PARATEC RELEASE 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 RUN Sun Jan 12 11:31:55 2003 ON 256 PROCESSORS Lattice information ------------------- atomic positions relative to lattice vectors: Si # 1: -0.020833333333 -0.020833333333 -0.020833333333 0.20 Si # 2: -0.020833333333 -0.020833333333 0.145833333333 0.20 Si # 3: -0.020833333333 -0.020833333333 0.312500000000 0.20 Si # 4: -0.020833333333 -0.020833333333 0.479166666667 0.20 Si # 5: -0.020833333333 -0.020833333333 0.645833333333 0.20 Si # 6: -0.020833333333 -0.020833333333 0.812500000000 0.20 Si # 7: -0.020833333333 0.145833333333 -0.020833333333 0.20 Si # 8: -0.020833333333 0.145833333333 0.145833333333 0.20 Si # 9: -0.020833333333 0.145833333333 0.312500000000 0.20 Si # 10: -0.020833333333 0.145833333333 0.479166666667 0.20 Si # 11: -0.020833333333 0.145833333333 0.645833333333 0.20 Si # 12: -0.020833333333 0.145833333333 0.812500000000 0.20 Si # 13: -0.020833333333 0.312500000000 -0.020833333333 0.20 Si # 14: -0.020833333333 0.312500000000 0.145833333333 0.20 Si # 15: -0.020833333333 0.312500000000 0.312500000000 0.20 Si # 16: -0.020833333333 0.312500000000 0.479166666667 0.20 Si # 17: -0.020833333333 0.312500000000 0.645833333333 0.20 Si # 18: -0.020833333333 0.312500000000 0.812500000000 0.20 Si # 19: -0.020833333333 0.479166666667 -0.020833333333 0.20 Si # 20: -0.020833333333 0.479166666667 0.145833333333 0.20 Si # 21: -0.020833333333 0.479166666667 0.312500000000 0.20 Si # 22: -0.020833333333 0.479166666667 0.479166666667 0.20 Si # 23: -0.020833333333 0.479166666667 0.645833333333 0.20 Si # 24: -0.020833333333 0.479166666667 0.812500000000 0.20 Si # 25: -0.020833333333 0.645833333333 -0.020833333333 0.20 Si # 26: -0.020833333333 0.645833333333 0.145833333333 0.20 Si # 27: -0.020833333333 0.645833333333 0.312500000000 0.20 Si # 28: -0.020833333333 0.645833333333 0.479166666667 0.20 Si # 29: -0.020833333333 0.645833333333 0.645833333333 0.20 Si # 30: -0.020833333333 0.645833333333 0.812500000000 0.20 Si # 31: -0.020833333333 0.812500000000 -0.020833333333 0.20 Si # 32: -0.020833333333 0.812500000000 0.145833333333 0.20 Si # 33: -0.020833333333 0.812500000000 0.312500000000 0.20 Si # 34: -0.020833333333 0.812500000000 0.479166666667 0.20 Si # 35: -0.020833333333 0.812500000000 0.645833333333 0.20 Si # 36: -0.020833333333 0.812500000000 0.812500000000 0.20 Si # 37: 0.145833333333 -0.020833333333 -0.020833333333 0.20 Si # 38: 0.145833333333 -0.020833333333 0.145833333333 0.20 Si # 39: 0.145833333333 -0.020833333333 0.312500000000 0.20 Si # 40: 0.145833333333 -0.020833333333 0.479166666667 0.20 Si # 41: 0.145833333333 -0.020833333333 0.645833333333 0.20 Si # 42: 0.145833333333 -0.020833333333 0.812500000000 0.20 Si # 43: 0.145833333333 0.145833333333 -0.020833333333 0.20 Si # 44: 0.145833333333 0.145833333333 0.145833333333 0.20 Si # 45: 0.145833333333 0.145833333333 0.312500000000 0.20 Si # 46: 0.145833333333 0.145833333333 0.479166666667 0.20 Si # 47: 0.145833333333 0.145833333333 0.645833333333 0.20 Si # 48: 0.145833333333 0.145833333333 0.812500000000 0.20 Si # 49: 0.145833333333 0.312500000000 -0.020833333333 0.20 Si # 50: 0.145833333333 0.312500000000 0.145833333333 0.20 Si # 51: 0.145833333333 0.312500000000 0.312500000000 0.20 Si # 52: 0.145833333333 0.312500000000 0.479166666667 0.20 Si # 53: 0.145833333333 0.312500000000 0.645833333333 0.20 Si # 54: 0.145833333333 0.312500000000 0.812500000000 0.20 Si # 55: 0.145833333333 0.479166666667 -0.020833333333 0.20 Si # 56: 0.145833333333 0.479166666667 0.145833333333 0.20 Si # 57: 0.145833333333 0.479166666667 0.312500000000 0.20 Si # 58: 0.145833333333 0.479166666667 0.479166666667 0.20 Si # 59: 0.145833333333 0.479166666667 0.645833333333 0.20 Si # 60: 0.145833333333 0.479166666667 0.812500000000 0.20 Si # 61: 0.145833333333 0.645833333333 -0.020833333333 0.20 Si # 62: 0.145833333333 0.645833333333 0.145833333333 0.20 Si # 63: 0.145833333333 0.645833333333 0.312500000000 0.20 Si # 64: 0.145833333333 0.645833333333 0.479166666667 0.20 Si # 65: 0.145833333333 0.645833333333 0.645833333333 0.20 Si # 66: 0.145833333333 0.645833333333 0.812500000000 0.20 Si # 67: 0.145833333333 0.812500000000 -0.020833333333 0.20 Si # 68: 0.145833333333 0.812500000000 0.145833333333 0.20 Si # 69: 0.145833333333 0.812500000000 0.312500000000 0.20 Si # 70: 0.145833333333 0.812500000000 0.479166666667 0.20 Si # 71: 0.145833333333 0.812500000000 0.645833333333 0.20 Si # 72: 0.145833333333 0.812500000000 0.812500000000 0.20 Si # 73: 0.312500000000 -0.020833333333 -0.020833333333 0.20 Si # 74: 0.312500000000 -0.020833333333 0.145833333333 0.20 Si # 75: 0.312500000000 -0.020833333333 0.312500000000 0.20 Si # 76: 0.312500000000 -0.020833333333 0.479166666667 0.20 Si # 77: 0.312500000000 -0.020833333333 0.645833333333 0.20 Si # 78: 0.312500000000 -0.020833333333 0.812500000000 0.20 Si # 79: 0.312500000000 0.145833333333 -0.020833333333 0.20 Si # 80: 0.312500000000 0.145833333333 0.145833333333 0.20 Si # 81: 0.312500000000 0.145833333333 0.312500000000 0.20 Si # 82: 0.312500000000 0.145833333333 0.479166666667 0.20 Si # 83: 0.312500000000 0.145833333333 0.645833333333 0.20 Si # 84: 0.312500000000 0.145833333333 0.812500000000 0.20 Si # 85: 0.312500000000 0.312500000000 -0.020833333333 0.20 Si # 86: 0.312500000000 0.312500000000 0.145833333333 0.20 Si # 87: 0.312500000000 0.312500000000 0.312500000000 0.20 Si # 88: 0.312500000000 0.312500000000 0.479166666667 0.20 Si # 89: 0.312500000000 0.312500000000 0.645833333333 0.20 Si # 90: 0.312500000000 0.312500000000 0.812500000000 0.20 Si # 91: 0.312500000000 0.479166666667 -0.020833333333 0.20 Si # 92: 0.312500000000 0.479166666667 0.145833333333 0.20 Si # 93: 0.312500000000 0.479166666667 0.312500000000 0.20 Si # 94: 0.312500000000 0.479166666667 0.479166666667 0.20 Si # 95: 0.312500000000 0.479166666667 0.645833333333 0.20 Si # 96: 0.312500000000 0.479166666667 0.812500000000 0.20 Si # 97: 0.312500000000 0.645833333333 -0.020833333333 0.20 Si # 98: 0.312500000000 0.645833333333 0.145833333333 0.20 Si # 99: 0.312500000000 0.645833333333 0.312500000000 0.20 Si # 100: 0.312500000000 0.645833333333 0.479166666667 0.20 Si # 101: 0.312500000000 0.645833333333 0.645833333333 0.20 Si # 102: 0.312500000000 0.645833333333 0.812500000000 0.20 Si # 103: 0.312500000000 0.812500000000 -0.020833333333 0.20 Si # 104: 0.312500000000 0.812500000000 0.145833333333 0.20 Si # 105: 0.312500000000 0.812500000000 0.312500000000 0.20 Si # 106: 0.312500000000 0.812500000000 0.479166666667 0.20 Si # 107: 0.312500000000 0.812500000000 0.645833333333 0.20 Si # 108: 0.312500000000 0.812500000000 0.812500000000 0.20 Si # 109: 0.479166666667 -0.020833333333 -0.020833333333 0.20 Si # 110: 0.479166666667 -0.020833333333 0.145833333333 0.20 Si # 111: 0.479166666667 -0.020833333333 0.312500000000 0.20 Si # 112: 0.479166666667 -0.020833333333 0.479166666667 0.20 Si # 113: 0.479166666667 -0.020833333333 0.645833333333 0.20 Si # 114: 0.479166666667 -0.020833333333 0.812500000000 0.20 Si # 115: 0.479166666667 0.145833333333 -0.020833333333 0.20 Si # 116: 0.479166666667 0.145833333333 0.145833333333 0.20 Si # 117: 0.479166666667 0.145833333333 0.312500000000 0.20 Si # 118: 0.479166666667 0.145833333333 0.479166666667 0.20 Si # 119: 0.479166666667 0.145833333333 0.645833333333 0.20 Si # 120: 0.479166666667 0.145833333333 0.812500000000 0.20 Si # 121: 0.479166666667 0.312500000000 -0.020833333333 0.20 Si # 122: 0.479166666667 0.312500000000 0.145833333333 0.20 Si # 123: 0.479166666667 0.312500000000 0.312500000000 0.20 Si # 124: 0.479166666667 0.312500000000 0.479166666667 0.20 Si # 125: 0.479166666667 0.312500000000 0.645833333333 0.20 Si # 126: 0.479166666667 0.312500000000 0.812500000000 0.20 Si # 127: 0.479166666667 0.479166666667 -0.020833333333 0.20 Si # 128: 0.479166666667 0.479166666667 0.145833333333 0.20 Si # 129: 0.479166666667 0.479166666667 0.312500000000 0.20 Si # 130: 0.479166666667 0.479166666667 0.479166666667 0.20 Si # 131: 0.479166666667 0.479166666667 0.645833333333 0.20 Si # 132: 0.479166666667 0.479166666667 0.812500000000 0.20 Si # 133: 0.479166666667 0.645833333333 -0.020833333333 0.20 Si # 134: 0.479166666667 0.645833333333 0.145833333333 0.20 Si # 135: 0.479166666667 0.645833333333 0.312500000000 0.20 Si # 136: 0.479166666667 0.645833333333 0.479166666667 0.20 Si # 137: 0.479166666667 0.645833333333 0.645833333333 0.20 Si # 138: 0.479166666667 0.645833333333 0.812500000000 0.20 Si # 139: 0.479166666667 0.812500000000 -0.020833333333 0.20 Si # 140: 0.479166666667 0.812500000000 0.145833333333 0.20 Si # 141: 0.479166666667 0.812500000000 0.312500000000 0.20 Si # 142: 0.479166666667 0.812500000000 0.479166666667 0.20 Si # 143: 0.479166666667 0.812500000000 0.645833333333 0.20 Si # 144: 0.479166666667 0.812500000000 0.812500000000 0.20 Si # 145: 0.645833333333 -0.020833333333 -0.020833333333 0.20 Si # 146: 0.645833333333 -0.020833333333 0.145833333333 0.20 Si # 147: 0.645833333333 -0.020833333333 0.312500000000 0.20 Si # 148: 0.645833333333 -0.020833333333 0.479166666667 0.20 Si # 149: 0.645833333333 -0.020833333333 0.645833333333 0.20 Si # 150: 0.645833333333 -0.020833333333 0.812500000000 0.20 Si # 151: 0.645833333333 0.145833333333 -0.020833333333 0.20 Si # 152: 0.645833333333 0.145833333333 0.145833333333 0.20 Si # 153: 0.645833333333 0.145833333333 0.312500000000 0.20 Si # 154: 0.645833333333 0.145833333333 0.479166666667 0.20 Si # 155: 0.645833333333 0.145833333333 0.645833333333 0.20 Si # 156: 0.645833333333 0.145833333333 0.812500000000 0.20 Si # 157: 0.645833333333 0.312500000000 -0.020833333333 0.20 Si # 158: 0.645833333333 0.312500000000 0.145833333333 0.20 Si # 159: 0.645833333333 0.312500000000 0.312500000000 0.20 Si # 160: 0.645833333333 0.312500000000 0.479166666667 0.20 Si # 161: 0.645833333333 0.312500000000 0.645833333333 0.20 Si # 162: 0.645833333333 0.312500000000 0.812500000000 0.20 Si # 163: 0.645833333333 0.479166666667 -0.020833333333 0.20 Si # 164: 0.645833333333 0.479166666667 0.145833333333 0.20 Si # 165: 0.645833333333 0.479166666667 0.312500000000 0.20 Si # 166: 0.645833333333 0.479166666667 0.479166666667 0.20 Si # 167: 0.645833333333 0.479166666667 0.645833333333 0.20 Si # 168: 0.645833333333 0.479166666667 0.812500000000 0.20 Si # 169: 0.645833333333 0.645833333333 -0.020833333333 0.20 Si # 170: 0.645833333333 0.645833333333 0.145833333333 0.20 Si # 171: 0.645833333333 0.645833333333 0.312500000000 0.20 Si # 172: 0.645833333333 0.645833333333 0.479166666667 0.20 Si # 173: 0.645833333333 0.645833333333 0.645833333333 0.20 Si # 174: 0.645833333333 0.645833333333 0.812500000000 0.20 Si # 175: 0.645833333333 0.812500000000 -0.020833333333 0.20 Si # 176: 0.645833333333 0.812500000000 0.145833333333 0.20 Si # 177: 0.645833333333 0.812500000000 0.312500000000 0.20 Si # 178: 0.645833333333 0.812500000000 0.479166666667 0.20 Si # 179: 0.645833333333 0.812500000000 0.645833333333 0.20 Si # 180: 0.645833333333 0.812500000000 0.812500000000 0.20 Si # 181: 0.812500000000 -0.020833333333 -0.020833333333 0.20 Si # 182: 0.812500000000 -0.020833333333 0.145833333333 0.20 Si # 183: 0.812500000000 -0.020833333333 0.312500000000 0.20 Si # 184: 0.812500000000 -0.020833333333 0.479166666667 0.20 Si # 185: 0.812500000000 -0.020833333333 0.645833333333 0.20 Si # 186: 0.812500000000 -0.020833333333 0.812500000000 0.20 Si # 187: 0.812500000000 0.145833333333 -0.020833333333 0.20 Si # 188: 0.812500000000 0.145833333333 0.145833333333 0.20 Si # 189: 0.812500000000 0.145833333333 