 0 0.08333 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 0 0 -1 1 1 1 -1 0 0 0.00000 0.08333 0.00000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.00000 0.00000 0.08333 IC2 28 1 1 1 0 0 -1 0 -1 0 0.08333 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.00000 0.08333 0.00000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.00000 0.00000 0.08333 IC3 32 0 -1 0 1 1 1 0 0 -1 0.08333 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.00000 0.08333 0.00000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.00000 0.00000 0.08333 IC3 36 0 0 -1 0 -1 0 1 1 1 0.08333 0.00000 0.00000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 -0.08333 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 -0.08333 IC4 40 -1 -1 -1 0 1 0 0 0 1 -0.08333 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 -0.08333 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 -0.08333 IC4 44 0 1 0 0 0 1 -1 -1 -1 -0.08333 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 -0.08333 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 -0.08333 IC2 48 0 0 1 -1 -1 -1 0 1 0 -0.08333 0.00000 0.00000 IC4 skipping symmetry check! TIME FOR CRYSTAL SYMMETRY DETERMINATION: 145.533 SECONDS EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 25.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 1.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-05 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann POTENITAL MIXING METHOD = pulay_kerker NUMBER OF BANDS FOR FFT = 8 GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 RANDOM DIAGONALIZATION STARTING = 0.500000 USING REAL-SPACE NON-LOCAL PROJECTION OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION OPTIMIZING FOR INSULATOR (DIRECT ENERGY MINIMIZATION) OPTIMIZING FFT: 8 BANDS SIMULTANEOUS ADDITIONAL OUTPUT: DIAGPERF ADDITIONAL OUTPUT: TIMING ADDITIONAL OUTPUT: DIAGCONV ================ JOB: SELF-CONSISTENT FIELD ===================== TIME FOR GSPACE SETUP: 12.157 SIZE OF POTENTIAL GSPACE = 14890 WITH FFT GRID 140 140 140 POTENTIALS : ------------ USING an FHI pseudopotential 2.00 2.00 0.00 atomic occupations vql0= 55.6688692537315148 8 nref 3.20000000000000018 rcut ave nmap= 6675.70370370370347 Nonlocal potential: ------------------ Number of projectors: 3456 NORMALIZED EWALD ENERGY =-140733.99296854 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) -3668.9362286627 **************** FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 -0.021-0.021-0.021 0.000000 0.000000 0.000000 2 -0.021-0.021 0.146 0.000000 0.000000 0.000000 3 -0.021-0.021 0.312 0.000000 0.000000 0.000000 4 -0.021-0.021 0.479 0.000000 0.000000 0.000000 5 -0.021-0.021 0.646 0.000000 0.000000 0.000000 6 -0.021-0.021 0.813 0.000000 0.000000 0.000000 7 -0.021 0.146-0.021 0.000000 0.000000 0.000000 8 -0.021 0.146 0.146 0.000000 0.000000 0.000000 9 -0.021 0.146 0.312 0.000000 0.000000 0.000000 10 -0.021 0.146 0.479 0.000000 0.000000 0.000000 11 -0.021 0.146 0.646 0.000000 0.000000 0.000000 12 -0.021 0.146 0.813 0.000000 0.000000 0.000000 13 -0.021 0.312-0.021 0.000000 0.000000 0.000000 14 -0.021 0.312 0.146 0.000000 0.000000 0.000000 15 -0.021 0.312 0.312 0.000000 0.000000 0.000000 16 -0.021 0.312 0.479 0.000000 0.000000 0.000000 17 -0.021 0.312 0.646 0.000000 0.000000 0.000000 18 -0.021 0.312 0.813 0.000000 0.000000 0.000000 19 -0.021 0.479-0.021 0.000000 0.000000 0.000000 20 -0.021 0.479 0.146 0.000000 0.000000 0.000000 21 -0.021 0.479 0.312 0.000000 0.000000 0.000000 22 -0.021 0.479 0.479 0.000000 0.000000 0.000000 23 -0.021 0.479 0.646 0.000000 0.000000 0.000000 24 -0.021 0.479 0.813 0.000000 0.000000 0.000000 25 -0.021 0.646-0.021 0.000000 0.000000 0.000000 26 -0.021 0.646 0.146 0.000000 0.000000 0.000000 27 -0.021 0.646 0.312 0.000000 0.000000 0.000000 28 -0.021 0.646 0.479 0.000000 0.000000 0.000000 29 -0.021 0.646 0.646 0.000000 0.000000 0.000000 30 -0.021 0.646 0.813 0.000000 0.000000 0.000000 31 -0.021 0.813-0.021 0.000000 0.000000 0.000000 32 -0.021 0.813 0.146 0.000000 0.000000 0.000000 33 -0.021 0.813 0.312 0.000000 0.000000 0.000000 34 -0.021 0.813 0.479 0.000000 0.000000 0.000000 35 -0.021 0.813 0.646 0.000000 0.000000 0.000000 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 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0.880486 0.931029 0.931029 0.931029 0.931029 0.931029 0.931029 0.940728 0.940728 0.940728 0.940728 0.940728 0.940728 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.968532 0.986742 0.986742 0.986742 0.986742 0.986742 0.986742 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.015535 1.034018 1.034018 1.034018 1.034018 1.034018 1.034018 1.047615 1.047615 441.970392227172852 CGEMIN TIME