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 5 15:48:50 2003 ON 32 PROCESSORS Lattice information ------------------- atomic positions relative to lattice vectors: Ga # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Ga # 2: 0.000000000000 0.000000000000 0.250000000000 0.20 Ga # 3: 0.000000000000 0.000000000000 0.500000000000 0.20 Ga # 4: 0.000000000000 0.000000000000 0.750000000000 0.20 Ga # 5: 0.000000000000 0.250000000000 0.000000000000 0.20 Ga # 6: 0.000000000000 0.250000000000 0.250000000000 0.20 Ga # 7: 0.000000000000 0.250000000000 0.500000000000 0.20 Ga # 8: 0.000000000000 0.250000000000 0.750000000000 0.20 Ga # 9: 0.000000000000 0.500000000000 0.000000000000 0.20 Ga # 10: 0.000000000000 0.500000000000 0.250000000000 0.20 Ga # 11: 0.000000000000 0.500000000000 0.500000000000 0.20 Ga # 12: 0.000000000000 0.500000000000 0.750000000000 0.20 Ga # 13: 0.000000000000 0.750000000000 0.000000000000 0.20 Ga # 14: 0.000000000000 0.750000000000 0.250000000000 0.20 Ga # 15: 0.000000000000 0.750000000000 0.500000000000 0.20 Ga # 16: 0.000000000000 0.750000000000 0.750000000000 0.20 Ga # 17: 0.250000000000 0.000000000000 0.000000000000 0.20 Ga # 18: 0.250000000000 0.000000000000 0.250000000000 0.20 Ga # 19: 0.250000000000 0.000000000000 0.500000000000 0.20 Ga # 20: 0.250000000000 0.000000000000 0.750000000000 0.20 Ga # 21: 0.250000000000 0.250000000000 0.000000000000 0.20 Ga # 22: 0.250000000000 0.250000000000 0.250000000000 0.20 Ga # 23: 0.250000000000 0.250000000000 0.500000000000 0.20 Ga # 24: 0.250000000000 0.250000000000 0.750000000000 0.20 Ga # 25: 0.250000000000 0.500000000000 0.000000000000 0.20 Ga # 26: 0.250000000000 0.500000000000 0.250000000000 0.20 Ga # 27: 0.250000000000 0.500000000000 0.500000000000 0.20 Ga # 28: 0.250000000000 0.500000000000 0.750000000000 0.20 Ga # 29: 0.250000000000 0.750000000000 0.000000000000 0.20 Ga # 30: 0.250000000000 0.750000000000 0.250000000000 0.20 Ga # 31: 0.250000000000 0.750000000000 0.500000000000 0.20 Ga # 32: 0.250000000000 0.750000000000 0.750000000000 0.20 Ga # 33: 0.500000000000 0.000000000000 0.000000000000 0.20 Ga # 34: 0.500000000000 0.000000000000 0.250000000000 0.20 Ga # 35: 0.500000000000 0.000000000000 0.500000000000 0.20 Ga # 36: 0.500000000000 0.000000000000 0.750000000000 0.20 Ga # 37: 0.500000000000 0.250000000000 0.000000000000 0.20 Ga # 38: 0.500000000000 0.250000000000 0.250000000000 0.20 Ga # 39: 0.500000000000 0.250000000000 0.500000000000 0.20 Ga # 40: 0.500000000000 0.250000000000 0.750000000000 0.20 Ga # 41: 0.500000000000 0.500000000000 0.000000000000 0.20 Ga # 42: 0.500000000000 0.500000000000 0.250000000000 0.20 Ga # 43: 0.500000000000 0.500000000000 0.500000000000 0.20 Ga # 44: 0.500000000000 0.500000000000 0.750000000000 0.20 Ga # 45: 0.500000000000 0.750000000000 0.000000000000 0.20 Ga # 46: 0.500000000000 0.750000000000 0.250000000000 0.20 Ga # 47: 