0.312500000000 0.20 Si # 190: 0.812500000000 0.145833333333 0.479166666667 0.20 Si # 191: 0.812500000000 0.145833333333 0.645833333333 0.20 Si # 192: 0.812500000000 0.145833333333 0.812500000000 0.20 Si # 193: 0.812500000000 0.312500000000 -0.020833333333 0.20 Si # 194: 0.812500000000 0.312500000000 0.145833333333 0.20 Si # 195: 0.812500000000 0.312500000000 0.312500000000 0.20 Si # 196: 0.812500000000 0.312500000000 0.479166666667 0.20 Si # 197: 0.812500000000 0.312500000000 0.645833333333 0.20 Si # 198: 0.812500000000 0.312500000000 0.812500000000 0.20 Si # 199: 0.812500000000 0.479166666667 -0.020833333333 0.20 Si # 200: 0.812500000000 0.479166666667 0.145833333333 0.20 Si # 201: 0.812500000000 0.479166666667 0.312500000000 0.20 Si # 202: 0.812500000000 0.479166666667 0.479166666667 0.20 Si # 203: 0.812500000000 0.479166666667 0.645833333333 0.20 Si # 204: 0.812500000000 0.479166666667 0.812500000000 0.20 Si # 205: 0.812500000000 0.645833333333 -0.020833333333 0.20 Si # 206: 0.812500000000 0.645833333333 0.145833333333 0.20 Si # 207: 0.812500000000 0.645833333333 0.312500000000 0.20 Si # 208: 0.812500000000 0.645833333333 0.479166666667 0.20 Si # 209: 0.812500000000 0.645833333333 0.645833333333 0.20 Si # 210: 0.812500000000 0.645833333333 0.812500000000 0.20 Si # 211: 0.812500000000 0.812500000000 -0.020833333333 0.20 Si # 212: 0.812500000000 0.812500000000 0.145833333333 0.20 Si # 213: 0.812500000000 0.812500000000 0.312500000000 0.20 Si # 214: 0.812500000000 0.812500000000 0.479166666667 0.20 Si # 215: 0.812500000000 0.812500000000 0.645833333333 0.20 Si # 216: 0.812500000000 0.812500000000 0.812500000000 0.20 Si # 217: 0.020833333333 0.020833333333 0.020833333333 0.20 Si # 218: 0.020833333333 0.020833333333 0.187500000000 0.20 Si # 219: 0.020833333333 0.020833333333 0.354166666667 0.20 Si # 220: 0.020833333333 0.020833333333 0.520833333333 0.20 Si # 221: 0.020833333333 0.020833333333 0.687500000000 0.20 Si # 222: 0.020833333333 0.020833333333 0.854166666667 0.20 Si # 223: 0.020833333333 0.187500000000 0.020833333333 0.20 Si # 224: 0.020833333333 0.187500000000 0.187500000000 0.20 Si # 225: 0.020833333333 0.187500000000 0.354166666667 0.20 Si # 226: 0.020833333333 0.187500000000 0.520833333333 0.20 Si # 227: 0.020833333333 0.187500000000 0.687500000000 0.20 Si # 228: 0.020833333333 0.187500000000 0.854166666667 0.20 Si # 229: 0.020833333333 0.354166666667 0.020833333333 0.20 Si # 230: 0.020833333333 0.354166666667 0.187500000000 0.20 Si # 231: 0.020833333333 0.354166666667 0.354166666667 0.20 Si # 232: 0.020833333333 0.354166666667 0.520833333333 0.20 Si # 233: 0.020833333333 0.354166666667 0.687500000000 0.20 Si # 234: 0.020833333333 0.354166666667 0.854166666667 0.20 Si # 235: 0.020833333333 0.520833333333 0.020833333333 0.20 Si # 236: 0.020833333333 0.520833333333 0.187500000000 0.20 Si # 237: 0.020833333333 0.520833333333 0.354166666667 0.20 Si # 238: 0.020833333333 0.520833333333 0.520833333333 0.20 Si # 239: 0.020833333333 0.520833333333 0.687500000000 0.20 Si # 240: 0.020833333333 0.520833333333 0.854166666667 0.20 Si # 241: 0.020833333333 0.687500000000 0.020833333333 0.20 Si # 242: 0.020833333333 0.687500000000 0.187500000000 0.20 Si # 243: 0.020833333333 0.687500000000 0.354166666667 0.20 Si # 244: 0.020833333333 0.687500000000 0.520833333333 0.20 Si # 245: 0.020833333333 0.687500000000 0.687500000000 0.20 Si # 246: 0.020833333333 0.687500000000 0.854166666667 0.20 Si # 247: 0.020833333333 0.854166666667 0.020833333333 0.20 Si # 248: 0.020833333333 0.854166666667 0.187500000000 0.20 Si # 249: 0.020833333333 0.854166666667 0.354166666667 0.20 Si # 250: 0.020833333333 0.854166666667 0.520833333333 0.20 Si # 251: 0.020833333333 0.854166666667 0.687500000000 0.20 Si # 252: 0.020833333333 0.854166666667 0.854166666667 0.20 Si # 253: 0.187500000000 0.020833333333 0.020833333333 0.20 Si # 254: 0.187500000000 0.020833333333 0.187500000000 0.20 Si # 255: 0.187500000000 0.020833333333 0.354166666667 0.20 Si # 256: 0.187500000000 0.020833333333 0.520833333333 0.20 Si # 257: 0.187500000000 0.020833333333 0.687500000000 0.20 Si # 258: 0.187500000000 0.020833333333 0.854166666667 0.20 Si # 259: 0.187500000000 0.187500000000 0.020833333333 0.20 Si # 260: 0.187500000000 0.187500000000 0.187500000000 0.20 Si # 261: 0.187500000000 0.187500000000 0.354166666667 0.20 Si # 262: 0.187500000000 0.187500000000 0.520833333333 0.20 Si # 263: 0.187500000000 0.187500000000 0.687500000000 0.20 Si # 264: 0.187500000000 0.187500000000 0.854166666667 0.20 Si # 265: 0.187500000000 0.354166666667 0.020833333333 0.20 Si # 266: 0.187500000000 0.354166666667 0.187500000000 0.20 Si # 267: 0.187500000000 0.354166666667 0.354166666667 0.20 Si # 268: 0.187500000000 0.354166666667 0.520833333333 0.20 Si # 269: 0.187500000000 0.354166666667 0.687500000000 0.20 Si # 270: 0.187500000000 0.354166666667 0.854166666667 0.20 Si # 271: 0.187500000000 0.520833333333 0.020833333333 0.20 Si # 272: 0.187500000000 0.520833333333 0.187500000000 0.20 Si # 273: 0.187500000000 0.520833333333 0.354166666667 0.20 Si # 274: 0.187500000000 0.520833333333 0.520833333333 0.20 Si # 275: 0.187500000000 0.520833333333 0.687500000000 0.20 Si # 276: 0.187500000000 0.520833333333 0.854166666667 0.20 Si # 277: 0.187500000000 0.687500000000 0.020833333333 0.20 Si # 278: 0.187500000000 0.687500000000 0.187500000000 0.20 Si # 279: 0.187500000000 0.687500000000 0.354166666667 0.20 Si # 280: 0.187500000000 0.687500000000 0.520833333333 0.20 Si # 281: 0.187500000000 0.687500000000 0.687500000000 0.20 Si # 282: 0.187500000000 0.687500000000 0.854166666667 0.20 Si # 283: 0.187500000000 0.854166666667 0.020833333333 0.20 Si # 284: 0.187500000000 0.854166666667 0.187500000000 0.20 Si # 285: 0.187500000000 0.854166666667 0.354166666667 0.20 Si # 286: 0.187500000000 0.854166666667 0.520833333333 0.20 Si # 287: 0.187500000000 0.854166666667 0.687500000000 0.20 Si # 288: 0.187500000000 0.854166666667 0.854166666667 0.20 Si # 289: 0.354166666667 0.020833333333 0.020833333333 0.20 Si # 290: 0.354166666667 0.020833333333 0.187500000000 0.20 Si # 291: 0.354166666667 0.020833333333 0.354166666667 0.20 Si # 292: 0.354166666667 0.020833333333 0.520833333333 0.20 Si # 293: 0.354166666667 0.020833333333 0.687500000000 0.20 Si # 294: 0.354166666667 0.020833333333 0.854166666667 0.20 Si # 295: 0.354166666667 0.187500000000 0.020833333333 0.20 Si # 296: 0.354166666667 0.187500000000 0.187500000000 0.20 Si # 297: 0.354166666667 0.187500000000 0.354166666667 0.20 Si # 298: 0.354166666667 0.187500000000 0.520833333333 0.20 Si # 299: 0.354166666667 0.187500000000 0.687500000000 0.20 Si # 300: 0.354166666667 0.187500000000 0.854166666667 0.20 Si # 301: 0.354166666667 0.354166666667 0.020833333333 0.20 Si # 302: 0.354166666667 0.354166666667 0.187500000000 0.20 Si # 303: 0.354166666667 0.354166666667 0.354166666667 0.20 Si # 304: 0.354166666667 0.354166666667 0.520833333333 0.20 Si # 305: 0.354166666667 0.354166666667 0.687500000000 0.20 Si # 306: 0.354166666667 0.354166666667 0.854166666667 0.20 Si # 307: 0.354166666667 0.520833333333 0.020833333333 0.20 Si # 308: 0.354166666667 0.520833333333 0.187500000000 0.20 Si # 309: 0.354166666667 0.520833333333 0.354166666667 0.20 Si # 310: 0.354166666667 0.520833333333 0.520833333333 0.20 Si # 311: 0.354166666667 0.520833333333 0.687500000000 0.20 Si # 312: 0.354166666667 0.520833333333 0.854166666667 0.20 Si # 313: 0.354166666667 0.687500000000 0.020833333333 0.20 Si # 314: 0.354166666667 0.687500000000 0.187500000000 0.20 Si # 315: 0.354166666667 0.687500000000 0.354166666667 0.20 Si # 316: 0.354166666667 0.687500000000 0.520833333333 0.20 Si # 317: 0.354166666667 0.687500000000 0.687500000000 0.20 Si # 318: 0.354166666667 0.687500000000 0.854166666667 0.20 Si # 319: 0.354166666667 0.854166666667 0.020833333333 0.20 Si # 320: 0.354166666667 0.854166666667 0.187500000000 0.20 Si # 321: 0.354166666667 0.854166666667 0.354166666667 0.20 Si # 322: 0.354166666667 0.854166666667 0.520833333333 0.20 Si # 323: 0.354166666667 0.854166666667 0.687500000000 0.20 Si # 324: 0.354166666667 0.854166666667 0.854166666667 0.20 Si # 325: 0.520833333333 0.020833333333 0.020833333333 0.20 Si # 326: 0.520833333333 0.020833333333 0.187500000000 0.20 Si # 327: 0.520833333333 0.020833333333 0.354166666667 0.20 Si # 328: 0.520833333333 0.020833333333 0.520833333333 0.20 Si # 329: 0.520833333333 0.020833333333 0.687500000000 0.20 Si # 330: 0.520833333333 0.020833333333 0.854166666667 0.20 Si # 331: 0.520833333333 0.187500000000 0.020833333333 0.20 Si # 332: 0.520833333333 0.187500000000 0.187500000000 0.20 Si # 333: 0.520833333333 0.187500000000 0.354166666667 0.20 Si # 334: 0.520833333333 0.187500000000 0.520833333333 0.20 Si # 335: 0.520833333333 0.187500000000 0.687500000000 0.20 Si # 336: 0.520833333333 0.187500000000 0.854166666667 0.20 Si # 337: 0.520833333333 0.354166666667 0.020833333333 0.20 Si # 338: 0.520833333333 0.354166666667 0.187500000000 0.20 Si # 339: 0.520833333333 0.354166666667 0.354166666667 0.20 Si # 340: 0.520833333333 0.354166666667 0.520833333333 0.20 Si # 341: 0.520833333333 0.354166666667 0.687500000000 0.20 Si # 342: 0.520833333333 0.354166666667 0.854166666667 0.20 Si # 343: 0.520833333333 0.520833333333 0.020833333333 0.20 Si # 344: 0.520833333333 0.520833333333 0.187500000000 0.20 Si # 345: 0.520833333333 0.520833333333 0.354166666667 0.20 Si # 346: 0.520833333333 0.520833333333 0.520833333333 0.20 Si # 347: 0.520833333333 0.520833333333 0.687500000000 0.20 Si # 348: 0.520833333333 0.520833333333 0.854166666667 0.20 Si # 349: 0.520833333333 0.687500000000 0.020833333333 0.20 Si # 350: 0.520833333333 0.687500000000 0.187500000000 0.20 Si # 351: 0.520833333333 0.687500000000 0.354166666667 0.20 Si # 352: 0.520833333333 0.687500000000 0.520833333333 0.20 Si # 353: 0.520833333333 0.687500000000 0.687500000000 0.20 Si # 354: 0.520833333333 0.687500000000 0.854166666667 0.20 Si # 355: 0.520833333333 0.854166666667 0.020833333333 0.20 Si # 356: 0.520833333333 0.854166666667 0.187500000000 0.20 Si # 357: 0.520833333333 0.854166666667 0.354166666667 0.20 Si # 358: 0.520833333333 0.854166666667 0.520833333333 0.20 Si # 359: 0.520833333333 0.854166666667 0.687500000000 0.20 Si # 360: 0.520833333333 0.854166666667 0.854166666667 0.20 Si # 361: 0.687500000000 0.020833333333 0.020833333333 0.20 Si # 362: 0.687500000000 0.020833333333 0.187500000000 0.20 Si # 363: 0.687500000000 0.020833333333 0.354166666667 0.20 Si # 364: 0.687500000000 0.020833333333 0.520833333333 0.20 Si # 365: 0.687500000000 0.020833333333 0.687500000000 0.20 Si # 366: 0.687500000000 0.020833333333 0.854166666667 0.20 Si # 367: 0.687500000000 0.187500000000 0.020833333333 0.20 Si # 368: 0.687500000000 0.187500000000 0.187500000000 0.20 Si # 369: 0.687500000000 0.187500000000 0.354166666667 0.20 Si # 370: 0.687500000000 0.187500000000 0.520833333333 0.20 Si # 371: 0.687500000000 0.187500000000 0.687500000000 0.20 Si # 372: 0.687500000000 0.187500000000 0.854166666667 0.20 Si # 373: 0.687500000000 0.354166666667 0.020833333333 0.20 Si # 374: 0.687500000000 0.354166666667 0.187500000000 0.20 Si # 375: 0.687500000000 0.354166666667 0.354166666667 0.20 Si # 376: 0.687500000000 0.354166666667 0.520833333333 0.20 Si # 377: 0.687500000000 0.354166666667 0.687500000000 0.20 Si # 378: 0.687500000000 0.354166666667 0.854166666667 0.20 Si # 379: 0.687500000000 0.520833333333 0.020833333333 0.20 Si # 380: 0.687500000000 0.520833333333 0.187500000000 0.20 Si # 381: 0.687500000000 