BEFORE ITERATION 1 TOTAL ENERGY = -3048.8878845541 1 TIME FOR ETOTAL: 0.006 iteration 1 total energy estimated error [Ryd]= 170.112 2 CGEMIN # H*Psi AFTER ITERATION 1 599.731860876083374 CGEMIN TIME BEFORE ITERATION 2 TOTAL ENERGY = -3330.1536575559 2 TIME FOR ETOTAL: 0.051 iteration 2 total energy estimated error [Ryd]= 54.1064 3 CGEMIN # H*Psi AFTER ITERATION 2 718.970361471176147 CGEMIN TIME BEFORE ITERATION 3 TOTAL ENERGY = -3393.6377152751 3 TIME FOR ETOTAL: 0.005 iteration 3 total energy estimated error [Ryd]= 9.30583 5 CGEMIN # H*Psi AFTER ITERATION 3 893.130514860153198 CGEMIN TIME BEFORE ITERATION 4 TOTAL ENERGY = -3408.3007617282 4 TIME FOR ETOTAL: 0.005 iteration 4 total energy estimated error [Ryd]= 2.54057 7 CGEMIN # H*Psi AFTER ITERATION 4 1069.05850040912628 CGEMIN TIME BEFORE ITERATION 5 TOTAL ENERGY = -3411.2916168854 5 TIME FOR ETOTAL: 0.005 iteration 5 total energy estimated error [Ryd]= 2.23374 9 CGEMIN # H*Psi AFTER ITERATION 5 DOING OCC. SPACE DIAG in parallel OCC. SPACE SIZE 864 PROCESSOR GRID 8 x 8 BLOCKSIZE 54 TIME FOR MATRIX-MATRIX: 116.816669, MFLOPS= 1288.104613 MINIMIZATION TOOK 6 ITERATIONS AND 898.553 SECONDS vxc0= -0.687314797542335709 FINAL EIGENVALUES (WITHOUT VXC0): KPOINT: 1 -0.312028 -0.294330 -0.290921 -0.286421 -0.282531 -0.278077 -0.271862 -0.240721 -0.240402 -0.238814 -0.238646 -0.237070 -0.236880 -0.227398 -0.216507 -0.215742 -0.214697 -0.213261 -0.211552 -0.210895 -0.209442 -0.206546 -0.202326 -0.198548 -0.194381 -0.188623 -0.165246 -0.162878 -0.162219 -0.161586 -0.158549 -0.158200 -0.157220 -0.157153 -0.155457 -0.155310 -0.154786 -0.154548 -0.154149 -0.153287 -0.152210 -0.151915 -0.151373 -0.149304 -0.147847 -0.139480 -0.136848 -0.135856 -0.135069 -0.134319 -0.133817 -0.132877 -0.131843 -0.130545 -0.129393 -0.129068 -0.127129 -0.124587 -0.120317 -0.115870 -0.093444 -0.093100 -0.091856 -0.088706 -0.087655 -0.086148 -0.085750 -0.084874 -0.083643 -0.082373 -0.082227 -0.081822 -0.081324 -0.080380 -0.079867 -0.079262 -0.077893 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0.651728 0.652759 0.653079 0.653649 0.654048 0.654992 0.655278 0.655826 0.656617 0.657052 0.658215 0.658322 0.658966 0.659088 0.660271 0.660734 0.660905 0.661800 0.662080 0.662330 0.662637 0.662910 0.663524 0.663848 0.663958 0.664537 0.664720 0.665334 0.665994 0.666242 0.666795 0.666939 0.667228 0.668470 0.668789 0.679139 0.682457 0.683345 0.685999 0.686303 0.686567 0.686943 0.688719 0.688891 0.689875 0.690521 0.691610 0.691859 0.695275 0.695591 0.697627 0.697764 0.697937 0.698106 0.699228 0.699697 0.700705 0.701014 0.702260 0.702700 0.702884 0.703506 0.705320 0.707345 0.707982 0.709621 0.711003 0.711948 0.712095 0.712481 0.712748 0.713554 0.715852 0.716795 0.732986 0.734405 0.735648 0.736717 0.737764 0.738199 0.777166 0.777956 0.780729 0.789952 0.794228 0.795143 0.795816 0.796281 0.797455 0.797643 0.798504 0.803973 0.805742 0.806391 0.806781 0.807490 0.807915 0.808651 0.811069 0.812641 0.812907 0.814029 0.814669 0.816260 0.842100 0.842345 0.846154 0.846636 0.851597 0.852004 0.856808 0.858411 0.858773 0.859109 0.859229 0.859368 0.859917 0.903621 0.906385 0.906708 0.939528 0.939759 0.940138 0.940404 0.940677 0.943404 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 0 LARGEST POTENTIAL DIFFERENCE: 0.00000 WITH KINETIC ENERGY: 99.612194 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 593.2088575414 0.00000000 HXC CORRECTION = 238.8624436910 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 1312.7142568942 0.00000000 IONIC ENERGY = -858.8545172075 0.00000000 NONLOCAL ENERGY = -99.5133258362 0.00000000 HARTREE ENERGY = 197.0989266638 0.00000000 EXCHANGE CORRELATION = -1030.0264715222 0.00000000 ------------------------------------------------------- ALPHA TERM = 736.3144863596 0.00000000 EWALD TERM = -3668.9362286627 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -3411.2028733111 0.00000000 TOTAL ENERGY = -3411.2028733111 0.00000000 TIME FOR ETOTAL: 0.006 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds FFT time = 291.4740 NL time = 350.4727 occ space time = 13.4116 other cg time = 27.4734 other scf time = 27.7138 overlap cg time = 87.1404 mzgemm m*m*len = 116.9546 init diag = 40.7368 total = 955.3774 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 -1.269 -1.269 -1.269 -0.0043712406 -0.0043712406 -0.0043712406 2 3.806 -1.269 3.806 0.0186853408 -0.0142336996 0.0186853408 3 8.880 -1.269 8.880 0.0200468734 -0.0070894446 0.0200468734 4 13.954 -1.269 13.954 0.0009374637 -0.0081896980 0.0009374637 5 19.028 -1.269 19.028 -0.0100688873 0.0053671297 -0.0100688873 6 24.102 -1.269 24.102 -0.0252295500 0.0035374485 -0.0252295500 7 -1.269 