0.500000000000 0.750000000000 0.500000000000 0.20 Ga # 48: 0.500000000000 0.750000000000 0.750000000000 0.20 Ga # 49: 0.750000000000 0.000000000000 0.000000000000 0.20 Ga # 50: 0.750000000000 0.000000000000 0.250000000000 0.20 Ga # 51: 0.750000000000 0.000000000000 0.500000000000 0.20 Ga # 52: 0.750000000000 0.000000000000 0.750000000000 0.20 Ga # 53: 0.750000000000 0.250000000000 0.000000000000 0.20 Ga # 54: 0.750000000000 0.250000000000 0.250000000000 0.20 Ga # 55: 0.750000000000 0.250000000000 0.500000000000 0.20 Ga # 56: 0.750000000000 0.250000000000 0.750000000000 0.20 Ga # 57: 0.750000000000 0.500000000000 0.000000000000 0.20 Ga # 58: 0.750000000000 0.500000000000 0.250000000000 0.20 Ga # 59: 0.750000000000 0.500000000000 0.500000000000 0.20 Ga # 60: 0.750000000000 0.500000000000 0.750000000000 0.20 Ga # 61: 0.750000000000 0.750000000000 0.000000000000 0.20 Ga # 62: 0.750000000000 0.750000000000 0.250000000000 0.20 Ga # 63: 0.750000000000 0.750000000000 0.500000000000 0.20 Ga # 64: 0.750000000000 0.750000000000 0.750000000000 0.20 As # 1: 0.062500000000 0.062500000000 0.062500000000 0.20 As # 2: 0.062500000000 0.062500000000 0.312500000000 0.20 As # 3: 0.062500000000 0.062500000000 0.562500000000 0.20 As # 4: 0.062500000000 0.062500000000 0.812500000000 0.20 As # 5: 0.062500000000 0.312500000000 0.062500000000 0.20 As # 6: 0.062500000000 0.312500000000 0.312500000000 0.20 As # 7: 0.062500000000 0.312500000000 0.562500000000 0.20 As # 8: 0.062500000000 0.312500000000 0.812500000000 0.20 As # 9: 0.062500000000 0.562500000000 0.062500000000 0.20 As # 10: 0.062500000000 0.562500000000 0.312500000000 0.20 As # 11: 0.062500000000 0.562500000000 0.562500000000 0.20 As # 12: 0.062500000000 0.562500000000 0.812500000000 0.20 As # 13: 0.062500000000 0.812500000000 0.062500000000 0.20 As # 14: 0.062500000000 0.812500000000 0.312500000000 0.20 As # 15: 0.062500000000 0.812500000000 0.562500000000 0.20 As # 16: 0.062500000000 0.812500000000 0.812500000000 0.20 As # 17: 0.312500000000 0.062500000000 0.062500000000 0.20 As # 18: 0.312500000000 0.062500000000 0.312500000000 0.20 As # 19: 0.312500000000 0.062500000000 0.562500000000 0.20 As # 20: 0.312500000000 0.062500000000 0.812500000000 0.20 As # 21: 0.312500000000 0.312500000000 0.062500000000 0.20 As # 22: 0.312500000000 0.312500000000 0.312500000000 0.20 As # 23: 0.312500000000 0.312500000000 0.562500000000 0.20 As # 24: 0.312500000000 0.312500000000 0.812500000000 0.20 As # 25: 0.312500000000 0.562500000000 0.062500000000 0.20 As # 26: 0.312500000000 0.562500000000 0.312500000000 0.20 As # 27: 0.312500000000 0.562500000000 0.562500000000 0.20 As # 28: 0.312500000000 0.562500000000 0.812500000000 0.20 As # 29: 0.312500000000 0.812500000000 0.062500000000 0.20 As # 30: 0.312500000000 0.812500000000 0.312500000000 0.20 As # 31: 0.312500000000 0.812500000000 0.562500000000 0.20 As # 32: 