0.520833333333 0.354166666667 0.20 Si # 382: 0.687500000000 0.520833333333 0.520833333333 0.20 Si # 383: 0.687500000000 0.520833333333 0.687500000000 0.20 Si # 384: 0.687500000000 0.520833333333 0.854166666667 0.20 Si # 385: 0.687500000000 0.687500000000 0.020833333333 0.20 Si # 386: 0.687500000000 0.687500000000 0.187500000000 0.20 Si # 387: 0.687500000000 0.687500000000 0.354166666667 0.20 Si # 388: 0.687500000000 0.687500000000 0.520833333333 0.20 Si # 389: 0.687500000000 0.687500000000 0.687500000000 0.20 Si # 390: 0.687500000000 0.687500000000 0.854166666667 0.20 Si # 391: 0.687500000000 0.854166666667 0.020833333333 0.20 Si # 392: 0.687500000000 0.854166666667 0.187500000000 0.20 Si # 393: 0.687500000000 0.854166666667 0.354166666667 0.20 Si # 394: 0.687500000000 0.854166666667 0.520833333333 0.20 Si # 395: 0.687500000000 0.854166666667 0.687500000000 0.20 Si # 396: 0.687500000000 0.854166666667 0.854166666667 0.20 Si # 397: 0.854166666667 0.020833333333 0.020833333333 0.20 Si # 398: 0.854166666667 0.020833333333 0.187500000000 0.20 Si # 399: 0.854166666667 0.020833333333 0.354166666667 0.20 Si # 400: 0.854166666667 0.020833333333 0.520833333333 0.20 Si # 401: 0.854166666667 0.020833333333 0.687500000000 0.20 Si # 402: 0.854166666667 0.020833333333 0.854166666667 0.20 Si # 403: 0.854166666667 0.187500000000 0.020833333333 0.20 Si # 404: 0.854166666667 0.187500000000 0.187500000000 0.20 Si # 405: 0.854166666667 0.187500000000 0.354166666667 0.20 Si # 406: 0.854166666667 0.187500000000 0.520833333333 0.20 Si # 407: 0.854166666667 0.187500000000 0.687500000000 0.20 Si # 408: 0.854166666667 0.187500000000 0.854166666667 0.20 Si # 409: 0.854166666667 0.354166666667 0.020833333333 0.20 Si # 410: 0.854166666667 0.354166666667 0.187500000000 0.20 Si # 411: 0.854166666667 0.354166666667 0.354166666667 0.20 Si # 412: 0.854166666667 0.354166666667 0.520833333333 0.20 Si # 413: 0.854166666667 0.354166666667 0.687500000000 0.20 Si # 414: 0.854166666667 0.354166666667 0.854166666667 0.20 Si # 415: 0.854166666667 0.520833333333 0.020833333333 0.20 Si # 416: 0.854166666667 0.520833333333 0.187500000000 0.20 Si # 417: 0.854166666667 0.520833333333 0.354166666667 0.20 Si # 418: 0.854166666667 0.520833333333 0.520833333333 0.20 Si # 419: 0.854166666667 0.520833333333 0.687500000000 0.20 Si # 420: 0.854166666667 0.520833333333 0.854166666667 0.20 Si # 421: 0.854166666667 0.687500000000 0.020833333333 0.20 Si # 422: 0.854166666667 0.687500000000 0.187500000000 0.20 Si # 423: 0.854166666667 0.687500000000 0.354166666667 0.20 Si # 424: 0.854166666667 0.687500000000 0.520833333333 0.20 Si # 425: 0.854166666667 0.687500000000 0.687500000000 0.20 Si # 426: 0.854166666667 0.687500000000 0.854166666667 0.20 Si # 427: 0.854166666667 0.854166666667 0.020833333333 0.20 Si # 428: 0.854166666667 0.854166666667 0.187500000000 0.20 Si # 429: 0.854166666667 0.854166666667 0.354166666667 0.20 Si # 430: 0.854166666667 0.854166666667 0.520833333333 0.20 Si # 431: 0.854166666667 0.854166666667 0.687500000000 0.20 Si # 432: 0.854166666667 0.854166666667 0.854166666667 0.20 atomic positions in cartesian coordinates: Si # 1: -1.268540312520 -1.268540312520 -1.268540312520 0.20 Si # 2: 3.805620937560 -1.268540312520 3.805620937560 0.20 Si # 3: 8.879782187640 -1.268540312520 8.879782187640 0.20 Si # 4: 13.953943437720 -1.268540312520 13.953943437720 0.20 Si # 5: 19.028104687800 -1.268540312520 19.028104687800 0.20 Si # 6: 24.102265937880 -1.268540312520 24.102265937880 0.20 Si # 7: -1.268540312520 3.805620937560 3.805620937560 0.20 Si # 8: 3.805620937560 3.805620937560 8.879782187640 0.20 Si # 9: 8.879782187640 3.805620937560 13.953943437720 0.20 Si # 10: 13.953943437720 3.805620937560 19.028104687800 0.20 Si # 11: 19.028104687800 3.805620937560 24.102265937880 0.20 Si # 12: 24.102265937880 3.805620937560 29.176427187960 0.20 Si # 13: -1.268540312520 8.879782187640 8.879782187640 0.20 Si # 14: 3.805620937560 8.879782187640 13.953943437720 0.20 Si # 15: 8.879782187640 8.879782187640 19.028104687800 0.20 Si # 16: 13.953943437720 8.879782187640 24.102265937880 0.20 Si # 17: 19.028104687800 8.879782187640 29.176427187960 0.20 Si # 18: 24.102265937880 8.879782187640 34.250588438040 0.20 Si # 19: -1.268540312520 13.953943437720 13.953943437720 0.20 Si # 20: 3.805620937560 13.953943437720 19.028104687800 0.20 Si # 21: 8.879782187640 13.953943437720 24.102265937880 0.20 Si # 22: 13.953943437720 13.953943437720 29.176427187960 0.20 Si # 23: 19.028104687800 13.953943437720 34.250588438040 0.20 Si # 24: 24.102265937880 13.953943437720 39.324749688121 0.20 Si # 25: -1.268540312520 19.028104687800 19.028104687800 0.20 Si # 26: 3.805620937560 19.028104687800 24.102265937880 0.20 Si # 27: 8.879782187640 19.028104687800 29.176427187960 0.20 Si # 28: 13.953943437720 19.028104687800 34.250588438040 0.20 Si # 29: 19.028104687800 19.028104687800 39.324749688121 0.20 Si # 30: 24.102265937880 19.028104687800 44.398910938201 0.20 Si # 31: -1.268540312520 24.102265937880 24.102265937880 0.20 Si # 32: 3.805620937560 24.102265937880 29.176427187960 0.20 Si # 33: 8.879782187640 24.102265937880 34.250588438040 0.20 Si # 34: 13.953943437720 24.102265937880 39.324749688121 0.20 Si # 35: 19.028104687800 24.102265937880 44.398910938201 0.20 Si # 36: 24.102265937880 24.102265937880 49.473072188281 0.20 Si # 37: 3.805620937560 3.805620937560 -1.268540312520 0.20 Si # 38: 8.879782187640 3.805620937560 3.805620937560 0.20 Si # 39: 13.953943437720 3.805620937560 8.879782187640 0.20 Si # 40: 19.028104687800 3.805620937560 13.953943437720 0.20 Si # 41: 24.102265937880 3.805620937560 19.028104687800 0.20 Si # 42: 29.176427187960 3.805620937560 24.102265937880 0.20 Si # 43: 3.805620937560 8.879782187640 3.805620937560 0.20 Si # 44: 8.879782187640 8.879782187640 8.879782187640 0.20 Si # 45: 13.953943437720 8.879782187640 13.953943437720 0.20 Si # 46: 19.028104687800 8.879782187640 19.028104687800 0.20 Si # 47: 24.102265937880 8.879782187640 24.102265937880 0.20 Si # 48: 29.176427187960 8.879782187640 29.176427187960 0.20 Si # 49: 3.805620937560 13.953943437720 8.879782187640 0.20 Si # 50: 8.879782187640 13.953943437720 13.953943437720 0.20 Si # 51: 13.953943437720 13.953943437720 19.028104687800 0.20 Si # 52: 19.028104687800 13.953943437720 24.102265937880 0.20 Si # 53: 24.102265937880 13.953943437720 29.176427187960 0.20 Si # 54: 29.176427187960 13.953943437720 34.250588438040 0.20 Si # 55: 3.805620937560 19.028104687800 13.953943437720 0.20 Si # 56: 8.879782187640 19.028104687800 19.028104687800 0.20 Si # 57: 13.953943437720 19.028104687800 24.102265937880 0.20 Si # 58: 19.028104687800 19.028104687800 29.176427187960 0.20 Si # 59: 24.102265937880 19.028104687800 34.250588438040 0.20 Si # 60: 29.176427187960 19.028104687800 39.324749688121 0.20 Si # 61: 3.805620937560 24.102265937880 19.028104687800 0.20 Si # 62: 8.879782187640 24.102265937880 24.102265937880 0.20 Si # 63: 13.953943437720 24.102265937880 29.176427187960 0.20 Si # 64: 19.028104687800 24.102265937880 34.250588438040 0.20 Si # 65: 24.102265937880 24.102265937880 39.324749688121 0.20 Si # 66: 29.176427187960 24.102265937880 44.398910938201 0.20 Si # 67: 3.805620937560 29.176427187960 24.102265937880 0.20 Si # 68: 8.879782187640 29.176427187960 29.176427187960 0.20 Si # 69: 13.953943437720 29.176427187960 34.250588438040 0.20 Si # 70: 19.028104687800 29.176427187960 39.324749688121 0.20 Si # 71: 24.102265937880 29.176427187960 44.398910938201 0.20 Si # 72: 29.176427187960 29.176427187960 49.473072188281 0.20 Si # 73: 8.879782187640 8.879782187640 -1.268540312520 0.20 Si # 74: 13.953943437720 8.879782187640 3.805620937560 0.20 Si # 75: 19.028104687800 8.879782187640 8.879782187640 0.20 Si # 76: 24.102265937880 8.879782187640 13.953943437720 0.20 Si # 77: 29.176427187960 8.879782187640 19.028104687800 0.20 Si # 78: 34.250588438040 8.879782187640 24.102265937880 0.20 Si # 79: 8.879782187640 13.953943437720 3.805620937560 0.20 Si # 80: 13.953943437720 13.953943437720 8.879782187640 0.20 Si # 81: 19.028104687800 13.953943437720 13.953943437720 0.20 Si # 82: 24.102265937880 13.953943437720 19.028104687800 0.20 Si # 83: 29.176427187960 13.953943437720 24.102265937880 0.20 Si # 84: 34.250588438040 13.953943437720 29.176427187960 0.20 Si # 85: 8.879782187640 19.028104687800 8.879782187640 0.20 Si # 86: 13.953943437720 19.028104687800 13.953943437720 0.20 Si # 87: 19.028104687800 19.028104687800 19.028104687800 0.20 Si # 88: 24.102265937880 19.028104687800 24.102265937880 0.20 Si # 89: 29.176427187960 19.028104687800 29.176427187960 0.20 Si # 90: 34.250588438040 19.028104687800 34.250588438040 0.20 Si # 91: 8.879782187640 24.102265937880 13.953943437720 0.20 Si # 92: 13.953943437720 24.102265937880 19.028104687800 0.20 Si # 93: 19.028104687800 24.102265937880 24.102265937880 0.20 Si # 94: 24.102265937880 24.102265937880 29.176427187960 0.20 Si # 95: 29.176427187960 24.102265937880 34.250588438040 0.20 Si # 96: 34.250588438040 24.102265937880 39.324749688121 0.20 Si # 97: 8.879782187640 29.176427187960 19.028104687800 0.20 Si # 98: 13.953943437720 29.176427187960 24.102265937880 0.20 Si # 99: 19.028104687800 29.176427187960 29.176427187960 0.20 Si # 100: 24.102265937880 29.176427187960 34.250588438040 0.20 Si # 101: 29.176427187960 29.176427187960 39.324749688121 0.20 Si # 102: 34.250588438040 29.176427187960 44.398910938201 0.20 Si # 103: 8.879782187640 34.250588438040 24.102265937880 0.20 Si # 104: 13.953943437720 34.250588438040 29.176427187960 0.20 Si # 105: 19.028104687800 34.250588438040 34.250588438040 0.20 Si # 106: 24.102265937880 34.250588438040 39.324749688121 0.20 Si # 107: 29.176427187960 34.250588438040 44.398910938201 0.20 Si # 108: 34.250588438040 34.250588438040 49.473072188281 0.20 Si # 109: 13.953943437720 13.953943437720 -1.268540312520 0.20 Si # 110: 19.028104687800 13.953943437720 3.805620937560 0.20 Si # 111: 24.102265937880 13.953943437720 8.879782187640 0.20 Si # 112: 29.176427187960 13.953943437720 13.953943437720 0.20 Si # 113: 34.250588438040 13.953943437720 19.028104687800 0.20 Si # 114: 39.324749688121 13.953943437720 24.102265937880 0.20 Si # 115: 13.953943437720 19.028104687800 3.805620937560 0.20 Si # 116: 19.028104687800 19.028104687800 8.879782187640 0.20 Si # 117: 24.102265937880 19.028104687800 13.953943437720 0.20 Si # 118: 29.176427187960 19.028104687800 19.028104687800 0.20 Si # 119: 34.250588438040 19.028104687800 24.102265937880 0.20 Si # 120: 39.324749688121 19.028104687800 29.176427187960 0.20 Si # 121: 13.953943437720 24.102265937880 8.879782187640 0.20 Si # 122: 19.028104687800 24.102265937880 13.953943437720 0.20 Si # 123: 24.102265937880 24.102265937880 19.028104687800 0.20 Si # 124: 29.176427187960 24.102265937880 24.102265937880 0.20 Si # 125: 34.250588438040 24.102265937880 29.176427187960 0.20 Si # 126: 39.324749688121 24.102265937880 34.250588438040 0.20 Si # 127: 13.953943437720 29.176427187960 13.953943437720 0.20 Si # 128: 19.028104687800 29.176427187960 19.028104687800 0.20 Si # 129: 24.102265937880 29.176427187960 24.102265937880 0.20 Si # 130: 29.176427187960 29.176427187960 29.176427187960 0.20 Si # 131: 34.250588438040 29.176427187960 34.250588438040 0.20 Si # 132: 39.324749688121 29.176427187960 39.324749688121 0.20 Si # 133: 13.953943437720 34.250588438040 19.028104687800 0.20 Si # 134: 19.028104687800 34.250588438040 24.102265937880 0.20 Si # 135: 24.102265937880 34.250588438040 29.176427187960 0.20 Si # 136: 29.176427187960 34.250588438040 34.250588438040 0.20 Si # 