3.806 3.806 -0.0142336996 0.0186853408 0.0186853408 8 3.806 3.806 8.880 0.0082297133 0.0082297133 0.0376069092 9 8.880 3.806 13.954 -0.0019491053 0.0042854222 0.0218750435 10 13.954 3.806 19.028 -0.0089686659 0.0154327433 0.0134208583 11 19.028 3.806 24.102 -0.0315746658 0.0172673624 -0.0052311641 12 24.102 3.806 29.176 -0.0350583601 0.0269787635 -0.0028022043 13 -1.269 8.880 8.880 -0.0070894446 0.0200468734 0.0200468734 14 3.806 8.880 13.954 0.0042854222 -0.0019491053 0.0218750435 15 8.880 8.880 19.028 0.0060602557 0.0060602557 0.0163579667 16 13.954 8.880 24.102 -0.0124729573 0.0054930728 0.0003085981 17 19.028 8.880 29.176 -0.0238434401 0.0187975377 -0.0012129603 18 24.102 8.880 34.251 -0.0269576888 0.0294104909 0.0026423315 19 -1.269 13.954 13.954 -0.0081896980 0.0009374637 0.0009374637 20 3.806 13.954 19.028 0.0154327433 -0.0089686659 0.0134208583 21 8.880 13.954 24.102 0.0054930728 -0.0124729573 0.0003085981 22 13.954 13.954 29.176 -0.0018056390 -0.0018056390 0.0011965462 23 19.028 13.954 34.251 -0.0124552334 0.0123577382 0.0019124283 24 24.102 13.954 39.325 -0.0166502219 0.0217759428 0.0003990815 25 -1.269 19.028 19.028 0.0053671297 -0.0100688873 -0.0100688873 26 3.806 19.028 24.102 0.0172673624 -0.0315746658 -0.0052311641 27 8.880 19.028 29.176 0.0187975377 -0.0238434401 -0.0012129603 28 13.954 19.028 34.251 0.0123577382 -0.0124552334 0.0019124283 29 19.028 19.028 39.325 0.0004536981 0.0004536981 -0.0033474760 30 24.102 19.028 44.399 -0.0148922676 -0.0015349052 -0.0214031390 31 -1.269 24.102 24.102 0.0035374485 -0.0252295500 -0.0252295500 32 3.806 24.102 29.176 0.0269787635 -0.0350583601 -0.0028022043 33 8.880 24.102 34.251 0.0294104909 -0.0269576888 0.0026423315 34 13.954 24.102 39.325 0.0217759428 -0.0166502219 0.0003990815 35 19.028 24.102 44.399 -0.0015349052 -0.0148922676 -0.0214031390 36 24.102 24.102 49.473 -0.0049235509 -0.0049235509 -0.0288507094 37 3.806 3.806 -1.269 0.0186853408 0.0186853408 -0.0142336996 38 8.880 3.806 3.806 0.0376069092 0.0082297133 0.0082297133 39 13.954 3.806 8.880 0.0218750435 0.0042854222 -0.0019491053 40 19.028 3.806 13.954 0.0134208583 0.0154327433 -0.0089686659 41 24.102 3.806 19.028 -0.0052311641 0.0172673624 -0.0315746658 42 29.176 3.806 24.102 -0.0028022043 0.0269787635 -0.0350583601 43 3.806 8.880 3.806 0.0082297133 0.0376069092 0.0082297133 44 8.880 8.880 8.880 0.0156018405 0.0156018405 0.0156018405 45 13.954 8.880 13.954 0.0121112295 0.0230513461 0.0121112295 46 19.028 8.880 19.028 -0.0081956881 0.0228541001 -0.0081956881 47 24.102 8.880 24.102 -0.0150824319 0.0363800312 -0.0150824319 48 29.176 8.880 29.176 -0.0126646633 0.0466276594 -0.0126646633 49 3.806 13.954 8.880 0.0042854222 0.0218750435 -0.0019491053 50 8.880 13.954 13.954 0.0230513461 0.0121112295 0.0121112295 51 13.954 13.954 19.028 0.0077954740 0.0077954740 -0.0040771786 52 19.028 13.954 24.102 -0.0004960102 0.0192742565 -0.0093527512 53 24.102 13.954 29.176 -0.0070482982 0.0333151854 -0.0108235888 54 29.176 13.954 34.251 -0.0056166078 0.0424662647 -0.0078799318 55 3.806 19.028 13.954 0.0154327433 0.0134208583 -0.0089686659 56 8.880 19.028 19.028 0.0228541001 -0.0081956881 -0.0081956881 57 13.954 19.028 24.102 0.0192742565 -0.0004960102 -0.0093527512 58 19.028 19.028 29.176 0.0112743634 0.0112743634 -0.0084355227 59 24.102 19.028 34.251 0.0036679766 0.0246633605 -0.0093433917 60 29.176 19.028 39.325 -0.0064435030 0.0223700135 -0.0217639172 61 3.806 24.102 19.028 0.0172673624 -0.0052311641 -0.0315746658 62 8.880 24.102 24.102 0.0363800312 -0.0150824319 -0.0150824319 63 13.954 24.102 29.176 0.0333151854 -0.0070482982 -0.0108235888 64 19.028 24.102 34.251 0.0246633605 0.0036679766 -0.0093433917 65 24.102 24.102 39.325 0.0054966924 0.0054966924 -0.0258859799 66 29.176 24.102 44.399 0.0070918842 0.0149130087 -0.0315044579 67 3.806 29.176 24.102 0.0269787635 -0.0028022043 -0.0350583601 68 8.880 29.176 29.176 0.0466276594 -0.0126646633 -0.0126646633 69 13.954 29.176 34.251 0.0424662647 -0.0056166078 -0.0078799318 70 19.028 29.176 39.325 0.0223700135 -0.0064435030 -0.0217639172 71 24.102 29.176 44.399 0.0149130087 0.0070918842 -0.0315044579 72 29.176 29.176 49.473 0.0052621159 0.0052621159 -0.0497464953 73 8.880 8.880 -1.269 0.0200468734 0.0200468734 -0.0070894446 74 13.954 8.880 3.806 0.0218750435 -0.0019491053 0.0042854222 75 19.028 8.880 8.880 0.0163579667 0.0060602557 0.0060602557 76 24.102 8.880 13.954 0.0003085981 0.0054930728 -0.0124729573 77 29.176 8.880 19.028 -0.0012129603 0.0187975377 -0.0238434401 78 34.251 8.880 24.102 0.0026423315 0.0294104909 -0.0269576888 79 8.880 13.954 3.806 -0.0019491053 0.0218750435 0.0042854222 80 13.954 13.954 8.880 0.0121112295 