0.312500000000 0.812500000000 0.812500000000 0.20 As # 33: 0.562500000000 0.062500000000 0.062500000000 0.20 As # 34: 0.562500000000 0.062500000000 0.312500000000 0.20 As # 35: 0.562500000000 0.062500000000 0.562500000000 0.20 As # 36: 0.562500000000 0.062500000000 0.812500000000 0.20 As # 37: 0.562500000000 0.312500000000 0.062500000000 0.20 As # 38: 0.562500000000 0.312500000000 0.312500000000 0.20 As # 39: 0.562500000000 0.312500000000 0.562500000000 0.20 As # 40: 0.562500000000 0.312500000000 0.812500000000 0.20 As # 41: 0.562500000000 0.562500000000 0.062500000000 0.20 As # 42: 0.562500000000 0.562500000000 0.312500000000 0.20 As # 43: 0.562500000000 0.562500000000 0.562500000000 0.20 As # 44: 0.562500000000 0.562500000000 0.812500000000 0.20 As # 45: 0.562500000000 0.812500000000 0.062500000000 0.20 As # 46: 0.562500000000 0.812500000000 0.312500000000 0.20 As # 47: 0.562500000000 0.812500000000 0.562500000000 0.20 As # 48: 0.562500000000 0.812500000000 0.812500000000 0.20 As # 49: 0.812500000000 0.062500000000 0.062500000000 0.20 As # 50: 0.812500000000 0.062500000000 0.312500000000 0.20 As # 51: 0.812500000000 0.062500000000 0.562500000000 0.20 As # 52: 0.812500000000 0.062500000000 0.812500000000 0.20 As # 53: 0.812500000000 0.312500000000 0.062500000000 0.20 As # 54: 0.812500000000 0.312500000000 0.312500000000 0.20 As # 55: 0.812500000000 0.312500000000 0.562500000000 0.20 As # 56: 0.812500000000 0.312500000000 0.812500000000 0.20 As # 57: 0.812500000000 0.562500000000 0.062500000000 0.20 As # 58: 0.812500000000 0.562500000000 0.312500000000 0.20 As # 59: 0.812500000000 0.562500000000 0.562500000000 0.20 As # 60: 0.812500000000 0.562500000000 0.812500000000 0.20 As # 61: 0.812500000000 0.812500000000 0.062500000000 0.20 As # 62: 0.812500000000 0.812500000000 0.312500000000 0.20 As # 63: 0.812500000000 0.812500000000 0.562500000000 0.20 As # 64: 0.812500000000 0.812500000000 0.812500000000 0.20 atomic positions in cartesian coordinates: Ga # 1: 0.000000000000 0.000000000000 0.000000000000 0.20 Ga # 2: 5.345726345111 0.000000000000 5.345726345111 0.20 Ga # 3: 10.691452690222 0.000000000000 10.691452690222 0.20 Ga # 4: 16.037179035333 0.000000000000 16.037179035333 0.20 Ga # 5: 0.000000000000 5.345726345111 5.345726345111 0.20 Ga # 6: 5.345726345111 5.345726345111 10.691452690222 0.20 Ga # 7: 10.691452690222 5.345726345111 16.037179035333 0.20 Ga # 8: 16.037179035333 5.345726345111 21.382905380445 0.20 Ga # 9: 0.000000000000 10.691452690222 10.691452690222 0.20 Ga # 10: 5.345726345111 10.691452690222 16.037179035333 0.20 Ga # 11: 10.691452690222 10.691452690222 21.382905380445 0.20 Ga # 12: 16.037179035333 10.691452690222 26.728631725556 0.20 Ga # 13: 0.000000000000 16.037179035333 16.037179035333 0.20 Ga # 14: 5.345726345111 16.037179035333 21.382905380445 0.20 Ga # 15: 10.691452690222 16.037179035333 26.728631725556 0.20 Ga # 16: 16.037179035333 16.037179035333 32.074358070667 0.20 Ga # 17: 5.345726345111 5.345726345111 0.000000000000 0.20 Ga # 18: 10.691452690222 5.345726345111 5.345726345111 0.20 Ga # 19: 16.037179035333 5.345726345111 10.691452690222 0.20 Ga # 20: 21.382905380445 5.345726345111 16.037179035333 0.20 Ga # 21: 5.345726345111 10.691452690222 5.345726345111 0.20 Ga # 22: 10.691452690222 10.691452690222 10.691452690222 0.20 Ga # 23: 16.037179035333 10.691452690222 16.037179035333 0.20 Ga # 24: 21.382905380445 10.691452690222 21.382905380445 0.20 Ga # 25: 5.345726345111 16.037179035333 10.691452690222 0.20 Ga # 26: 10.691452690222 16.037179035333 16.037179035333 0.20 Ga # 27: 16.037179035333 16.037179035333 21.382905380445 0.20 Ga # 28: 21.382905380445 16.037179035333 26.728631725556 0.20 Ga # 29: 5.345726345111 21.382905380445 16.037179035333 0.20 Ga # 30: 10.691452690222 21.382905380445 21.382905380445 0.20 Ga # 31: 16.037179035333 21.382905380445 26.728631725556 0.20 Ga # 32: 21.382905380445 21.382905380445 32.074358070667 0.20 Ga # 33: 10.691452690222 10.691452690222 0.000000000000 0.20 Ga # 34: 16.037179035333 10.691452690222 5.345726345111 0.20 Ga # 35: 21.382905380445 10.691452690222 10.691452690222 0.20 Ga # 36: 26.728631725556 10.691452690222 16.037179035333 0.20 Ga # 37: 10.691452690222 16.037179035333 5.345726345111 0.20 Ga # 38: 16.037179035333 16.037179035333 10.691452690222 0.20 Ga # 39: 21.382905380445 16.037179035333 16.037179035333 0.20 Ga # 40: 26.728631725556 16.037179035333 21.382905380445 0.20 Ga # 41: 10.691452690222 21.382905380445 10.691452690222 0.20 Ga # 42: 16.037179035333 21.382905380445 16.037179035333 0.20 Ga # 43: 21.382905380445 21.382905380445 21.382905380445 0.20 Ga # 44: 26.728631725556 21.382905380445 26.728631725556 0.20 Ga # 45: 10.691452690222 26.728631725556 16.037179035333 0.20 Ga # 46: 16.037179035333 26.728631725556 21.382905380445 0.20 Ga # 47: 21.382905380445 26.728631725556 26.728631725556 0.20 Ga # 48: 26.728631725556 26.728631725556 32.074358070667 0.20 Ga # 49: 16.037179035333 16.037179035333 0.000000000000 0.20 Ga # 50: 21.382905380445 16.037179035333 5.345726345111 0.20 Ga # 51: 26.728631725556 16.037179035333 10.691452690222 0.20 Ga # 52: 32.074358070667 16.037179035333 16.037179035333 0.20 Ga # 53: 16.037179035333 21.382905380445 5.345726345111 0.20 Ga # 54: 21.382905380445 21.382905380445 10.691452690222 0.20 Ga # 55: 26.728631725556 21.382905380445 16.037179035333 0.20 Ga # 56: 32.074358070667 21.382905380445 21.382905380445 0.20 Ga # 57: 16.037179035333 26.728631725556 10.691452690222 0.20 Ga # 58: 21.382905380445 26.728631725556 16.037179035333 0.20 Ga # 59: 26.728631725556 26.728631725556 21.382905380445 0.20 Ga # 60: 32.074358070667 26.728631725556 26.728631725556 0.20 Ga # 61: 16.037179035333 32.074358070667 16.037179035333 0.20 Ga # 62: 21.382905380445 32.074358070667 21.382905380445 