137: 34.250588438040 34.250588438040 39.324749688121 0.20 Si # 138: 39.324749688121 34.250588438040 44.398910938201 0.20 Si # 139: 13.953943437720 39.324749688121 24.102265937880 0.20 Si # 140: 19.028104687800 39.324749688121 29.176427187960 0.20 Si # 141: 24.102265937880 39.324749688121 34.250588438040 0.20 Si # 142: 29.176427187960 39.324749688121 39.324749688121 0.20 Si # 143: 34.250588438040 39.324749688121 44.398910938201 0.20 Si # 144: 39.324749688121 39.324749688121 49.473072188281 0.20 Si # 145: 19.028104687800 19.028104687800 -1.268540312520 0.20 Si # 146: 24.102265937880 19.028104687800 3.805620937560 0.20 Si # 147: 29.176427187960 19.028104687800 8.879782187640 0.20 Si # 148: 34.250588438040 19.028104687800 13.953943437720 0.20 Si # 149: 39.324749688121 19.028104687800 19.028104687800 0.20 Si # 150: 44.398910938201 19.028104687800 24.102265937880 0.20 Si # 151: 19.028104687800 24.102265937880 3.805620937560 0.20 Si # 152: 24.102265937880 24.102265937880 8.879782187640 0.20 Si # 153: 29.176427187960 24.102265937880 13.953943437720 0.20 Si # 154: 34.250588438040 24.102265937880 19.028104687800 0.20 Si # 155: 39.324749688121 24.102265937880 24.102265937880 0.20 Si # 156: 44.398910938201 24.102265937880 29.176427187960 0.20 Si # 157: 19.028104687800 29.176427187960 8.879782187640 0.20 Si # 158: 24.102265937880 29.176427187960 13.953943437720 0.20 Si # 159: 29.176427187960 29.176427187960 19.028104687800 0.20 Si # 160: 34.250588438040 29.176427187960 24.102265937880 0.20 Si # 161: 39.324749688121 29.176427187960 29.176427187960 0.20 Si # 162: 44.398910938201 29.176427187960 34.250588438040 0.20 Si # 163: 19.028104687800 34.250588438040 13.953943437720 0.20 Si # 164: 24.102265937880 34.250588438040 19.028104687800 0.20 Si # 165: 29.176427187960 34.250588438040 24.102265937880 0.20 Si # 166: 34.250588438040 34.250588438040 29.176427187960 0.20 Si # 167: 39.324749688121 34.250588438040 34.250588438040 0.20 Si # 168: 44.398910938201 34.250588438040 39.324749688121 0.20 Si # 169: 19.028104687800 39.324749688121 19.028104687800 0.20 Si # 170: 24.102265937880 39.324749688121 24.102265937880 0.20 Si # 171: 29.176427187960 39.324749688121 29.176427187960 0.20 Si # 172: 34.250588438040 39.324749688121 34.250588438040 0.20 Si # 173: 39.324749688121 39.324749688121 39.324749688121 0.20 Si # 174: 44.398910938201 39.324749688121 44.398910938201 0.20 Si # 175: 19.028104687800 44.398910938201 24.102265937880 0.20 Si # 176: 24.102265937880 44.398910938201 29.176427187960 0.20 Si # 177: 29.176427187960 44.398910938201 34.250588438040 0.20 Si # 178: 34.250588438040 44.398910938201 39.324749688121 0.20 Si # 179: 39.324749688121 44.398910938201 44.398910938201 0.20 Si # 180: 44.398910938201 44.398910938201 49.473072188281 0.20 Si # 181: 24.102265937880 24.102265937880 -1.268540312520 0.20 Si # 182: 29.176427187960 24.102265937880 3.805620937560 0.20 Si # 183: 34.250588438040 24.102265937880 8.879782187640 0.20 Si # 184: 39.324749688121 24.102265937880 13.953943437720 0.20 Si # 185: 44.398910938201 24.102265937880 19.028104687800 0.20 Si # 186: 49.473072188281 24.102265937880 24.102265937880 0.20 Si # 187: 24.102265937880 29.176427187960 3.805620937560 0.20 Si # 188: 29.176427187960 29.176427187960 8.879782187640 0.20 Si # 189: 34.250588438040 29.176427187960 13.953943437720 0.20 Si # 190: 39.324749688121 29.176427187960 19.028104687800 0.20 Si # 191: 44.398910938201 29.176427187960 24.102265937880 0.20 Si # 192: 49.473072188281 29.176427187960 29.176427187960 0.20 Si # 193: 24.102265937880 34.250588438040 8.879782187640 0.20 Si # 194: 29.176427187960 34.250588438040 13.953943437720 0.20 Si # 195: 34.250588438040 34.250588438040 19.028104687800 0.20 Si # 196: 39.324749688121 34.250588438040 24.102265937880 0.20 Si # 197: 44.398910938201 34.250588438040 29.176427187960 0.20 Si # 198: 49.473072188281 34.250588438040 34.250588438040 0.20 Si # 199: 24.102265937880 39.324749688121 13.953943437720 0.20 Si # 200: 29.176427187960 39.324749688121 19.028104687800 0.20 Si # 201: 34.250588438040 39.324749688121 24.102265937880 0.20 Si # 202: 39.324749688121 39.324749688121 29.176427187960 0.20 Si # 203: 44.398910938201 39.324749688121 34.250588438040 0.20 Si # 204: 49.473072188281 39.324749688121 39.324749688121 0.20 Si # 205: 24.102265937880 44.398910938201 19.028104687800 0.20 Si # 206: 29.176427187960 44.398910938201 24.102265937880 0.20 Si # 207: 34.250588438040 44.398910938201 29.176427187960 0.20 Si # 208: 39.324749688121 44.398910938201 34.250588438040 0.20 Si # 209: 44.398910938201 44.398910938201 39.324749688121 0.20 Si # 210: 49.473072188281 44.398910938201 44.398910938201 0.20 Si # 211: 24.102265937880 49.473072188281 24.102265937880 0.20 Si # 212: 29.176427187960 49.473072188281 29.176427187960 0.20 Si # 213: 34.250588438040 49.473072188281 34.250588438040 0.20 Si # 214: 39.324749688121 49.473072188281 39.324749688121 0.20 Si # 215: 44.398910938201 49.473072188281 44.398910938201 0.20 Si # 216: 49.473072188281 49.473072188281 49.473072188281 0.20 Si # 217: 1.268540312520 1.268540312520 1.268540312520 0.20 Si # 218: 6.342701562600 1.268540312520 6.342701562600 0.20 Si # 219: 11.416862812680 1.268540312520 11.416862812680 0.20 Si # 220: 16.491024062760 1.268540312520 16.491024062760 0.20 Si # 221: 21.565185312840 1.268540312520 21.565185312840 0.20 Si # 222: 26.639346562920 1.268540312520 26.639346562920 0.20 Si # 223: 1.268540312520 6.342701562600 6.342701562600 0.20 Si # 224: 6.342701562600 6.342701562600 11.416862812680 0.20 Si # 225: 11.416862812680 6.342701562600 16.491024062760 0.20 Si # 226: 16.491024062760 6.342701562600 21.565185312840 0.20 Si # 227: 21.565185312840 6.342701562600 26.639346562920 0.20 Si # 228: 26.639346562920 6.342701562600 31.713507813000 0.20 Si # 229: 1.268540312520 11.416862812680 11.416862812680 0.20 Si # 230: 6.342701562600 11.416862812680 16.491024062760 0.20 Si # 231: 11.416862812680 11.416862812680 21.565185312840 0.20 Si # 232: 16.491024062760 11.416862812680 26.639346562920 0.20 Si # 233: 21.565185312840 11.416862812680 31.713507813000 0.20 Si # 234: 26.639346562920 11.416862812680 36.787669063081 0.20 Si # 235: 1.268540312520 16.491024062760 16.491024062760 0.20 Si # 236: 6.342701562600 16.491024062760 21.565185312840 0.20 Si # 237: 11.416862812680 16.491024062760 26.639346562920 0.20 Si # 238: 16.491024062760 16.491024062760 31.713507813000 0.20 Si # 239: 21.565185312840 16.491024062760 36.787669063081 0.20 Si # 240: 26.639346562920 16.491024062760 41.861830313161 0.20 Si # 241: 1.268540312520 21.565185312840 21.565185312840 0.20 Si # 242: 6.342701562600 21.565185312840 26.639346562920 0.20 Si # 243: 11.416862812680 21.565185312840 31.713507813000 0.20 Si # 244: 16.491024062760 21.565185312840 36.787669063081 0.20 Si # 245: 21.565185312840 21.565185312840 41.861830313161 0.20 Si # 246: 26.639346562920 21.565185312840 46.935991563241 0.20 Si # 247: 1.268540312520 26.639346562920 26.639346562920 0.20 Si # 248: 6.342701562600 26.639346562920 31.713507813000 0.20 Si # 249: 11.416862812680 26.639346562920 36.787669063081 0.20 Si # 250: 16.491024062760 26.639346562920 41.861830313161 0.20 Si # 251: 21.565185312840 26.639346562920 46.935991563241 0.20 Si # 252: 26.639346562920 26.639346562920 52.010152813321 0.20 Si # 253: 6.342701562600 6.342701562600 1.268540312520 0.20 Si # 254: 11.416862812680 6.342701562600 6.342701562600 0.20 Si # 255: 16.491024062760 6.342701562600 11.416862812680 0.20 Si # 256: 21.565185312840 6.342701562600 16.491024062760 0.20 Si # 257: 26.639346562920 6.342701562600 21.565185312840 0.20 Si # 258: 31.713507813000 6.342701562600 26.639346562920 0.20 Si # 259: 6.342701562600 11.416862812680 6.342701562600 0.20 Si # 260: 11.416862812680 11.416862812680 11.416862812680 0.20 Si # 261: 16.491024062760 11.416862812680 16.491024062760 0.20 Si # 262: 21.565185312840 11.416862812680 21.565185312840 0.20 Si # 263: 26.639346562920 11.416862812680 26.639346562920 0.20 Si # 264: 31.713507813000 11.416862812680 31.713507813000 0.20 Si # 265: 6.342701562600 16.491024062760 11.416862812680 0.20 Si # 266: 11.416862812680 16.491024062760 16.491024062760 0.20 Si # 267: 16.491024062760 16.491024062760 21.565185312840 0.20 Si # 268: 21.565185312840 16.491024062760 26.639346562920 0.20 Si # 269: 26.639346562920 16.491024062760 31.713507813000 0.20 Si # 270: 31.713507813000 16.491024062760 36.787669063081 0.20 Si # 271: 6.342701562600 21.565185312840 16.491024062760 0.20 Si # 272: 11.416862812680 21.565185312840 21.565185312840 0.20 Si # 273: 16.491024062760 21.565185312840 26.639346562920 0.20 Si # 274: 21.565185312840 21.565185312840 31.713507813000 0.20 Si # 275: 26.639346562920 21.565185312840 36.787669063081 0.20 Si # 276: 31.713507813000 21.565185312840 41.861830313161 0.20 Si # 277: 6.342701562600 26.639346562920 21.565185312840 0.20 Si # 278: 11.416862812680 26.639346562920 26.639346562920 0.20 Si # 279: 16.491024062760 26.639346562920 31.713507813000 0.20 Si # 280: 21.565185312840 26.639346562920 36.787669063081 0.20 Si # 281: 26.639346562920 26.639346562920 41.861830313161 0.20 Si # 282: 31.713507813000 26.639346562920 46.935991563241 0.20 Si # 283: 6.342701562600 31.713507813000 26.639346562920 0.20 Si # 284: 11.416862812680 31.713507813000 31.713507813000 0.20 Si # 285: 16.491024062760 31.713507813000 36.787669063081 0.20 Si # 286: 21.565185312840 31.713507813000 41.861830313161 0.20 Si # 287: 26.639346562920 31.713507813000 46.935991563241 0.20 Si # 288: 31.713507813000 31.713507813000 52.010152813321 0.20 Si # 289: 11.416862812680 11.416862812680 1.268540312520 0.20 Si # 290: 16.491024062760 11.416862812680 6.342701562600 0.20 Si # 291: 21.565185312840 11.416862812680 11.416862812680 0.20 Si # 292: 26.639346562920 11.416862812680 16.491024062760 0.20 Si # 293: 31.713507813000 11.416862812680 21.565185312840 0.20 Si # 294: 36.787669063081 11.416862812680 26.639346562920 0.20 Si # 295: 11.416862812680 16.491024062760 6.342701562600 0.20 Si # 296: 16.491024062760 16.491024062760 11.416862812680 0.20 Si # 297: 21.565185312840 16.491024062760 16.491024062760 0.20 Si # 298: 26.639346562920 16.491024062760 21.565185312840 0.20 Si # 299: 31.713507813000 16.491024062760 26.639346562920 0.20 Si # 300: 36.787669063081 16.491024062760 31.713507813000 0.20 Si # 301: 11.416862812680 21.565185312840 11.416862812680 0.20 Si # 302: 16.491024062760 21.565185312840 16.491024062760 0.20 Si # 303: 21.565185312840 21.565185312840 21.565185312840 0.20 Si # 304: 26.639346562920 21.565185312840 26.639346562920 0.20 Si # 305: 31.713507813000 21.565185312840 31.713507813000 0.20 Si # 306: 36.787669063081 21.565185312840 36.787669063081 0.20 Si # 307: 11.416862812680 26.639346562920 16.491024062760 0.20 Si # 308: 16.491024062760 26.639346562920 21.565185312840 0.20 Si # 309: 21.565185312840 26.639346562920 26.639346562920 0.20 Si # 310: 26.639346562920 26.639346562920 31.713507813000 0.20 Si # 311: 31.713507813000 26.639346562920 36.787669063081 0.20 Si # 312: 36.787669063081 26.639346562920 41.861830313161 0.20 Si # 313: 11.416862812680 31.713507813000 21.565185312840 0.20 Si # 314: 16.491024062760 31.713507813000 26.639346562920 0.20 Si # 315: 21.565185312840 31.713507813000 31.713507813000 0.20 Si # 316: 26.639346562920 31.713507813000 36.787669063081 0.20 Si # 317: 31.713507813000 31.713507813000 41.861830313161 0.20 Si # 318: 36.787669063081 31.713507813000 46.935991563241 0.20 Si # 319: 11.416862812680 36.787669063081 26.639346562920 0.20 Si # 320: 16.491024062760 36.787669063081 