0.0121112295 0.0230513461 81 19.028 13.954 13.954 -0.0040771786 0.0077954740 0.0077954740 82 24.102 13.954 19.028 -0.0093527512 0.0192742565 -0.0004960102 83 29.176 13.954 24.102 -0.0108235888 0.0333151854 -0.0070482982 84 34.251 13.954 29.176 -0.0078799318 0.0424662647 -0.0056166078 85 8.880 19.028 8.880 0.0060602557 0.0163579667 0.0060602557 86 13.954 19.028 13.954 0.0077954740 -0.0040771786 0.0077954740 87 19.028 19.028 19.028 0.0032525624 0.0032525624 0.0032525624 88 24.102 19.028 24.102 -0.0013743816 0.0143176984 -0.0013743816 89 29.176 19.028 29.176 -0.0035461923 0.0280694135 -0.0035461923 90 34.251 19.028 34.251 -0.0121877182 0.0257516545 -0.0121877182 91 8.880 24.102 13.954 0.0054930728 0.0003085981 -0.0124729573 92 13.954 24.102 19.028 0.0192742565 -0.0093527512 -0.0004960102 93 19.028 24.102 24.102 0.0143176984 -0.0013743816 -0.0013743816 94 24.102 24.102 29.176 0.0095647355 0.0095647355 -0.0011039286 95 29.176 24.102 34.251 -0.0042062733 0.0113949060 -0.0134420790 96 34.251 24.102 39.325 -0.0012481412 0.0210321344 -0.0143059919 97 8.880 29.176 19.028 0.0187975377 -0.0012129603 -0.0238434401 98 13.954 29.176 24.102 0.0333151854 -0.0108235888 -0.0070482982 99 19.028 29.176 29.176 0.0280694135 -0.0035461923 -0.0035461923 100 24.102 29.176 34.251 0.0113949060 -0.0042062733 -0.0134420790 101 29.176 29.176 39.325 0.0091755674 0.0091755674 -0.0184539214 102 34.251 29.176 44.399 0.0009283764 0.0073325313 -0.0353470553 103 8.880 34.251 24.102 0.0294104909 0.0026423315 -0.0269576888 104 13.954 34.251 29.176 0.0424662647 -0.0078799318 -0.0056166078 105 19.028 34.251 34.251 0.0257516545 -0.0121877182 -0.0121877182 106 24.102 34.251 39.325 0.0210321344 -0.0012481412 -0.0143059919 107 29.176 34.251 44.399 0.0073325313 0.0009283764 -0.0353470553 108 34.251 34.251 49.473 0.0107801231 0.0107801231 -0.0423581368 109 13.954 13.954 -1.269 0.0009374637 0.0009374637 -0.0081896980 110 19.028 13.954 3.806 0.0134208583 -0.0089686659 0.0154327433 111 24.102 13.954 8.880 0.0003085981 -0.0124729573 0.0054930728 112 29.176 13.954 13.954 0.0011965462 -0.0018056390 -0.0018056390 113 34.251 13.954 19.028 0.0019124283 0.0123577382 -0.0124552334 114 39.325 13.954 24.102 0.0003990815 0.0217759428 -0.0166502219 115 13.954 19.028 3.806 -0.0089686659 0.0134208583 0.0154327433 116 19.028 19.028 8.880 -0.0081956881 -0.0081956881 0.0228541001 117 24.102 19.028 13.954 -0.0093527512 -0.0004960102 0.0192742565 118 29.176 19.028 19.028 -0.0084355227 0.0112743634 0.0112743634 119 34.251 19.028 24.102 -0.0093433917 0.0246633605 0.0036679766 120 39.325 19.028 29.176 -0.0217639172 0.0223700135 -0.0064435030 121 13.954 24.102 8.880 -0.0124729573 0.0003085981 0.0054930728 122 19.028 24.102 13.954 -0.0004960102 -0.0093527512 0.0192742565 123 24.102 24.102 19.028 -0.0013743816 -0.0013743816 0.0143176984 124 29.176 24.102 24.102 -0.0011039286 0.0095647355 0.0095647355 125 34.251 24.102 29.176 -0.0134420790 0.0113949060 -0.0042062733 126 39.325 24.102 34.251 -0.0143059919 0.0210321344 -0.0012481412 127 13.954 29.176 13.954 -0.0018056390 0.0011965462 -0.0018056390 128 19.028 29.176 19.028 0.0112743634 -0.0084355227 0.0112743634 129 24.102 29.176 24.102 0.0095647355 -0.0011039286 0.0095647355 130 29.176 29.176 29.176 -0.0022084225 -0.0022084225 -0.0022084225 131 34.251 29.176 34.251 -0.0020580891 0.0111734182 -0.0020580891 132 39.325 29.176 39.325 -0.0147669483 0.0099283415 -0.0147669483 133 13.954 34.251 19.028 0.0123577382 0.0019124283 -0.0124552334 134 19.028 34.251 24.102 0.0246633605 -0.0093433917 0.0036679766 135 24.102 34.251 29.176 0.0113949060 -0.0134420790 -0.0042062733 136 29.176 34.251 34.251 0.0111734182 -0.0020580891 -0.0020580891 137 34.251 34.251 39.325 -0.0005483513 -0.0005483513 -0.0188904658 138 39.325 34.251 44.399 -0.0007774231 0.0097983022 -0.0243215636 139 13.954 39.325 24.102 0.0217759428 0.0003990815 -0.0166502219 140 19.028 39.325 29.176 0.0223700135 -0.0217639172 -0.0064435030 141 24.102 39.325 34.251 0.0210321344 -0.0143059919 -0.0012481412 142 29.176 39.325 39.325 0.0099283415 -0.0147669483 -0.0147669483 143 34.251 39.325 44.399 0.0097983022 -0.0007774231 -0.0243215636 144 39.325 39.325 49.473 0.0096580594 0.0096580594 -0.0311324158 145 19.028 19.028 -1.269 -0.0100688873 -0.0100688873 0.0053671297 146 24.102 19.028 3.806 -0.0052311641 -0.0315746658 0.0172673624 147 29.176 19.028 8.880 -0.0012129603 -0.0238434401 0.0187975377 148 34.251 19.028 13.954 0.0019124283 -0.0124552334 0.0123577382 149 39.325 19.028 19.028 -0.0033474760 0.0004536981 0.0004536981 150 44.399 19.028 24.102 -0.0214031390 -0.0015349052 -0.0148922676 151 19.028 24.102 3.806 -0.0315746658 -0.0052311641 0.0172673624 