0.20 Ga # 63: 26.728631725556 32.074358070667 26.728631725556 0.20 Ga # 64: 32.074358070667 32.074358070667 32.074358070667 0.20 As # 1: 2.672863172556 2.672863172556 2.672863172556 0.20 As # 2: 8.018589517667 2.672863172556 8.018589517667 0.20 As # 3: 13.364315862778 2.672863172556 13.364315862778 0.20 As # 4: 18.710042207889 2.672863172556 18.710042207889 0.20 As # 5: 2.672863172556 8.018589517667 8.018589517667 0.20 As # 6: 8.018589517667 8.018589517667 13.364315862778 0.20 As # 7: 13.364315862778 8.018589517667 18.710042207889 0.20 As # 8: 18.710042207889 8.018589517667 24.055768553000 0.20 As # 9: 2.672863172556 13.364315862778 13.364315862778 0.20 As # 10: 8.018589517667 13.364315862778 18.710042207889 0.20 As # 11: 13.364315862778 13.364315862778 24.055768553000 0.20 As # 12: 18.710042207889 13.364315862778 29.401494898111 0.20 As # 13: 2.672863172556 18.710042207889 18.710042207889 0.20 As # 14: 8.018589517667 18.710042207889 24.055768553000 0.20 As # 15: 13.364315862778 18.710042207889 29.401494898111 0.20 As # 16: 18.710042207889 18.710042207889 34.747221243222 0.20 As # 17: 8.018589517667 8.018589517667 2.672863172556 0.20 As # 18: 13.364315862778 8.018589517667 8.018589517667 0.20 As # 19: 18.710042207889 8.018589517667 13.364315862778 0.20 As # 20: 24.055768553000 8.018589517667 18.710042207889 0.20 As # 21: 8.018589517667 13.364315862778 8.018589517667 0.20 As # 22: 13.364315862778 13.364315862778 13.364315862778 0.20 As # 23: 18.710042207889 13.364315862778 18.710042207889 0.20 As # 24: 24.055768553000 13.364315862778 24.055768553000 0.20 As # 25: 8.018589517667 18.710042207889 13.364315862778 0.20 As # 26: 13.364315862778 18.710042207889 18.710042207889 0.20 As # 27: 18.710042207889 18.710042207889 24.055768553000 0.20 As # 28: 24.055768553000 18.710042207889 29.401494898111 0.20 As # 29: 8.018589517667 24.055768553000 18.710042207889 0.20 As # 30: 13.364315862778 24.055768553000 24.055768553000 0.20 As # 31: 18.710042207889 24.055768553000 29.401494898111 0.20 As # 32: 24.055768553000 24.055768553000 34.747221243222 0.20 As # 33: 13.364315862778 13.364315862778 2.672863172556 0.20 As # 34: 18.710042207889 13.364315862778 8.018589517667 0.20 As # 35: 24.055768553000 13.364315862778 13.364315862778 0.20 As # 36: 29.401494898111 13.364315862778 18.710042207889 0.20 As # 37: 13.364315862778 18.710042207889 8.018589517667 0.20 As # 38: 18.710042207889 18.710042207889 13.364315862778 0.20 As # 39: 24.055768553000 18.710042207889 18.710042207889 0.20 As # 40: 29.401494898111 18.710042207889 24.055768553000 0.20 As # 41: 13.364315862778 24.055768553000 13.364315862778 0.20 As # 42: 18.710042207889 24.055768553000 18.710042207889 0.20 As # 43: 24.055768553000 24.055768553000 24.055768553000 0.20 As # 44: 29.401494898111 24.055768553000 29.401494898111 0.20 As # 45: 13.364315862778 29.401494898111 18.710042207889 0.20 