31.713507813000 0.20 Si # 321: 21.565185312840 36.787669063081 36.787669063081 0.20 Si # 322: 26.639346562920 36.787669063081 41.861830313161 0.20 Si # 323: 31.713507813000 36.787669063081 46.935991563241 0.20 Si # 324: 36.787669063081 36.787669063081 52.010152813321 0.20 Si # 325: 16.491024062760 16.491024062760 1.268540312520 0.20 Si # 326: 21.565185312840 16.491024062760 6.342701562600 0.20 Si # 327: 26.639346562920 16.491024062760 11.416862812680 0.20 Si # 328: 31.713507813000 16.491024062760 16.491024062760 0.20 Si # 329: 36.787669063081 16.491024062760 21.565185312840 0.20 Si # 330: 41.861830313161 16.491024062760 26.639346562920 0.20 Si # 331: 16.491024062760 21.565185312840 6.342701562600 0.20 Si # 332: 21.565185312840 21.565185312840 11.416862812680 0.20 Si # 333: 26.639346562920 21.565185312840 16.491024062760 0.20 Si # 334: 31.713507813000 21.565185312840 21.565185312840 0.20 Si # 335: 36.787669063081 21.565185312840 26.639346562920 0.20 Si # 336: 41.861830313161 21.565185312840 31.713507813000 0.20 Si # 337: 16.491024062760 26.639346562920 11.416862812680 0.20 Si # 338: 21.565185312840 26.639346562920 16.491024062760 0.20 Si # 339: 26.639346562920 26.639346562920 21.565185312840 0.20 Si # 340: 31.713507813000 26.639346562920 26.639346562920 0.20 Si # 341: 36.787669063081 26.639346562920 31.713507813000 0.20 Si # 342: 41.861830313161 26.639346562920 36.787669063081 0.20 Si # 343: 16.491024062760 31.713507813000 16.491024062760 0.20 Si # 344: 21.565185312840 31.713507813000 21.565185312840 0.20 Si # 345: 26.639346562920 31.713507813000 26.639346562920 0.20 Si # 346: 31.713507813000 31.713507813000 31.713507813000 0.20 Si # 347: 36.787669063081 31.713507813000 36.787669063081 0.20 Si # 348: 41.861830313161 31.713507813000 41.861830313161 0.20 Si # 349: 16.491024062760 36.787669063081 21.565185312840 0.20 Si # 350: 21.565185312840 36.787669063081 26.639346562920 0.20 Si # 351: 26.639346562920 36.787669063081 31.713507813000 0.20 Si # 352: 31.713507813000 36.787669063081 36.787669063081 0.20 Si # 353: 36.787669063081 36.787669063081 41.861830313161 0.20 Si # 354: 41.861830313161 36.787669063081 46.935991563241 0.20 Si # 355: 16.491024062760 41.861830313161 26.639346562920 0.20 Si # 356: 21.565185312840 41.861830313161 31.713507813000 0.20 Si # 357: 26.639346562920 41.861830313161 36.787669063081 0.20 Si # 358: 31.713507813000 41.861830313161 41.861830313161 0.20 Si # 359: 36.787669063081 41.861830313161 46.935991563241 0.20 Si # 360: 41.861830313161 41.861830313161 52.010152813321 0.20 Si # 361: 21.565185312840 21.565185312840 1.268540312520 0.20 Si # 362: 26.639346562920 21.565185312840 6.342701562600 0.20 Si # 363: 31.713507813000 21.565185312840 11.416862812680 0.20 Si # 364: 36.787669063081 21.565185312840 16.491024062760 0.20 Si # 365: 41.861830313161 21.565185312840 21.565185312840 0.20 Si # 366: 46.935991563241 21.565185312840 26.639346562920 0.20 Si # 367: 21.565185312840 26.639346562920 6.342701562600 0.20 Si # 368: 26.639346562920 26.639346562920 11.416862812680 0.20 Si # 369: 31.713507813000 26.639346562920 16.491024062760 0.20 Si # 370: 36.787669063081 26.639346562920 21.565185312840 0.20 Si # 371: 41.861830313161 26.639346562920 26.639346562920 0.20 Si # 372: 46.935991563241 26.639346562920 31.713507813000 0.20 Si # 373: 21.565185312840 31.713507813000 11.416862812680 0.20 Si # 374: 26.639346562920 31.713507813000 16.491024062760 0.20 Si # 375: 31.713507813000 31.713507813000 21.565185312840 0.20 Si # 376: 36.787669063081 31.713507813000 26.639346562920 0.20 Si # 377: 41.861830313161 31.713507813000 31.713507813000 0.20 Si # 378: 46.935991563241 31.713507813000 36.787669063081 0.20 Si # 379: 21.565185312840 36.787669063081 16.491024062760 0.20 Si # 380: 26.639346562920 36.787669063081 21.565185312840 0.20 Si # 381: 31.713507813000 36.787669063081 26.639346562920 0.20 Si # 382: 36.787669063081 36.787669063081 31.713507813000 0.20 Si # 383: 41.861830313161 36.787669063081 36.787669063081 0.20 Si # 384: 46.935991563241 36.787669063081 41.861830313161 0.20 Si # 385: 21.565185312840 41.861830313161 21.565185312840 0.20 Si # 386: 26.639346562920 41.861830313161 26.639346562920 0.20 Si # 387: 31.713507813000 41.861830313161 31.713507813000 0.20 Si # 388: 36.787669063081 41.861830313161 36.787669063081 0.20 Si # 389: 41.861830313161 41.861830313161 41.861830313161 0.20 Si # 390: 46.935991563241 41.861830313161 46.935991563241 0.20 Si # 391: 21.565185312840 46.935991563241 26.639346562920 0.20 Si # 392: 26.639346562920 46.935991563241 31.713507813000 0.20 Si # 393: 31.713507813000 46.935991563241 36.787669063081 0.20 Si # 394: 36.787669063081 46.935991563241 41.861830313161 0.20 Si # 395: 41.861830313161 46.935991563241 46.935991563241 0.20 Si # 396: 46.935991563241 46.935991563241 52.010152813321 0.20 Si # 397: 26.639346562920 26.639346562920 1.268540312520 0.20 Si # 398: 31.713507813000 26.639346562920 6.342701562600 0.20 Si # 399: 36.787669063081 26.639346562920 11.416862812680 0.20 Si # 400: 41.861830313161 26.639346562920 16.491024062760 0.20 Si # 401: 46.935991563241 26.639346562920 21.565185312840 0.20 Si # 402: 52.010152813321 26.639346562920 26.639346562920 0.20 Si # 403: 26.639346562920 31.713507813000 6.342701562600 0.20 Si # 404: 31.713507813000 31.713507813000 11.416862812680 0.20 Si # 405: 36.787669063081 31.713507813000 16.491024062760 0.20 Si # 406: 41.861830313161 31.713507813000 21.565185312840 0.20 Si # 407: 46.935991563241 31.713507813000 26.639346562920 0.20 Si # 408: 52.010152813321 31.713507813000 31.713507813000 0.20 Si # 409: 26.639346562920 36.787669063081 11.416862812680 0.20 Si # 410: 31.713507813000 36.787669063081 16.491024062760 0.20 Si # 411: 36.787669063081 36.787669063081 21.565185312840 0.20 Si # 412: 41.861830313161 36.787669063081 26.639346562920 0.20 Si # 413: 46.935991563241 36.787669063081 31.713507813000 0.20 Si # 414: 52.010152813321 36.787669063081 36.787669063081 0.20 Si # 415: 26.639346562920 41.861830313161 16.491024062760 0.20 Si # 416: 31.713507813000 41.861830313161 21.565185312840 0.20 Si # 417: 36.787669063081 41.861830313161 26.639346562920 0.20 Si # 418: 41.861830313161 41.861830313161 31.713507813000 0.20 Si # 419: 46.935991563241 41.861830313161 36.787669063081 0.20 Si # 420: 52.010152813321 41.861830313161 41.861830313161 0.20 Si # 421: 26.639346562920 46.935991563241 21.565185312840 0.20 Si # 422: 31.713507813000 46.935991563241 26.639346562920 0.20 Si # 423: 36.787669063081 46.935991563241 31.713507813000 0.20 Si # 424: 41.861830313161 46.935991563241 36.787669063081 0.20 Si # 425: 46.935991563241 46.935991563241 41.861830313161 0.20 Si # 426: 52.010152813321 46.935991563241 46.935991563241 0.20 Si # 427: 26.639346562920 52.010152813321 26.639346562920 0.20 Si # 428: 31.713507813000 52.010152813321 31.713507813000 0.20 Si # 429: 36.787669063081 52.010152813321 36.787669063081 0.20 Si # 430: 41.861830313161 52.010152813321 41.861830313161 0.20 Si # 431: 46.935991563241 52.010152813321 46.935991563241 0.20 Si # 432: 52.010152813321 52.010152813321 52.010152813321 0.20 Cell volume =56438.6400 au. lattice vectors (a.u.) 30.444967500480 30.444967500480 0.000000000000 0.000000000000 30.444967500480 30.444967500480 30.444967500480 0.000000000000 30.444967500480 reciprocal basis (a.u.) 0.103189226710 0.103189226710 -0.103189226710 -0.103189226710 0.103189226710 0.103189226710 0.103189226710 -0.103189226710 0.103189226710 The point group of the crystal is the full cubic group The space group is non-symmorphic (Or a non-standard origin of coordinates is used) Operation number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Operation number 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Rotation matrices (r-lattice) and fractional translations (r-lattice) 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 E 2 0 0 1 -1 -1 -1 1 0 0 0.00000 -0.08333 0.00000 C2 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 -0.08333 C2 4 -1 -1 -1 0 0 1 0 1 0 -0.08333 0.00000 0.00000 C2 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 C3 6 1 0 0 0 0 1 -1 -1 -1 0.00000 -0.08333 0.00000 C3 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 -0.08333 C3 8 0 1 0 -1 -1 -1 0 0 1 -0.08333 0.00000 0.00000 C3 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 C3 10 -1 -1 -1 1 0 0 0 0 1 0.00000 -0.08333 0.00000 C3 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 -0.08333 C3 12 0 0 1 0 1 0 -1 -1 -1 -0.08333 0.00000 0.00000 C3 13 -1 0 0 0 0 -1 0 -1 0 0.00000 0.00000 0.00000 C2 14 0 0 -1 -1 0 0 1 1 1 0.00000 0.08333 0.00000 C4 15 0 -1 0 1 1 1 -1 0 0 0.00000 0.00000 0.08333 C4 16 1 1 1 0 -1 0 0 0 -1 0.08333 0.00000 0.00000 C2 17 0 0 -1 0 -1 0 -1 0 0 0.00000 0.00000 0.00000 C2 18 -1 0 0 1 1 1 0 0 -1 0.00000 0.08333 0.00000 C2 19 1 1 1 -1 0 0 0 -1 0 0.00000 0.00000 0.08333 C4 20 0 -1 0 0 0 -1 1 1 1 0.08333 0.00000 0.00000 C4 21 0 -1 0 -1 0 0 0 0 -1 0.00000 0.00000 0.00000 C2 22 1 1 1 0 0 -1 -1 0 0 0.00000 0.08333 0.00000 C4 23 -1 0 0 0 -1 0 1 1 1 0.00000 0.00000 0.08333 C2 24 0 0 -1 1 1 1 0 -1 0 0.08333 0.00000 0.00000 C4 25 -1 0 0 0 -1 0 0 0 -1 0.00000 0.00000 0.00000 IE 26 0 0 -1 1 1 1 -1 0 0 0.00000 0.08333 0.00000 IC2 27 0 -1 0 -1 0 0 1 1 1 0.00000 0.00000 0.08333 IC2 28 1 1 1 0 0 -1 0 -1 0 0.08333 0.00000 0.00000 IC2 29 0 0 -1 -1 0 0 0 -1 0 0.00000 0.00000 0.00000 IC3 30 -1 0 0 0 0 -1 1 1 1 0.00000 0.08333 0.00000 IC3 31 1 1 1 0 -1 0 -1 0 0 0.00000 0.00000 0.08333 IC3 32 0 -1 0 1 1 1 0 0 -1 0.08333 0.00000 0.00000 IC3 33 0 -1 0 0 0 -1 -1 0 0 0.00000 0.00000 0.00000 IC3 34 1 1 1 -1 0 0 0 0 -1 0.00000 0.08333 0.00000 IC3 35 -1 0 0 1 1 1 0 -1 0 0.00000 0.00000 0.08333 IC3 36 0 0 -1 0 -1 0 1 1 1 0.08333 0.00000 0.00000 IC3 37 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 IC2 38 0 0 1 1 0 0 -1 -1 -1 0.00000 -0.08333 0.00000 IC4 39 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 -0.08333 IC4 40 -1 -1 -1 0 1 0 0 0 1 -0.08333 0.00000 0.00000 IC2 41 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 IC2 42 1 0 0 -1 -1 -1 0 0 1 0.00000 -0.08333 0.00000 IC2 43 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 -0.08333 IC4 44 0 1 0 0 0 1 -1 -1 -1 -0.08333 0.00000 0.00000 IC4 45 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 IC2 46 -1 -1 -1 0 0 1 1 0 0 0.00000 -0.08333 0.00000 IC4 47 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 -0.08333 IC2 48 0 0 1 -1 -1 -1 0 1 0 -0.08333 0.00000 0.00000 IC4 skipping symmetry check! TIME FOR CRYSTAL SYMMETRY DETERMINATION: 146.493 SECONDS EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 25.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 1.