152 24.102 24.102 8.880 -0.0150824319 -0.0150824319 0.0363800312 153 29.176 24.102 13.954 -0.0108235888 -0.0070482982 0.0333151854 154 34.251 24.102 19.028 -0.0093433917 0.0036679766 0.0246633605 155 39.325 24.102 24.102 -0.0258859799 0.0054966924 0.0054966924 156 44.399 24.102 29.176 -0.0315044579 0.0149130087 0.0070918842 157 19.028 29.176 8.880 -0.0238434401 -0.0012129603 0.0187975377 158 24.102 29.176 13.954 -0.0070482982 -0.0108235888 0.0333151854 159 29.176 29.176 19.028 -0.0035461923 -0.0035461923 0.0280694135 160 34.251 29.176 24.102 -0.0134420790 -0.0042062733 0.0113949060 161 39.325 29.176 29.176 -0.0184539214 0.0091755674 0.0091755674 162 44.399 29.176 34.251 -0.0353470553 0.0073325313 0.0009283764 163 19.028 34.251 13.954 -0.0124552334 0.0019124283 0.0123577382 164 24.102 34.251 19.028 0.0036679766 -0.0093433917 0.0246633605 165 29.176 34.251 24.102 -0.0042062733 -0.0134420790 0.0113949060 166 34.251 34.251 29.176 -0.0020580891 -0.0020580891 0.0111734182 167 39.325 34.251 34.251 -0.0188904658 -0.0005483513 -0.0005483513 168 44.399 34.251 39.325 -0.0243215636 0.0097983022 -0.0007774231 169 19.028 39.325 19.028 0.0004536981 -0.0033474760 0.0004536981 170 24.102 39.325 24.102 0.0054966924 -0.0258859799 0.0054966924 171 29.176 39.325 29.176 0.0091755674 -0.0184539214 0.0091755674 172 34.251 39.325 34.251 -0.0005483513 -0.0188904658 -0.0005483513 173 39.325 39.325 39.325 -0.0045947422 -0.0045947422 -0.0045947422 174 44.399 39.325 44.399 -0.0099828645 0.0052405729 -0.0099828645 175 19.028 44.399 24.102 -0.0015349052 -0.0214031390 -0.0148922676 176 24.102 44.399 29.176 0.0149130087 -0.0315044579 0.0070918842 177 29.176 44.399 34.251 0.0073325313 -0.0353470553 0.0009283764 178 34.251 44.399 39.325 0.0097983022 -0.0243215636 -0.0007774231 179 39.325 44.399 44.399 0.0052405729 -0.0099828645 -0.0099828645 180 44.399 44.399 49.473 -0.0008475952 -0.0008475952 -0.0172696201 181 24.102 24.102 -1.269 -0.0252295500 -0.0252295500 0.0035374485 182 29.176 24.102 3.806 -0.0028022043 -0.0350583601 0.0269787635 183 34.251 24.102 8.880 0.0026423315 -0.0269576888 0.0294104909 184 39.325 24.102 13.954 0.0003990815 -0.0166502219 0.0217759428 185 44.399 24.102 19.028 -0.0214031390 -0.0148922676 -0.0015349052 186 49.473 24.102 24.102 -0.0288507094 -0.0049235509 -0.0049235509 187 24.102 29.176 3.806 -0.0350583601 -0.0028022043 0.0269787635 188 29.176 29.176 8.880 -0.0126646633 -0.0126646633 0.0466276594 189 34.251 29.176 13.954 -0.0078799318 -0.0056166078 0.0424662647 190 39.325 29.176 19.028 -0.0217639172 -0.0064435030 0.0223700135 191 44.399 29.176 24.102 -0.0315044579 0.0070918842 0.0149130087 192 49.473 29.176 29.176 -0.0497464953 0.0052621159 0.0052621159 193 24.102 34.251 8.880 -0.0269576888 0.0026423315 0.0294104909 194 29.176 34.251 13.954 -0.0056166078 -0.0078799318 0.0424662647 195 34.251 34.251 19.028 -0.0121877182 -0.0121877182 0.0257516545 196 39.325 34.251 24.102 -0.0143059919 -0.0012481412 0.0210321344 197 44.399 34.251 29.176 -0.0353470553 0.0009283764 0.0073325313 198 49.473 34.251 34.251 -0.0423581368 0.0107801231 0.0107801231 199 24.102 39.325 13.954 -0.0166502219 0.0003990815 0.0217759428 200 29.176 39.325 19.028 -0.0064435030 -0.0217639172 0.0223700135 201 34.251 39.325 24.102 -0.0012481412 -0.0143059919 0.0210321344 202 39.325 39.325 29.176 -0.0147669483 -0.0147669483 0.0099283415 203 44.399 39.325 34.251 -0.0243215636 -0.0007774231 0.0097983022 204 49.473 39.325 39.325 -0.0311324158 0.0096580594 0.0096580594 205 24.102 44.399 19.028 -0.0148922676 -0.0214031390 -0.0015349052 206 29.176 44.399 24.102 0.0070918842 -0.0315044579 0.0149130087 207 34.251 44.399 29.176 0.0009283764 -0.0353470553 0.0073325313 208 39.325 44.399 34.251 -0.0007774231 -0.0243215636 0.0097983022 209 44.399 44.399 39.325 -0.0099828645 -0.0099828645 0.0052405729 210 49.473 44.399 44.399 -0.0172696201 -0.0008475952 -0.0008475952 211 24.102 49.473 24.102 -0.0049235509 -0.0288507094 -0.0049235509 212 29.176 49.473 29.176 0.0052621159 -0.0497464953 0.0052621159 213 34.251 49.473 34.251 0.0107801231 -0.0423581368 0.0107801231 214 39.325 49.473 39.325 0.0096580594 -0.0311324158 0.0096580594 215 44.399 49.473 44.399 -0.0008475952 -0.0172696201 -0.0008475952 216 49.473 49.473 49.473 -0.0199291523 -0.0199291523 -0.0199291523 217 1.269 1.269 1.269 0.0043712406 0.0043712406 0.0043712406 218 6.343 1.269 6.343 0.0252295500 -0.0035374485 0.0252295500 219 11.417 1.269 11.417 0.0100688873 -0.0053671297 0.0100688873 220 16.491 1.269 16.491 -0.0009374637 0.0081896980 -0.0009374637 221 21.565 1.269 21.565 -0.0200468734 0.0070894446 -0.0200468734 222 26.639 1.269 26.639 -0.0186853408 0.0142336996 -0.0186853408 223 