As # 46: 18.710042207889 29.401494898111 24.055768553000 0.20 As # 47: 24.055768553000 29.401494898111 29.401494898111 0.20 As # 48: 29.401494898111 29.401494898111 34.747221243222 0.20 As # 49: 18.710042207889 18.710042207889 2.672863172556 0.20 As # 50: 24.055768553000 18.710042207889 8.018589517667 0.20 As # 51: 29.401494898111 18.710042207889 13.364315862778 0.20 As # 52: 34.747221243222 18.710042207889 18.710042207889 0.20 As # 53: 18.710042207889 24.055768553000 8.018589517667 0.20 As # 54: 24.055768553000 24.055768553000 13.364315862778 0.20 As # 55: 29.401494898111 24.055768553000 18.710042207889 0.20 As # 56: 34.747221243222 24.055768553000 24.055768553000 0.20 As # 57: 18.710042207889 29.401494898111 13.364315862778 0.20 As # 58: 24.055768553000 29.401494898111 18.710042207889 0.20 As # 59: 29.401494898111 29.401494898111 24.055768553000 0.20 As # 60: 34.747221243222 29.401494898111 29.401494898111 0.20 As # 61: 18.710042207889 34.747221243222 18.710042207889 0.20 As # 62: 24.055768553000 34.747221243222 24.055768553000 0.20 As # 63: 29.401494898111 34.747221243222 29.401494898111 0.20 As # 64: 34.747221243222 34.747221243222 34.747221243222 0.20 Cell volume =19553.7536 au. lattice vectors (a.u.) 21.382905380445 21.382905380445 0.000000000000 0.000000000000 21.382905380445 21.382905380445 21.382905380445 0.000000000000 21.382905380445 reciprocal basis (a.u.) 0.146920757385 0.146920757385 -0.146920757385 -0.146920757385 0.146920757385 0.146920757385 0.146920757385 -0.146920757385 0.146920757385 read transformation matrices (nonprimitive translations) from file: 1 1 0 0 0 1 0 0 0 1 0.00000 0.00000 0.00000 2 0 0 1 -1 -1 -1 1 0 0 0.00000 0.00000 0.00000 3 0 1 0 1 0 0 -1 -1 -1 0.00000 0.00000 0.00000 4 -1 -1 -1 0 0 1 0 1 0 0.00000 0.00000 0.00000 5 0 0 1 1 0 0 0 1 0 0.00000 0.00000 0.00000 6 1 0 0 0 0 1 -1 -1 -1 0.00000 0.00000 0.00000 7 -1 -1 -1 0 1 0 1 0 0 0.00000 0.00000 0.00000 8 0 1 0 -1 -1 -1 0 0 1 0.00000 0.00000 0.00000 9 0 1 0 0 0 1 1 0 0 0.00000 0.00000 0.00000 10 -1 -1 -1 1 0 0 0 0 1 0.00000 0.00000 0.00000 11 1 0 0 -1 -1 -1 0 1 0 0.00000 0.00000 0.00000 12 0 0 1 0 1 0 -1 -1 -1 0.00000 0.00000 0.00000 13 1 0 0 0 0 1 0 1 0 0.00000 0.00000 0.00000 14 0 0 1 1 0 0 -1 -1 -1 0.00000 0.00000 0.00000 15 0 1 0 -1 -1 -1 1 0 0 0.00000 0.00000 0.00000 16 -1 -1 -1 0 1 0 0 0 1 0.00000 0.00000 0.00000 17 0 0 1 0 1 0 1 0 0 0.00000 0.00000 0.00000 18 1 0 0 -1 -1 -1 0 0 1 0.00000 0.00000 0.00000 19 -1 -1 -1 1 0 0 0 1 0 0.00000 0.00000 0.00000 20 0 1 0 0 0 1 -1 -1 -1 0.00000 0.00000 0.00000 21 0 1 0 1 0 0 0 0 1 0.00000 0.00000 0.00000 22 -1 -1 -1 0 0 1 1 0 0 0.00000 0.00000 0.00000 23 1 0 0 0 1 0 -1 -1 -1 0.00000 0.00000 0.00000 24 0 0 1 -1 -1 -1 0 1 0 0.00000 0.00000 0.00000 TIME FOR CRYSTAL SYMMETRY DETERMINATION: 0.078 SECONDS EXCHANGE-CORRELATION: CEPERLEY-ALDER ENERGY CUTOFF EMAX = 25.000000 BROYDEN MIXING CUTOFF = 5.000000 ENERGY