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-05 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann POTENITAL MIXING METHOD = pulay_kerker NUMBER OF BANDS FOR FFT = 64 GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 RANDOM DIAGONALIZATION STARTING = 0.500000 USING REAL-SPACE NON-LOCAL PROJECTION OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION OPTIMIZING FOR INSULATOR (DIRECT ENERGY MINIMIZATION) OPTIMIZING FFT: 64 BANDS SIMULTANEOUS ADDITIONAL OUTPUT: DIAGPERF ADDITIONAL OUTPUT: TIMING ADDITIONAL OUTPUT: DIAGCONV ================ JOB: SELF-CONSISTENT FIELD ===================== TIME FOR GSPACE SETUP: 29.014 SIZE OF POTENTIAL GSPACE = 3718 WITH FFT GRID 140 140 140 POTENTIALS : ------------ USING an FHI pseudopotential 2.00 2.00 0.00 atomic occupations vql0= 55.6688692537315148 8 nref 3.20000000000000018 rcut ave nmap= 6675.70370370370347 Nonlocal potential: ------------------ Number of projectors: 3456 NORMALIZED EWALD ENERGY =-140733.99296854 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) -3668.9362286627 **************** FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 -0.021-0.021-0.021 0.000000 0.000000 0.000000 2 -0.021-0.021 0.146 0.000000 0.000000 0.000000 3 -0.021-0.021 0.312 0.000000 0.000000 0.000000 4 -0.021-0.021 0.479 0.000000 0.000000 0.000000 5 -0.021-0.021 0.646 0.000000 0.000000 0.000000 6 -0.021-0.021 0.813 0.000000 0.000000 0.000000 7 -0.021 0.146-0.021 0.000000 0.000000 0.000000 8 -0.021 0.146 0.146 0.000000 0.000000 0.000000 9 -0.021 0.146 0.312 0.000000 0.000000 0.000000 10 -0.021 0.146 0.479 0.000000 0.000000 0.000000 11 -0.021 0.146 0.646 0.000000 0.000000 0.000000 12 -0.021 0.146 0.813 0.000000 0.000000 0.000000 13 -0.021 0.312-0.021 0.000000 0.000000 0.000000 14 -0.021 0.312 0.146 0.000000 0.000000 0.000000 15 -0.021 0.312 0.312 0.000000 0.000000 0.000000 16 -0.021 0.312 0.479 0.000000 0.000000 0.000000 17 -0.021 0.312 0.646 0.000000 0.000000 0.000000 18 -0.021 0.312 0.813 0.000000 0.000000 0.000000 19 -0.021 0.479-0.021 0.000000 0.000000 0.000000 20 -0.021 0.479 0.146 0.000000 0.000000 0.000000 21 -0.021 0.479 0.312 0.000000 0.000000 0.000000 22 -0.021 0.479 0.479 0.000000 0.000000 0.000000 23 -0.021 0.479 0.646 0.000000 0.000000 0.000000 24 -0.021 0.479 0.813 0.000000 0.000000 0.000000 25 -0.021 0.646-0.021 0.000000 0.000000 0.000000 26 -0.021 0.646 0.146 0.000000 0.000000 0.000000 27 -0.021 0.646 0.312 0.000000 0.000000 0.000000 28 -0.021 0.646 0.479 0.000000 0.000000 0.000000 29 -0.021 0.646 0.646 0.000000 0.000000 0.000000 30 -0.021 0.646 0.813 0.000000 0.000000 0.000000 31 -0.021 0.813-0.021 0.000000 0.000000 0.000000 32 -0.021 0.813 0.146 0.000000 0.000000 0.000000 33 -0.021 0.813 0.312 0.000000 0.000000 0.000000 34 -0.021 0.813 0.479 0.000000 0.000000 0.000000 35 -0.021 0.813 0.646 0.000000 0.000000 0.000000 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 339.995191931724548 CGEMIN TIME BEFORE ITERATION 1 TOTAL ENERGY = -3048.8783668330 1 TIME FOR ETOTAL: 0.006 iteration 1 total energy estimated error [Ryd]= 170.104 2 CGEMIN # H*Psi AFTER ITERATION 1 405.595386147499084 CGEMIN TIME BEFORE ITERATION 2 TOTAL ENERGY = -3330.1433927206 2 TIME FOR ETOTAL: 0.004 iteration 2 total energy estimated error [Ryd]= 54.1243 3 CGEMIN # H*Psi AFTER ITERATION 2 454.732324481010437 CGEMIN TIME BEFORE ITERATION 3 TOTAL ENERGY = -3393.6398808806 3 TIME FOR ETOTAL: 0.004 iteration 3 total energy estimated error [Ryd]= 9.30673 5 CGEMIN # H*Psi AFTER ITERATION 3 529.011958718299866 CGEMIN TIME BEFORE ITERATION 4 TOTAL ENERGY = -3408.3053271709 4 TIME FOR ETOTAL: 0.004 iteration 4 total energy estimated error [Ryd]= 2.52999 7 CGEMIN # H*Psi AFTER ITERATION 4 603.369254469871521 CGEMIN TIME BEFORE ITERATION 5 TOTAL ENERGY = -3411.3399794114 5 TIME FOR ETOTAL: 0.005 iteration 5 total energy estimated error [Ryd]= 2.09398 9 CGEMIN # H*Psi AFTER ITERATION 5 DOING OCC. SPACE DIAG in parallel OCC. SPACE SIZE 864 PROCESSOR GRID 16 x 16 BLOCKSIZE 54 TIME FOR MATRIX-MATRIX: 29.120612, MFLOPS= 1301.492514 MINIMIZATION TOOK 6 ITERATIONS AND 385.018 SECONDS vxc0= -0.687273456016141759 FINAL EIGENVALUES (WITHOUT VXC0): KPOINT: 1 -0.327661 -0.307872 -0.307158 -0.302680 -0.298542 -0.295466 -0.290579 -0.256533 -0.256433 -0.254621 -0.254441 -0.253845 -0.253558 -0.234421 -0.232303 -0.232101 -0.231143 -0.230833 -0.229304 -0.229143 -0.214343 -0.213788 -0.209214 -0.206338 -0.202928 -0.199848 -0.180397 -0.177832 -0.177322 -0.176833 -0.174297 -0.174007 -0.171600 -0.169357 -0.169071 -0.167650 -0.166851 -0.166734 -0.165541 -0.164589 -0.163951 -0.162537 -0.162301 -0.161806 -0.161681 -0.156462 -0.155972 -0.154028 -0.146833 -0.145356 -0.143659 -0.141684 -0.141633 -0.140784 -0.140517 -0.139924 -0.138766 -0.135573 -0.134629 -0.128530 -0.107860 -0.107604 -0.102327 -0.101335 -0.099756 -0.096897 -0.096224 -0.096145 -0.095794 -0.095455 -0.094826 -0.093603 -0.093126 -0.092029 -0.091219 -0.090717 -0.089048 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0.654695 0.656279 0.656904 0.661609 0.662188 0.663020 0.663301 0.663699 0.664582 0.667965 0.668235 0.668330 0.668563 0.668861 0.669288 0.670125 0.670593 0.670709 0.671555 0.672226 0.672628 0.673044 0.673533 0.674430 0.674487 0.674764 0.674938 0.675190 0.676251 0.676424 0.676745 0.677332 0.677673 0.678382 0.678448 0.679430 0.680163 0.680709 0.681407 0.681855 0.682182 0.695944 0.696515 0.697223 0.703357 0.703596 0.704531 0.704771 0.706690 0.707001 0.711409 0.711548 0.713659 0.714072 0.714307 0.714705 0.715324 0.715909 0.716350 0.716635 0.717214 0.717505 0.721027 0.722685 0.723553 0.724999 0.725578 0.727343 0.728350 0.728472 0.728636 0.729409 0.730675 0.732540 0.747054 0.749187 0.750587 0.752567 0.752905 0.753184 0.781948 0.782377 0.782902 0.795302 0.796328 0.796559 0.799412 0.799840 0.800311 0.801162 0.801300 0.802686 0.808028 0.808749 0.809325 0.809639 0.810038 0.811807 0.815349 0.816465 0.816824 0.817543 0.817743 0.819184 0.844349 0.844498 0.848384 0.849010 0.854801 0.855585 0.858716 0.860497 0.860766 0.860923 0.861141 0.861394 0.862026 0.918600 0.918920 0.919323 0.952501 0.952632 0.952836 0.953280 0.953579 0.953875 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 0 LARGEST POTENTIAL DIFFERENCE: 0.00000 WITH KINETIC ENERGY: 99.963579 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 593.5513347991 0.00000000 HXC CORRECTION = 239.5127169729 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 1312.4122853605 0.00000000 IONIC ENERGY = -859.0140660606 0.00000000 NONLOCAL ENERGY = -99.3596014737 0.00000000 HARTREE ENERGY = 197.5150169237 0.00000000 EXCHANGE CORRELATION = -1030.1105727210 0.00000000 ------------------------------------------------------- ALPHA TERM = 736.3144863596 0.00000000 EWALD TERM = -3668.9362286627 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -3411.1786802742 0.00000000 TOTAL ENERGY = -3411.1786802742 0.00000000 TIME FOR ETOTAL: 0.081 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds FFT time = 146.5985 NL time = 142.2473 occ space time = 15.9172 other cg time = 13.3381 other scf time = 26.2990 overlap cg time = 33.1369 mzgemm m*m*len = 29.1416 init diag = 14.1430 total = 420.8214 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 -1.269 -1.269 -1.269 -0.0025493247 -0.0025493247 -0.0025493247 2 3.806 -1.269 3.806 0.0145629703 -0.0130723043 0.0145629703 3 8.880 -1.269 8.880 0.0153977213 -0.0070991723 0.0153977213 4 13.954 -1.269 13.954 -0.0004750515 -0.0059968084 -0.0004750515 5 19.028 -1.269 19.028 -0.0073201921 0.0089110724 -0.0073201921 6 24.102 -1.269 24.102 -0.0196161233 0.0071188059 -0.0196161233 7 -1.269 3.806 3.806 -0.0130723043 0.0145629703 0.0145629703 8 3.806 3.806 8.880 0.0038531009 0.0038531009 0.0342232239 9 8.880 3.806 13.954 -0.0087332793 -0.0010949018 0.0257304935 10 13.954 3.806 19.028 -0.0146220302 0.0105927902 0.0214173741 11 19.028 3.806 24.102 -0.0311995028 0.0155195008 0.0008556978 12 24.102 3.806 29.176 -0.0310178735 0.0245344957 -0.0019978704 13 -1.269 8.880 8.880 -0.0070991723 0.0153977213 0.0153977213 14 3.806 8.880 13.954 -0.0010949018 -0.0087332793 0.0257304935 15 8.880 8.880 19.028 -0.0042095066 -0.0042095066 0.0286444192 16 13.954 8.880 24.102 -0.0196489401 -0.0020093714 0.0107461925 17 19.028 8.880 29.176 -0.0237757503 0.0156072949 0.0005537078 18 24.102 8.880 34.251 -0.0233873773 0.0258488205 -0.0018568860 19 -1.269 13.954 13.954 -0.0059968084 -0.0004750515 -0.0004750515 20 3.806 13.954 19.028 0.0105927902 -0.0146220302 0.0214173741 21 8.880 13.954 24.102 -0.0020093714 -0.0196489401 0.0107461925 22 13.954 13.954 29.176 -0.0048720434 -0.0048720434 0.0037738967 23 19.028 13.954 34.251 -0.0084774250 0.0127970550 -0.0056628319 24 24.102 13.954 39.325 -0.0103613453 0.0222195410 -0.0086753767 25 -1.269 19.028 19.028 0.0089110724 -0.0073201921 -0.0073201921 26 3.806 19.028 24.102 0.0155195008 -0.0311995028 0.0008556978 27 8.880 19.028 29.176 0.0156072949 -0.0237757503 0.0005537078 28 13.954 19.028 34.251 0.0127970550 -0.0084774250 -0.0056628319 29 19.028 19.028 39.325 0.0079526844 0.0079526844 -0.0154026961 30 24.102 19.028 44.399 -0.0062955473 0.0052911629 -0.0275157459 31 -1.269 24.102 24.102 0.0071188059 -0.0196161233 -0.0196161233 32 3.806 24.102 29.176 0.0245344957 -0.0310178735 -0.0019978704 33 8.880 24.102 34.251 0.0258488205 -0.0233873773 -0.0018568860 34 13.954 24.102 39.325 0.0222195410 -0.0103613453 -0.0086753767 35 19.028 24.102 44.399 0.0052911629 -0.0062955473 -0.0275157459 36 24.102 24.102 49.473 0.0018429536 0.0018429536 -0.0271937773 37 3.806 3.806 -1.269 0.0145629703 0.0145629703 -0.0130723043 38 8.880 3.806 3.806 0.0342232239 0.0038531009 0.0038531009 39 13.954 3.806 8.880 0.0257304935 -0.0010949018 -0.0087332793 40 19.028 3.806 13.954 0.0214173741 0.0105927902 -0.0146220302 41 24.102 3.806 19.028 0.0008556978 0.0155195008 -0.0311995028 42 29.176 3.806 24.102 -0.0019978704 0.0245344957 -0.0310178735 43 3.806 8.880 3.806 0.0038531009 0.0342232239 0.0038531009 44 8.880 8.880 8.880 0.0104253479 0.0104253479 0.0104253479 45 13.954 8.880 13.954 0.0114711244 0.0155565819 0.0114711244 46 19.028 8.880 19.028 -0.0025302048 0.0174958882 -0.0025302048 47 24.102 8.880 24.102 -0.0106985183 0.0345852636 -0.0106985183 48 29.176 8.880 29.176 -0.0125208501 0.0444673887 -0.0125208501 49 3.806 13.954 8.880 -0.0010949018 0.0257304935 -0.0087332793 50 8.880 13.954 13.954 0.0155565819 0.0114711244 0.0114711244 51 13.954 13.954 19.028 0.0068387882 0.0068387882 0.0040414377 52 19.028 13.954 24.102 0.0050742064 0.0212211111 -0.0011546560 53 24.102 13.954 29.176 -0.0022922788 0.0391418066 -0.0100355095 54 29.176 13.954 34.251 -0.0059635368 0.0482155855 -0.0137079762 55 3.806 19.028 13.954 0.0105927902 0.0214173741 -0.0146220302 56 8.880 19.028 19.028 0.0174958882 -0.0025302048 -0.0025302048 57 13.954 19.028 24.102 0.0212211111 0.0050742064 -0.0011546560 58 19.028 19.028 29.176 0.0204799133 0.0204799133 -0.0070449728 59 24.102 19.028 34.251 0.0114252901 0.0371478441 -0.0174760834 60 29.176 19.028 39.325 -0.0048281801 0.0345143337 -0.0335588657 61 3.806 24.102 19.028 0.0155195008 0.0008556978 -0.0311995028 62 8.880 24.102 24.102 0.0345852636 -0.0106985183 -0.0106985183 63 13.954 24.102 29.176 0.0391418066 -0.0022922788 -0.0100355095 64 19.028 24.102 34.251 0.0371478441 0.0114252901 -0.0174760834 65 24.102 24.102 39.325 0.0155912615 0.0155912615 -0.0403583476 66 29.176 24.102 44.399 0.0098500486 0.0234707684 -0.0420677637 67 3.806 29.176 24.102 0.0245344957 -0.0019978704 -0.0310178735 68 8.880 29.176 29.176 0.0444673887 -0.0125208501 -0.0125208501 69 13.954 29.176 34.251 0.0482155855 -0.0059635368 -0.0137079762 70 19.028 29.176 39.325 0.0345143337 -0.0048281801 -0.0335588657 71 24.102 29.176 44.399 0.0234707684 0.0098500486 -0.0420677637 72 29.176 29.176 49.473 0.0081882037 0.0081882037 -0.0505174465 73 8.880 8.880 -1.269 0.0153977213 0.0153977213 -0.0070991723 74 13.954 8.880 3.806 0.0257304935 -0.0087332793 -0.0010949018 75 19.028 8.880 8.880 0.0286444192 -0.0042095066 -0.0042095066 76 24.102 8.880 13.954 0.0107461925 -0.0020093714 -0.0196489401 77 29.176 8.880 19.028 0.0005537078 0.0156072949 -0.0237757503 78 34.251 8.880 24.102 -0.0018568860 0.0258488205 -0.0233873773 79 8.880 13.954 3.806 -0.0087332793 0.0257304935 -0.0010949018 80 13.954 13.954 8.880 0.0114711244 0.0114711244 0.0155565819 81 19.028 13.954 13.954 0.0040414377 0.0068387882 0.0068387882 82 24.102 13.954 19.028 -0.0011546560 0.0212211111 0.0050742064 83 29.176 13.954 24.102 -0.0100355095 0.0391418066 -0.0022922788 84 34.251 