1.269 6.343 6.343 -0.0035374485 0.0252295500 0.0252295500 224 6.343 6.343 11.417 0.0049235509 0.0049235509 0.0288507094 225 11.417 6.343 16.491 0.0015349052 0.0148922676 0.0214031390 226 16.491 6.343 21.565 -0.0217759428 0.0166502219 -0.0003990815 227 21.565 6.343 26.639 -0.0294104909 0.0269576888 -0.0026423315 228 26.639 6.343 31.714 -0.0269787635 0.0350583601 0.0028022043 229 1.269 11.417 11.417 -0.0053671297 0.0100688873 0.0100688873 230 6.343 11.417 16.491 0.0148922676 0.0015349052 0.0214031390 231 11.417 11.417 21.565 -0.0004536981 -0.0004536981 0.0033474760 232 16.491 11.417 26.639 -0.0123577382 0.0124552334 -0.0019124283 233 21.565 11.417 31.714 -0.0187975377 0.0238434401 0.0012129603 234 26.639 11.417 36.788 -0.0172673624 0.0315746658 0.0052311641 235 1.269 16.491 16.491 0.0081896980 -0.0009374637 -0.0009374637 236 6.343 16.491 21.565 0.0166502219 -0.0217759428 -0.0003990815 237 11.417 16.491 26.639 0.0124552334 -0.0123577382 -0.0019124283 238 16.491 16.491 31.714 0.0018056390 0.0018056390 -0.0011965462 239 21.565 16.491 36.788 -0.0054930728 0.0124729573 -0.0003085981 240 26.639 16.491 41.862 -0.0154327433 0.0089686659 -0.0134208583 241 1.269 21.565 21.565 0.0070894446 -0.0200468734 -0.0200468734 242 6.343 21.565 26.639 0.0269576888 -0.0294104909 -0.0026423315 243 11.417 21.565 31.714 0.0238434401 -0.0187975377 0.0012129603 244 16.491 21.565 36.788 0.0124729573 -0.0054930728 -0.0003085981 245 21.565 21.565 41.862 -0.0060602557 -0.0060602557 -0.0163579667 246 26.639 21.565 46.936 -0.0042854222 0.0019491053 -0.0218750435 247 1.269 26.639 26.639 0.0142336996 -0.0186853408 -0.0186853408 248 6.343 26.639 31.714 0.0350583601 -0.0269787635 0.0028022043 249 11.417 26.639 36.788 0.0315746658 -0.0172673624 0.0052311641 250 16.491 26.639 41.862 0.0089686659 -0.0154327433 -0.0134208583 251 21.565 26.639 46.936 0.0019491053 -0.0042854222 -0.0218750435 252 26.639 26.639 52.010 -0.0082297133 -0.0082297133 -0.0376069092 253 6.343 6.343 1.269 0.0252295500 0.0252295500 -0.0035374485 254 11.417 6.343 6.343 0.0288507094 0.0049235509 0.0049235509 255 16.491 6.343 11.417 0.0214031390 0.0148922676 0.0015349052 256 21.565 6.343 16.491 -0.0003990815 0.0166502219 -0.0217759428 257 26.639 6.343 21.565 -0.0026423315 0.0269576888 -0.0294104909 258 31.714 6.343 26.639 0.0028022043 0.0350583601 -0.0269787635 259 6.343 11.417 6.343 0.0049235509 0.0288507094 0.0049235509 260 11.417 11.417 11.417 0.0199291523 0.0199291523 0.0199291523 261 16.491 11.417 16.491 0.0008475952 0.0172696201 0.0008475952 262 21.565 11.417 21.565 -0.0096580594 0.0311324158 -0.0096580594 263 26.639 11.417 26.639 -0.0107801231 0.0423581368 -0.0107801231 264 31.714 11.417 31.714 -0.0052621159 0.0497464953 -0.0052621159 265 6.343 16.491 11.417 0.0148922676 0.0214031390 0.0015349052 266 11.417 16.491 16.491 0.0172696201 0.0008475952 0.0008475952 267 16.491 16.491 21.565 0.0099828645 0.0099828645 -0.0052405729 268 21.565 16.491 26.639 0.0007774231 0.0243215636 -0.0097983022 269 26.639 16.491 31.714 -0.0009283764 0.0353470553 -0.0073325313 270 31.714 16.491 36.788 -0.0070918842 0.0315044579 -0.0149130087 271 6.343 21.565 16.491 0.0166502219 -0.0003990815 -0.0217759428 272 11.417 21.565 21.565 0.0311324158 -0.0096580594 -0.0096580594 273 16.491 21.565 26.639 0.0243215636 0.0007774231 -0.0097983022 274 21.565 21.565 31.714 0.0147669483 0.0147669483 -0.0099283415 275 26.639 21.565 36.788 0.0012481412 0.0143059919 -0.0210321344 276 31.714 21.565 41.862 0.0064435030 0.0217639172 -0.0223700135 277 6.343 26.639 21.565 0.0269576888 -0.0026423315 -0.0294104909 278 11.417 26.639 26.639 0.0423581368 -0.0107801231 -0.0107801231 279 16.491 26.639 31.714 0.0353470553 -0.0009283764 -0.0073325313 280 21.565 26.639 36.788 0.0143059919 0.0012481412 -0.0210321344 281 26.639 26.639 41.862 0.0121877182 0.0121877182 -0.0257516545 282 31.714 26.639 46.936 0.0056166078 0.0078799318 -0.0424662647 283 6.343 31.714 26.639 0.0350583601 0.0028022043 -0.0269787635 284 11.417 31.714 31.714 0.0497464953 -0.0052621159 -0.0052621159 285 16.491 31.714 36.788 0.0315044579 -0.0070918842 -0.0149130087 286 21.565 31.714 41.862 0.0217639172 0.0064435030 -0.0223700135 287 26.639 31.714 46.936 0.0078799318 0.0056166078 -0.0424662647 288 31.714 31.714 52.010 0.0126646633 0.0126646633 -0.0466276594 289 11.417 11.417 1.269 0.0100688873 0.0100688873 -0.0053671297 290 16.491 11.417 6.343 0.0214031390 0.0015349052 0.0148922676 291 21.565 11.417 11.417 0.0033474760 -0.0004536981 -0.0004536981 292 26.639 11.417 16.491 -0.0019124283 0.0124552334 -0.0123577382 293 31.714 11.417 21.565 0.0012129603 0.0238434401 -0.0187975377 294 36.788 11.417 26.639 0.0052311641 0.0315746658 -0.0172673624 295 11.417 16.491 6.343 0.0015349052 0.0214031390 0.0148922676 296 16.491 16.491 11.417 0.0008475952 0.0008475952 0.0172696201 297 21.565 16.491 16.491 -0.0052405729 0.0099828645 0.0099828645 298 26.639 16.491 21.565 -0.0097983022 0.0243215636 0.0007774231 299 31.714 16.491 26.639 -0.0073325313 0.0353470553 -0.0009283764 300 36.788 16.491 31.714 -0.0149130087 0.0315044579 -0.0070918842 301 11.417 21.565 11.417 -0.0004536981 0.0033474760 -0.0004536981 302 16.491 21.565 16.491 0.0099828645 -0.0052405729 0.0099828645 303 21.565 21.565 21.565 0.0045947422 0.0045947422 0.0045947422 304 26.639 21.565 26.639 0.0005483513 0.0188904658 0.0005483513 305 31.714 21.565 31.714 -0.0091755674 0.0184539214 -0.0091755674 306 36.788 21.565 36.788 -0.0054966924 0.0258859799 -0.0054966924 307 11.417 26.639 16.491 0.0124552334 -0.0019124283 -0.0123577382 308 16.491 26.639 21.565 0.0243215636 -0.0097983022 0.0007774231 309 21.565 26.639 26.639 0.0188904658 0.0005483513 0.0005483513 310 26.639 26.639 31.714 0.0020580891 0.0020580891 -0.0111734182 311 31.714 26.639 36.788 0.0042062733 0.0134420790 -0.0113949060 312 36.788 26.639 41.862 -0.0036679766 0.0093433917 -0.0246633605 313 11.417 31.714 21.565 0.0238434401 0.0012129603 -0.0187975377 314 16.491 31.714 26.639 0.0353470553 -0.0073325313 -0.0009283764 315 21.565 31.714 31.714 0.0184539214 -0.0091755674 -0.0091755674 316 26.639 31.714 36.788 0.0134420790 0.0042062733 -0.0113949060 317 31.714 31.714 41.862 0.0035461923 0.0035461923 -0.0280694135 318 36.788 31.714 46.936 0.0070482982 0.0108235888 -0.0333151854 319 11.417 36.788 26.639 0.0315746658 0.0052311641 -0.0172673624 320 16.491 36.788 31.714 0.0315044579 -0.0149130087 -0.0070918842 321 21.565 36.788 36.788 0.0258859799 -0.0054966924 -0.0054966924 322 26.639 36.788 41.862 0.0093433917 -0.0036679766 -0.0246633605 323 31.714 36.788 46.936 0.0108235888 0.0070482982 -0.0333151854 324 36.788 36.788 52.010 0.0150824319 0.0150824319 -0.0363800312 325 16.491 16.491 1.269 -0.0009374637 -0.0009374637 0.0081896980 326 21.565 16.491 6.343 -0.0003990815 -0.0217759428 0.0166502219 327 26.639 16.491 11.417 -0.0019124283 -0.0123577382 0.0124552334 328 31.714 16.491 16.491 -0.0011965462 0.0018056390 0.0018056390 329 36.788 16.491 21.565 -0.0003085981 0.0124729573 -0.0054930728 330 41.862 16.491 26.639 -0.0134208583 0.0089686659 -0.0154327433 331 16.491 21.565 6.343 -0.0217759428 -0.0003990815 0.0166502219 332 21.565 21.565 11.417 -0.0096580594 -0.0096580594 0.0311324158 333 26.639 21.565 16.491 -0.0097983022 0.0007774231 0.0243215636 334 31.714 21.565 21.565 -0.0099283415 0.0147669483 0.0147669483 335 36.788 21.565 26.639 -0.0210321344 0.0143059919 0.0012481412 336 41.862 21.565 31.714 -0.0223700135 0.0217639172 0.0064435030 337 16.491 26.639 11.417 -0.0123577382 -0.0019124283 0.0124552334 338 21.565 26.639 16.491 0.0007774231 -0.0097983022 0.0243215636 339 26.639 26.639 21.565 0.0005483513 0.0005483513 0.0188904658 340 31.714 26.639 26.639 -0.0111734182 0.0020580891 0.0020580891 341 36.788 26.639 31.714 -0.0113949060 0.0134420790 0.0042062733 342 41.862 26.639 36.788 -0.0246633605 0.0093433917 -0.0036679766 343 16.491 31.714 16.491 0.0018056390 -0.0011965462 0.0018056390 344 21.565 31.714 21.565 0.0147669483 -0.0099283415 0.0147669483 345 26.639 31.714 26.639 0.0020580891 -0.0111734182 0.0020580891 346 31.714 31.714 31.714 0.0022084225 0.0022084225 0.0022084225 347 36.788 31.714 36.788 -0.0095647355 0.0011039286 -0.0095647355 348 41.862 31.714 41.862 -0.0112743634 0.0084355227 -0.0112743634 349 16.491 36.788 21.565 0.0124729573 -0.0003085981 -0.0054930728 350 21.565 36.788 26.639 0.0143059919 -0.0210321344 0.0012481412 351 26.639 36.788 31.714 0.0134420790 -0.0113949060 0.0042062733 352 31.714 36.788 36.788 0.0011039286 -0.0095647355 -0.0095647355 353 36.788 36.788 41.862 0.0013743816 0.0013743816 -0.0143176984 354 41.862 36.788 46.936 0.0004960102 0.0093527512 -0.0192742565 355 16.491 41.862 26.639 0.0089686659 -0.0134208583 -0.0154327433 356 21.565 41.862 31.714 0.0217639172 -0.0223700135 0.0064435030 357 26.639 41.862 36.788 0.0093433917 -0.0246633605 -0.0036679766 358 31.714 41.862 41.862 0.0084355227 -0.0112743634 -0.0112743634 359 36.788 41.862 46.936 0.0093527512 0.0004960102 -0.0192742565 360 41.862 41.862 52.010 0.0081956881 0.0081956881 -0.0228541001 361 21.565 21.565 1.269 -0.0200468734 -0.0200468734 0.0070894446 362 26.639 21.565 6.343 -0.0026423315 -0.0294104909 0.0269576888 363 31.714 21.565 11.417 0.0012129603 -0.0187975377 0.0238434401 364 36.788 21.565 16.491 -0.0003085981 -0.0054930728 0.0124729573 365 41.862 21.565 21.565 -0.0163579667 -0.0060602557 -0.0060602557 366 