13.954 29.176 -0.0137079762 0.0482155855 -0.0059635368 85 8.880 19.028 8.880 -0.0042095066 0.0286444192 -0.0042095066 86 13.954 19.028 13.954 0.0068387882 0.0040414377 0.0068387882 87 19.028 19.028 19.028 0.0119066777 0.0119066777 0.0119066777 88 24.102 19.028 24.102 0.0078297950 0.0278946035 0.0078297950 89 29.176 19.028 29.176 -0.0032132645 0.0446747347 -0.0032132645 90 34.251 19.028 34.251 -0.0191524898 0.0418811470 -0.0191524898 91 8.880 24.102 13.954 -0.0020093714 0.0107461925 -0.0196489401 92 13.954 24.102 19.028 0.0212211111 -0.0011546560 0.0050742064 93 19.028 24.102 24.102 0.0278946035 0.0078297950 0.0078297950 94 24.102 24.102 29.176 0.0218689805 0.0218689805 -0.0000607073 95 29.176 24.102 34.251 -0.0018267841 0.0261751637 -0.0234308697 96 34.251 24.102 39.325 -0.0075734512 0.0337086768 -0.0293385726 97 8.880 29.176 19.028 0.0156072949 0.0005537078 -0.0237757503 98 13.954 29.176 24.102 0.0391418066 -0.0100355095 -0.0022922788 99 19.028 29.176 29.176 0.0446747347 -0.0032132645 -0.0032132645 100 24.102 29.176 34.251 0.0261751637 -0.0018267841 -0.0234308697 101 29.176 29.176 39.325 0.0129048117 0.0129048117 -0.0364383434 102 34.251 29.176 44.399 -0.0023065081 0.0109384760 -0.0470467967 103 8.880 34.251 24.102 0.0258488205 -0.0018568860 -0.0233873773 104 13.954 34.251 29.176 0.0482155855 -0.0137079762 -0.0059635368 105 19.028 34.251 34.251 0.0418811470 -0.0191524898 -0.0191524898 106 24.102 34.251 39.325 0.0337086768 -0.0075734512 -0.0293385726 107 29.176 34.251 44.399 0.0109384760 -0.0023065081 -0.0470467967 108 34.251 34.251 49.473 0.0075966958 0.0075966958 -0.0433006285 109 13.954 13.954 -1.269 -0.0004750515 -0.0004750515 -0.0059968084 110 19.028 13.954 3.806 0.0214173741 -0.0146220302 0.0105927902 111 24.102 13.954 8.880 0.0107461925 -0.0196489401 -0.0020093714 112 29.176 13.954 13.954 0.0037738967 -0.0048720434 -0.0048720434 113 34.251 13.954 19.028 -0.0056628319 0.0127970550 -0.0084774250 114 39.325 13.954 24.102 -0.0086753767 0.0222195410 -0.0103613453 115 13.954 19.028 3.806 -0.0146220302 0.0214173741 0.0105927902 116 19.028 19.028 8.880 -0.0025302048 -0.0025302048 0.0174958882 117 24.102 19.028 13.954 -0.0011546560 0.0050742064 0.0212211111 118 29.176 19.028 19.028 -0.0070449728 0.0204799133 0.0204799133 119 34.251 19.028 24.102 -0.0174760834 0.0371478441 0.0114252901 120 39.325 19.028 29.176 -0.0335588657 0.0345143337 -0.0048281801 121 13.954 24.102 8.880 -0.0196489401 0.0107461925 -0.0020093714 122 19.028 24.102 13.954 0.0050742064 -0.0011546560 0.0212211111 123 24.102 24.102 19.028 0.0078297950 0.0078297950 0.0278946035 124 29.176 24.102 24.102 -0.0000607073 0.0218689805 0.0218689805 125 34.251 24.102 29.176 -0.0234308697 0.0261751637 -0.0018267841 126 39.325 24.102 34.251 -0.0293385726 0.0337086768 -0.0075734512 127 13.954 29.176 13.954 -0.0048720434 0.0037738967 -0.0048720434 128 19.028 29.176 19.028 0.0204799133 -0.0070449728 0.0204799133 129 24.102 29.176 24.102 0.0218689805 -0.0000607073 0.0218689805 130 29.176 29.176 29.176 0.0011106785 0.0011106785 0.0011106785 131 34.251 29.176 34.251 -0.0116367366 0.0158422743 -0.0116367366 132 39.325 29.176 39.325 -0.0269507923 0.0140376661 -0.0269507923 133 13.954 34.251 19.028 0.0127970550 -0.0056628319 -0.0084774250 134 19.028 34.251 24.102 0.0371478441 -0.0174760834 0.0114252901 135 24.102 34.251 29.176 0.0261751637 -0.0234308697 -0.0018267841 136 29.176 34.251 34.251 0.0158422743 -0.0116367366 -0.0116367366 137 34.251 34.251 39.325 -0.0063791059 -0.0063791059 -0.0338904860 138 39.325 34.251 44.399 -0.0089985194 0.0039874093 -0.0321785703 139 13.954 39.325 24.102 0.0222195410 -0.0086753767 -0.0103613453 140 19.028 39.325 29.176 0.0345143337 -0.0335588657 -0.0048281801 141 24.102 39.325 34.251 0.0337086768 -0.0293385726 -0.0075734512 142 29.176 39.325 39.325 0.0140376661 -0.0269507923 -0.0269507923 143 34.251 39.325 44.399 0.0039874093 -0.0089985194 -0.0321785703 144 39.325 39.325 49.473 0.0021564616 0.0021564616 -0.0287317492 145 19.028 19.028 -1.269 -0.0073201921 -0.0073201921 0.0089110724 146 24.102 19.028 3.806 0.0008556978 -0.0311995028 0.0155195008 147 29.176 19.028 8.880 0.0005537078 -0.0237757503 0.0156072949 148 34.251 19.028 13.954 -0.0056628319 -0.0084774250 0.0127970550 149 39.325 19.028 19.028 -0.0154026961 0.0079526844 0.0079526844 150 44.399 19.028 24.102 -0.0275157459 0.0052911629 -0.0062955473 151 19.028 24.102 3.806 -0.0311995028 0.0008556978 0.0155195008 152 24.102 24.102 8.880 -0.0106985183 -0.0106985183 0.0345852636 153 29.176 24.102 13.954 -0.0100355095 -0.0022922788 0.0391418066 154 34.251 24.102 19.028 -0.0174760834 0.0114252901 0.0371478441 155 39.325 24.102 24.102 -0.0403583476 0.0155912615 0.0155912615 156 44.399 24.102 29.176 -0.0420677637 0.0234707684 0.0098500486 157 19.028 29.176 8.880 -0.0237757503 0.0005537078 0.0156072949 158 24.102 29.176 13.954 -0.0022922788 -0.0100355095 0.0391418066 159 29.176 29.176 19.028 -0.0032132645 -0.0032132645 0.0446747347 160 34.251 29.176 24.102 -0.0234308697 -0.0018267841 0.0261751637 161 39.325 29.176 29.176 -0.0364383434 0.0129048117 0.0129048117 162 44.399 29.176 34.251 -0.0470467967 0.0109384760 -0.0023065081 163 19.028 34.251 13.954 -0.0084774250 -0.0056628319 0.0127970550 164 24.102 34.251 19.028 0.0114252901 -0.0174760834 0.0371478441 165 29.176 34.251 24.102 -0.0018267841 -0.0234308697 0.0261751637 166 34.251 34.251 29.176 -0.0116367366 -0.0116367366 0.0158422743 167 39.325 34.251 34.251 -0.0338904860 -0.0063791059 -0.0063791059 168 44.399 34.251 39.325 -0.0321785703 0.0039874093 -0.0089985194 169 19.028 39.325 19.028 0.0079526844 -0.0154026961 0.0079526844 170 24.102 39.325 24.102 0.0155912615 -0.0403583476 0.0155912615 171 29.176 39.325 29.176 0.0129048117 -0.0364383434 0.0129048117 172 34.251 39.325 34.251 -0.0063791059 -0.0338904860 -0.0063791059 173 39.325 39.325 39.325 -0.0158260123 -0.0158260123 -0.0158260123 174 44.399 39.325 44.399 -0.0142436394 -0.0045532178 -0.0142436394 175 19.028 44.399 24.102 0.0052911629 -0.0275157459 -0.0062955473 176 24.102 44.399 29.176 0.0234707684 -0.0420677637 0.0098500486 177 29.176 44.399 34.251 0.0109384760 -0.0470467967 -0.0023065081 178 34.251 44.399 39.325 0.0039874093 -0.0321785703 -0.0089985194 179 39.325 44.399 44.399 -0.0045532178 -0.0142436394 -0.0142436394 180 44.399 44.399 49.473 -0.0045969496 -0.0045969496 -0.0125434836 181 24.102 24.102 -1.269 -0.0196161233 -0.0196161233 0.0071188059 182 29.176 24.102 3.806 -0.0019978704 -0.0310178735 0.0245344957 183 34.251 24.102 8.880 -0.0018568860 -0.0233873773 0.0258488205 184 39.325 24.102 13.954 -0.0086753767 -0.0103613453 0.0222195410 185 44.399 24.102 19.028 -0.0275157459 -0.0062955473 0.0052911629 186 49.473 24.102 24.102 -0.0271937773 0.0018429536 0.0018429536 187 24.102 29.176 3.806 -0.0310178735 -0.0019978704 0.0245344957 188 29.176 29.176 8.880 -0.0125208501 -0.0125208501 0.0444673887 189 34.251 29.176 13.954 -0.0137079762 -0.0059635368 0.0482155855 190 39.325 29.176 19.028 -0.0335588657 -0.0048281801 0.0345143337 191 44.399 29.176 24.102 -0.0420677637 0.0098500486 0.0234707684 192 49.473 29.176 29.176 -0.0505174465 0.0081882037 0.0081882037 193 24.102 34.251 8.880 -0.0233873773 -0.0018568860 0.0258488205 194 29.176 34.251 13.954 -0.0059635368 -0.0137079762 0.0482155855 195 34.251 34.251 19.028 -0.0191524898 -0.0191524898 0.0418811470 196 39.325 34.251 24.102 -0.0293385726 -0.0075734512 0.0337086768 197 44.399 34.251 29.176 -0.0470467967 -0.0023065081 0.0109384760 198 49.473 34.251 34.251 -0.0433006285 0.0075966958 0.0075966958 199 24.102 39.325 13.954 -0.0103613453 -0.0086753767 0.0222195410 200 29.176 39.325 19.028 -0.0048281801 -0.0335588657 0.0345143337 201 34.251 39.325 24.102 -0.0075734512 -0.0293385726 0.0337086768 202 39.325 39.325 29.176 -0.0269507923 -0.0269507923 0.0140376661 203 44.399 39.325 34.251 -0.0321785703 -0.0089985194 0.0039874093 204 49.473 39.325 39.325 -0.0287317492 0.0021564616 0.0021564616 205 24.102 44.399 19.028 -0.0062955473 -0.0275157459 0.0052911629 206 29.176 44.399 24.102 0.0098500486 -0.0420677637 0.0234707684 207 34.251 44.399 29.176 -0.0023065081 -0.0470467967 0.0109384760 208 39.325 44.399 34.251 -0.0089985194 -0.0321785703 0.0039874093 209 44.399 44.399 39.325 -0.0142436394 -0.0142436394 -0.0045532178 210 49.473 44.399 44.399 -0.0125434836 -0.0045969496 -0.0045969496 211 24.102 49.473 24.102 0.0018429536 -0.0271937773 0.0018429536 212 29.176 49.473 29.176 0.0081882037 -0.0505174465 0.0081882037 213 34.251 49.473 34.251 0.0075966958 -0.0433006285 0.0075966958 214 39.325 49.473 39.325 0.0021564616 -0.0287317492 0.0021564616 215 44.399 49.473 44.399 -0.0045969496 -0.0125434836 -0.0045969496 216 49.473 49.473 49.473 -0.0151873651 -0.0151873651 -0.0151873651 217 1.269 1.269 1.269 0.0025493247 0.0025493247 0.0025493247 218 6.343 1.269 6.343 0.0196161233 -0.0071188059 0.0196161233 219 11.417 1.269 11.417 0.0073201921 -0.0089110724 0.0073201921 220 16.491 1.269 16.491 0.0004750515 0.0059968084 0.0004750515 221 21.565 1.269 21.565 -0.0153977213 0.0070991723 -0.0153977213 222 26.639 1.269 26.639 -0.0145629703 0.0130723043 -0.0145629703 223 1.269 6.343 6.343 -0.0071188059 0.0196161233 0.0196161233 224 6.343 6.343 11.417 -0.0018429536 -0.0018429536 0.0271937773 225 11.417 6.343 16.491 -0.0052911629 0.0062955473 0.0275157459 226 16.491 6.343 21.565 -0.0222195410 0.0103613453 0.0086753767 227 21.565 6.343 26.639 -0.0258488205 0.0233873773 0.0018568860 228 26.639 6.343 31.714 -0.0245344957 0.0310178735 0.0019978704 229 1.269 11.417 11.417 -0.0089110724 0.0073201921 0.0073201921 230 6.343 11.417 16.491 0.0062955473 -0.0052911629 0.0275157459 231 11.417 11.417 21.565 -0.0079526844 -0.0079526844 0.0154026961 232 16.491 11.417 26.639 -0.0127970550 0.0084774250 0.0056628319 233 21.565 11.417 31.714 -0.0156072949 0.0237757503 -0.0005537078 234 26.639 11.417 36.788 -0.0155195008 0.0311995028 -0.0008556978 235 1.269 16.491 16.491 0.0059968084 0.0004750515 0.0004750515 236 6.343 16.491 21.565 0.0103613453 -0.0222195410 0.0086753767 237 11.417 16.491 26.639 0.0084774250 -0.0127970550 0.0056628319 238 16.491 16.491 31.714 0.0048720434 0.0048720434 -0.0037738967 239 21.565 16.491 36.788 0.0020093714 0.0196489401 -0.0107461925 240 26.639 16.491 41.862 -0.0105927902 0.0146220302 -0.0214173741 241 1.269 21.565 21.565 0.0070991723 -0.0153977213 -0.0153977213 242 6.343 21.565 26.639 0.0233873773 -0.0258488205 0.0018568860 243 11.417 21.565 31.714 0.0237757503 -0.0156072949 -0.0005537078 244 16.491 21.565 36.788 0.0196489401 0.0020093714 -0.0107461925 245 21.565 21.565 41.862 0.0042095066 0.0042095066 -0.0286444192 246 26.639 21.565 46.936 0.0010949018 0.0087332793 -0.0257304935 247 1.269 26.639 26.639 0.0130723043 -0.0145629703 -0.0145629703 248 6.343 26.639 31.714 0.0310178735 -0.0245344957 0.0019978704 249 11.417 26.639 36.788 0.0311995028 -0.0155195008 -0.0008556978 250 16.491 26.639 41.862 0.0146220302 -0.0105927902 -0.0214173741 251 21.565 26.639 46.936 0.0087332793 0.0010949018 -0.0257304935 252 26.639 26.639 52.010 -0.0038531009 -0.0038531009 -0.0342232239 253 6.343 6.343 1.269 0.0196161233 0.0196161233 -0.0071188059 254 11.417 6.343 6.343 0.0271937773 -0.0018429536 -0.0018429536 255 16.491 6.343 11.417 0.0275157459 0.0062955473 -0.0052911629 256 21.565 6.343 16.491 0.0086753767 0.0103613453 -0.0222195410 257 26.639 6.343 21.565 0.0018568860 0.0233873773 -0.0258488205 258 31.714 6.343 26.639 0.0019978704 0.0310178735 -0.0245344957 259 6.343 11.417 6.343 -0.0018429536 0.0271937773 -0.0018429536 260 11.417 11.417 11.417 0.0151873651 0.0151873651 