46.936 21.565 26.639 -0.0218750435 0.0019491053 -0.0042854222 367 21.565 26.639 6.343 -0.0294104909 -0.0026423315 0.0269576888 368 26.639 26.639 11.417 -0.0107801231 -0.0107801231 0.0423581368 369 31.714 26.639 16.491 -0.0073325313 -0.0009283764 0.0353470553 370 36.788 26.639 21.565 -0.0210321344 0.0012481412 0.0143059919 371 41.862 26.639 26.639 -0.0257516545 0.0121877182 0.0121877182 372 46.936 26.639 31.714 -0.0424662647 0.0078799318 0.0056166078 373 21.565 31.714 11.417 -0.0187975377 0.0012129603 0.0238434401 374 26.639 31.714 16.491 -0.0009283764 -0.0073325313 0.0353470553 375 31.714 31.714 21.565 -0.0091755674 -0.0091755674 0.0184539214 376 36.788 31.714 26.639 -0.0113949060 0.0042062733 0.0134420790 377 41.862 31.714 31.714 -0.0280694135 0.0035461923 0.0035461923 378 46.936 31.714 36.788 -0.0333151854 0.0108235888 0.0070482982 379 21.565 36.788 16.491 -0.0054930728 -0.0003085981 0.0124729573 380 26.639 36.788 21.565 0.0012481412 -0.0210321344 0.0143059919 381 31.714 36.788 26.639 0.0042062733 -0.0113949060 0.0134420790 382 36.788 36.788 31.714 -0.0095647355 -0.0095647355 0.0011039286 383 41.862 36.788 36.788 -0.0143176984 0.0013743816 0.0013743816 384 46.936 36.788 41.862 -0.0192742565 0.0093527512 0.0004960102 385 21.565 41.862 21.565 -0.0060602557 -0.0163579667 -0.0060602557 386 26.639 41.862 26.639 0.0121877182 -0.0257516545 0.0121877182 387 31.714 41.862 31.714 0.0035461923 -0.0280694135 0.0035461923 388 36.788 41.862 36.788 0.0013743816 -0.0143176984 0.0013743816 389 41.862 41.862 41.862 -0.0032525624 -0.0032525624 -0.0032525624 390 46.936 41.862 46.936 -0.0077954740 0.0040771786 -0.0077954740 391 21.565 46.936 26.639 0.0019491053 -0.0218750435 -0.0042854222 392 26.639 46.936 31.714 0.0078799318 -0.0424662647 0.0056166078 393 31.714 46.936 36.788 0.0108235888 -0.0333151854 0.0070482982 394 36.788 46.936 41.862 0.0093527512 -0.0192742565 0.0004960102 395 41.862 46.936 46.936 0.0040771786 -0.0077954740 -0.0077954740 396 46.936 46.936 52.010 -0.0121112295 -0.0121112295 -0.0230513461 397 26.639 26.639 1.269 -0.0186853408 -0.0186853408 0.0142336996 398 31.714 26.639 6.343 0.0028022043 -0.0269787635 0.0350583601 399 36.788 26.639 11.417 0.0052311641 -0.0172673624 0.0315746658 400 41.862 26.639 16.491 -0.0134208583 -0.0154327433 0.0089686659 401 46.936 26.639 21.565 -0.0218750435 -0.0042854222 0.0019491053 402 52.010 26.639 26.639 -0.0376069092 -0.0082297133 -0.0082297133 403 26.639 31.714 6.343 -0.0269787635 0.0028022043 0.0350583601 404 31.714 31.714 11.417 -0.0052621159 -0.0052621159 0.0497464953 405 36.788 31.714 16.491 -0.0149130087 -0.0070918842 0.0315044579 406 41.862 31.714 21.565 -0.0223700135 0.0064435030 0.0217639172 407 46.936 31.714 26.639 -0.0424662647 0.0056166078 0.0078799318 408 52.010 31.714 31.714 -0.0466276594 0.0126646633 0.0126646633 409 26.639 36.788 11.417 -0.0172673624 0.0052311641 0.0315746658 410 31.714 36.788 16.491 -0.0070918842 -0.0149130087 0.0315044579 411 36.788 36.788 21.565 -0.0054966924 -0.0054966924 0.0258859799 412 41.862 36.788 26.639 -0.0246633605 -0.0036679766 0.0093433917 413 46.936 36.788 31.714 -0.0333151854 0.0070482982 0.0108235888 414 52.010 36.788 36.788 -0.0363800312 0.0150824319 0.0150824319 415 26.639 41.862 16.491 -0.0154327433 -0.0134208583 0.0089686659 416 31.714 41.862 21.565 0.0064435030 -0.0223700135 0.0217639172 417 36.788 41.862 26.639 -0.0036679766 -0.0246633605 0.0093433917 418 41.862 41.862 31.714 -0.0112743634 -0.0112743634 0.0084355227 419 46.936 41.862 36.788 -0.0192742565 0.0004960102 0.0093527512 420 52.010 41.862 41.862 -0.0228541001 0.0081956881 0.0081956881 421 26.639 46.936 21.565 -0.0042854222 -0.0218750435 0.0019491053 422 31.714 46.936 26.639 0.0056166078 -0.0424662647 0.0078799318 423 36.788 46.936 31.714 0.0070482982 -0.0333151854 0.0108235888 424 41.862 46.936 36.788 0.0004960102 -0.0192742565 0.0093527512 425 46.936 46.936 41.862 -0.0077954740 -0.0077954740 0.0040771786 426 52.010 46.936 46.936 -0.0230513461 -0.0121112295 -0.0121112295 427 26.639 52.010 26.639 -0.0082297133 -0.0376069092 -0.0082297133 428 31.714 52.010 31.714 0.0126646633 -0.0466276594 0.0126646633 429 36.788 52.010 36.788 0.0150824319 -0.0363800312 0.0150824319 430 41.862 52.010 41.862 0.0081956881 -0.0228541001 0.0081956881 431 46.936 52.010 46.936 -0.0121112295 -0.0230513461 -0.0121112295 432 52.010 52.010 52.010 -0.0156018405 -0.0156018405 -0.0156018405 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -21.30271825-21.30271825-21.30271825 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -5.55258 -5.55258 -5.55258 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 1595.31 TOTAL ELAPSED COMPUTING TIME: 1742.23