0.0151873651 261 16.491 11.417 16.491 0.0045969496 0.0125434836 0.0045969496 262 21.565 11.417 21.565 -0.0021564616 0.0287317492 -0.0021564616 263 26.639 11.417 26.639 -0.0075966958 0.0433006285 -0.0075966958 264 31.714 11.417 31.714 -0.0081882037 0.0505174465 -0.0081882037 265 6.343 16.491 11.417 0.0062955473 0.0275157459 -0.0052911629 266 11.417 16.491 16.491 0.0125434836 0.0045969496 0.0045969496 267 16.491 16.491 21.565 0.0142436394 0.0142436394 0.0045532178 268 21.565 16.491 26.639 0.0089985194 0.0321785703 -0.0039874093 269 26.639 16.491 31.714 0.0023065081 0.0470467967 -0.0109384760 270 31.714 16.491 36.788 -0.0098500486 0.0420677637 -0.0234707684 271 6.343 21.565 16.491 0.0103613453 0.0086753767 -0.0222195410 272 11.417 21.565 21.565 0.0287317492 -0.0021564616 -0.0021564616 273 16.491 21.565 26.639 0.0321785703 0.0089985194 -0.0039874093 274 21.565 21.565 31.714 0.0269507923 0.0269507923 -0.0140376661 275 26.639 21.565 36.788 0.0075734512 0.0293385726 -0.0337086768 276 31.714 21.565 41.862 0.0048281801 0.0335588657 -0.0345143337 277 6.343 26.639 21.565 0.0233873773 0.0018568860 -0.0258488205 278 11.417 26.639 26.639 0.0433006285 -0.0075966958 -0.0075966958 279 16.491 26.639 31.714 0.0470467967 0.0023065081 -0.0109384760 280 21.565 26.639 36.788 0.0293385726 0.0075734512 -0.0337086768 281 26.639 26.639 41.862 0.0191524898 0.0191524898 -0.0418811470 282 31.714 26.639 46.936 0.0059635368 0.0137079762 -0.0482155855 283 6.343 31.714 26.639 0.0310178735 0.0019978704 -0.0245344957 284 11.417 31.714 31.714 0.0505174465 -0.0081882037 -0.0081882037 285 16.491 31.714 36.788 0.0420677637 -0.0098500486 -0.0234707684 286 21.565 31.714 41.862 0.0335588657 0.0048281801 -0.0345143337 287 26.639 31.714 46.936 0.0137079762 0.0059635368 -0.0482155855 288 31.714 31.714 52.010 0.0125208501 0.0125208501 -0.0444673887 289 11.417 11.417 1.269 0.0073201921 0.0073201921 -0.0089110724 290 16.491 11.417 6.343 0.0275157459 -0.0052911629 0.0062955473 291 21.565 11.417 11.417 0.0154026961 -0.0079526844 -0.0079526844 292 26.639 11.417 16.491 0.0056628319 0.0084774250 -0.0127970550 293 31.714 11.417 21.565 -0.0005537078 0.0237757503 -0.0156072949 294 36.788 11.417 26.639 -0.0008556978 0.0311995028 -0.0155195008 295 11.417 16.491 6.343 -0.0052911629 0.0275157459 0.0062955473 296 16.491 16.491 11.417 0.0045969496 0.0045969496 0.0125434836 297 21.565 16.491 16.491 0.0045532178 0.0142436394 0.0142436394 298 26.639 16.491 21.565 -0.0039874093 0.0321785703 0.0089985194 299 31.714 16.491 26.639 -0.0109384760 0.0470467967 0.0023065081 300 36.788 16.491 31.714 -0.0234707684 0.0420677637 -0.0098500486 301 11.417 21.565 11.417 -0.0079526844 0.0154026961 -0.0079526844 302 16.491 21.565 16.491 0.0142436394 0.0045532178 0.0142436394 303 21.565 21.565 21.565 0.0158260123 0.0158260123 0.0158260123 304 26.639 21.565 26.639 0.0063791059 0.0338904860 0.0063791059 305 31.714 21.565 31.714 -0.0129048117 0.0364383434 -0.0129048117 306 36.788 21.565 36.788 -0.0155912615 0.0403583476 -0.0155912615 307 11.417 26.639 16.491 0.0084774250 0.0056628319 -0.0127970550 308 16.491 26.639 21.565 0.0321785703 -0.0039874093 0.0089985194 309 21.565 26.639 26.639 0.0338904860 0.0063791059 0.0063791059 310 26.639 26.639 31.714 0.0116367366 0.0116367366 -0.0158422743 311 31.714 26.639 36.788 0.0018267841 0.0234308697 -0.0261751637 312 36.788 26.639 41.862 -0.0114252901 0.0174760834 -0.0371478441 313 11.417 31.714 21.565 0.0237757503 -0.0005537078 -0.0156072949 314 16.491 31.714 26.639 0.0470467967 -0.0109384760 0.0023065081 315 21.565 31.714 31.714 0.0364383434 -0.0129048117 -0.0129048117 316 26.639 31.714 36.788 0.0234308697 0.0018267841 -0.0261751637 317 31.714 31.714 41.862 0.0032132645 0.0032132645 -0.0446747347 318 36.788 31.714 46.936 0.0022922788 0.0100355095 -0.0391418066 319 11.417 36.788 26.639 0.0311995028 -0.0008556978 -0.0155195008 320 16.491 36.788 31.714 0.0420677637 -0.0234707684 -0.0098500486 321 21.565 36.788 36.788 0.0403583476 -0.0155912615 -0.0155912615 322 26.639 36.788 41.862 0.0174760834 -0.0114252901 -0.0371478441 323 31.714 36.788 46.936 0.0100355095 0.0022922788 -0.0391418066 324 36.788 36.788 52.010 0.0106985183 0.0106985183 -0.0345852636 325 16.491 16.491 1.269 0.0004750515 0.0004750515 0.0059968084 326 21.565 16.491 6.343 0.0086753767 -0.0222195410 0.0103613453 327 26.639 16.491 11.417 0.0056628319 -0.0127970550 0.0084774250 328 31.714 16.491 16.491 -0.0037738967 0.0048720434 0.0048720434 329 36.788 16.491 21.565 -0.0107461925 0.0196489401 0.0020093714 330 41.862 16.491 26.639 -0.0214173741 0.0146220302 -0.0105927902 331 16.491 21.565 6.343 -0.0222195410 0.0086753767 0.0103613453 332 21.565 21.565 11.417 -0.0021564616 -0.0021564616 0.0287317492 333 26.639 21.565 16.491 -0.0039874093 0.0089985194 0.0321785703 334 31.714 21.565 21.565 -0.0140376661 0.0269507923 0.0269507923 335 36.788 21.565 26.639 -0.0337086768 0.0293385726 0.0075734512 336 41.862 21.565 31.714 -0.0345143337 0.0335588657 0.0048281801 337 16.491 26.639 11.417 -0.0127970550 0.0056628319 0.0084774250 338 21.565 26.639 16.491 0.0089985194 -0.0039874093 0.0321785703 339 26.639 26.639 21.565 0.0063791059 0.0063791059 0.0338904860 340 31.714 26.639 26.639 -0.0158422743 0.0116367366 0.0116367366 341 36.788 26.639 31.714 -0.0261751637 0.0234308697 0.0018267841 342 41.862 26.639 36.788 -0.0371478441 0.0174760834 -0.0114252901 343 16.491 31.714 16.491 0.0048720434 -0.0037738967 0.0048720434 344 21.565 31.714 21.565 0.0269507923 -0.0140376661 0.0269507923 345 26.639 31.714 26.639 0.0116367366 -0.0158422743 0.0116367366 346 31.714 31.714 31.714 -0.0011106785 -0.0011106785 -0.0011106785 347 36.788 31.714 36.788 -0.0218689805 0.0000607073 -0.0218689805 348 41.862 31.714 41.862 -0.0204799133 0.0070449728 -0.0204799133 349 16.491 36.788 21.565 0.0196489401 -0.0107461925 0.0020093714 350 21.565 36.788 26.639 0.0293385726 -0.0337086768 0.0075734512 351 26.639 36.788 31.714 0.0234308697 -0.0261751637 0.0018267841 352 31.714 36.788 36.788 0.0000607073 -0.0218689805 -0.0218689805 353 36.788 36.788 41.862 -0.0078297950 -0.0078297950 -0.0278946035 354 41.862 36.788 46.936 -0.0050742064 0.0011546560 -0.0212211111 355 16.491 41.862 26.639 0.0146220302 -0.0214173741 -0.0105927902 356 21.565 41.862 31.714 0.0335588657 -0.0345143337 0.0048281801 357 26.639 41.862 36.788 0.0174760834 -0.0371478441 -0.0114252901 358 31.714 41.862 41.862 0.0070449728 -0.0204799133 -0.0204799133 359 36.788 41.862 46.936 0.0011546560 -0.0050742064 -0.0212211111 360 41.862 41.862 52.010 0.0025302048 0.0025302048 -0.0174958882 361 21.565 21.565 1.269 -0.0153977213 -0.0153977213 0.0070991723 362 26.639 21.565 6.343 0.0018568860 -0.0258488205 0.0233873773 363 31.714 21.565 11.417 -0.0005537078 -0.0156072949 0.0237757503 364 36.788 21.565 16.491 -0.0107461925 0.0020093714 0.0196489401 365 41.862 21.565 21.565 -0.0286444192 0.0042095066 0.0042095066 366 46.936 21.565 26.639 -0.0257304935 0.0087332793 0.0010949018 367 21.565 26.639 6.343 -0.0258488205 0.0018568860 0.0233873773 368 26.639 26.639 11.417 -0.0075966958 -0.0075966958 0.0433006285 369 31.714 26.639 16.491 -0.0109384760 0.0023065081 0.0470467967 370 36.788 26.639 21.565 -0.0337086768 0.0075734512 0.0293385726 371 41.862 26.639 26.639 -0.0418811470 0.0191524898 0.0191524898 372 46.936 26.639 31.714 -0.0482155855 0.0137079762 0.0059635368 373 21.565 31.714 11.417 -0.0156072949 -0.0005537078 0.0237757503 374 26.639 31.714 16.491 0.0023065081 -0.0109384760 0.0470467967 375 31.714 31.714 21.565 -0.0129048117 -0.0129048117 0.0364383434 376 36.788 31.714 26.639 -0.0261751637 0.0018267841 0.0234308697 377 41.862 31.714 31.714 -0.0446747347 0.0032132645 0.0032132645 378 46.936 31.714 36.788 -0.0391418066 0.0100355095 0.0022922788 379 21.565 36.788 16.491 0.0020093714 -0.0107461925 0.0196489401 380 26.639 36.788 21.565 0.0075734512 -0.0337086768 0.0293385726 381 31.714 36.788 26.639 0.0018267841 -0.0261751637 0.0234308697 382 36.788 36.788 31.714 -0.0218689805 -0.0218689805 0.0000607073 383 41.862 36.788 36.788 -0.0278946035 -0.0078297950 -0.0078297950 384 46.936 36.788 41.862 -0.0212211111 0.0011546560 -0.0050742064 385 21.565 41.862 21.565 0.0042095066 -0.0286444192 0.0042095066 386 26.639 41.862 26.639 0.0191524898 -0.0418811470 0.0191524898 387 31.714 41.862 31.714 0.0032132645 -0.0446747347 0.0032132645 388 36.788 41.862 36.788 -0.0078297950 -0.0278946035 -0.0078297950 389 41.862 41.862 41.862 -0.0119066777 -0.0119066777 -0.0119066777 390 46.936 41.862 46.936 -0.0068387882 -0.0040414377 -0.0068387882 391 21.565 46.936 26.639 0.0087332793 -0.0257304935 0.0010949018 392 26.639 46.936 31.714 0.0137079762 -0.0482155855 0.0059635368 393 31.714 46.936 36.788 0.0100355095 -0.0391418066 0.0022922788 394 36.788 46.936 41.862 0.0011546560 -0.0212211111 -0.0050742064 395 41.862 46.936 46.936 -0.0040414377 -0.0068387882 -0.0068387882 396 46.936 46.936 52.010 -0.0114711244 -0.0114711244 -0.0155565819 397 26.639 26.639 1.269 -0.0145629703 -0.0145629703 0.0130723043 398 31.714 26.639 6.343 0.0019978704 -0.0245344957 0.0310178735 399 36.788 26.639 11.417 -0.0008556978 -0.0155195008 0.0311995028 400 41.862 26.639 16.491 -0.0214173741 -0.0105927902 0.0146220302 401 46.936 26.639 21.565 -0.0257304935 0.0010949018 0.0087332793 402 52.010 26.639 26.639 -0.0342232239 -0.0038531009 -0.0038531009 403 26.639 31.714 6.343 -0.0245344957 0.0019978704 0.0310178735 404 31.714 31.714 11.417 -0.0081882037 -0.0081882037 0.0505174465 405 36.788 31.714 16.491 -0.0234707684 -0.0098500486 0.0420677637 406 41.862 31.714 21.565 -0.0345143337 0.0048281801 0.0335588657 407 46.936 31.714 26.639 -0.0482155855 0.0059635368 0.0137079762 408 52.010 31.714 31.714 -0.0444673887 0.0125208501 0.0125208501 409 26.639 36.788 11.417 -0.0155195008 -0.0008556978 0.0311995028 410 31.714 36.788 16.491 -0.0098500486 -0.0234707684 0.0420677637 411 36.788 36.788 21.565 -0.0155912615 -0.0155912615 0.0403583476 412 41.862 36.788 26.639 -0.0371478441 -0.0114252901 0.0174760834 413 46.936 36.788 31.714 -0.0391418066 0.0022922788 0.0100355095 414 52.010 36.788 36.788 -0.0345852636 0.0106985183 0.0106985183 415 26.639 41.862 16.491 -0.0105927902 -0.0214173741 0.0146220302 416 31.714 41.862 21.565 0.0048281801 -0.0345143337 0.0335588657 417 36.788 41.862 26.639 -0.0114252901 -0.0371478441 0.0174760834 418 41.862 41.862 31.714 -0.0204799133 -0.0204799133 0.0070449728 419 46.936 41.862 36.788 -0.0212211111 -0.0050742064 0.0011546560 420 52.010 41.862 41.862 -0.0174958882 0.0025302048 0.0025302048 421 26.639 46.936 21.565 0.0010949018 -0.0257304935 0.0087332793 422 31.714 46.936 26.639 0.0059635368 -0.0482155855 0.0137079762 423 36.788 46.936 31.714 0.0022922788 -0.0391418066 0.0100355095 424 41.862 46.936 36.788 -0.0050742064 -0.0212211111 0.0011546560 425 46.936 46.936 41.862 -0.0068387882 -0.0068387882 -0.0040414377 426 52.010 46.936 46.936 -0.0155565819 -0.0114711244 -0.0114711244 427 26.639 52.010 26.639 -0.0038531009 -0.0342232239 -0.0038531009 428 31.714 52.010 31.714 0.0125208501 -0.0444673887 0.0125208501 429 36.788 52.010 36.788 0.0106985183 -0.0345852636 0.0106985183 430 41.862 52.010 41.862 0.0025302048 -0.0174958882 0.0025302048 431 46.936 52.010 46.936 -0.0114711244 -0.0155565819 -0.0114711244 432 52.010 52.010 52.010 -0.0104253479 -0.0104253479 -0.0104253479 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -20.56573689-20.56573689-20.56573689 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- -5.36048 -5.36048 -5.36048 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 734.84 TOTAL ELAPSED COMPUTING TIME: 882.90