SUBMATRIX CUTOFF EMAX = 3.000000 POTENTIAL CONVERGENCE CRITERION = 0.100000E-05 SAFETY FOR DIAGONALIZATION = 1.000000 DIAGONALIZATION ACCURACY = 0.100000E-11 DIAGONALIZATION METHOD = Grassmann POTENITAL MIXING METHOD = pulay_kerker GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION ADDITIONAL OUTPUT: DIAGPERF ADDITIONAL OUTPUT: TIMING ADDITIONAL OUTPUT: DIAGCONV ================ JOB: SELF-CONSISTENT FIELD ===================== TIME FOR GSPACE SETUP: 2.824 SIZE OF POTENTIAL GSPACE = 10325 WITH FFT GRID 110 110 110 POTENTIALS : ------------ vql0= 16.3532328701578500 vql0= 33.1563673748250025 Nonlocal potential: ------------------ Number of projectors: 512 NORMALIZED EWALD ENERGY = -29019.45143969 EWALD ANALYSIS ************** 1/3 ENERGY : ENERGY (RY) *V (RY*A.U.) -1077.1573582567 -29019.451439689 FORCES(CARTESIAN) : N COORD FORCE (RY/A.U.) A1 A2 A3 -X- -Y- -Z- 1 0.000 0.000 0.000 0.000000 0.000000 0.000000 2 0.000 0.000 0.250 0.000000 0.000000 0.000000 3 0.000 0.000 0.500 0.000000 0.000000 0.000000 4 0.000 0.000 0.750 0.000000 0.000000 0.000000 5 0.000 0.250 0.000 0.000000 0.000000 0.000000 6 0.000 0.250 0.250 0.000000 0.000000 0.000000 7 0.000 0.250 0.500 0.000000 0.000000 0.000000 8 0.000 0.250 0.750 0.000000 0.000000 0.000000 9 0.000 0.500 0.000 0.000000 0.000000 0.000000 10 0.000 0.500 0.250 0.000000 0.000000 0.000000 11 0.000 0.500 0.500 0.000000 0.000000 0.000000 12 0.000 0.500 0.750 0.000000 0.000000 0.000000 13 0.000 0.750 0.000 0.000000 0.000000 0.000000 14 0.000 0.750 0.250 0.000000 0.000000 0.000000 15 0.000 0.750 0.500 0.000000 0.000000 0.000000 16 0.000 0.750 0.750 0.000000 0.000000 0.000000 17 0.250 0.000 0.000 0.000000 0.000000 0.000000 18 0.250 0.000 0.250 0.000000 0.000000 0.000000 19 0.250 0.000 0.500 0.000000 0.000000 0.000000 20 0.250 0.000 0.750 0.000000 0.000000 0.000000 21 0.250 0.250 0.000 0.000000 0.000000 0.000000 22 0.250 0.250 0.250 0.000000 0.000000 0.000000 23 0.250 0.250 0.500 0.000000 0.000000 0.000000 24 0.250 0.250 0.750 0.000000 0.000000 0.000000 25 0.250 0.500 0.000 0.000000 0.000000 0.000000 26 0.250 0.500 0.250 0.000000 0.000000 0.000000 27 0.250 0.500 0.500 0.000000 0.000000 0.000000 28 0.250 0.500 0.750 0.000000 0.000000 0.000000 29 0.250 0.750 0.000 0.000000 0.000000 0.000000 30 0.250 0.750 0.250 0.000000 0.000000 0.000000 31 0.250 0.750 0.500 0.000000 0.000000 0.000000 32 0.250 0.750 0.750 0.000000 0.000000 0.000000 33 0.500 0.000 0.000 0.000000 0.000000 0.000000 34 0.500 0.000 0.250 0.000000 0.000000 0.000000 35 0.500 0.000 0.500 0.000000 0.000000 0.000000 36 0.500 0.000 0.750 0.000000 0.000000 0.000000 37 0.500 0.250 0.000 0.000000 0.000000 0.000000 38 0.500 0.250 0.250 0.000000 0.000000 0.000000 39 0.500 0.250 0.500 0.000000 0.000000 0.000000 40 0.500 0.250 0.750 0.000000 0.000000 0.000000 41 0.500 0.500 0.000 0.000000 0.000000 0.000000 42 0.500 0.500 0.250 0.000000 0.000000 0.000000 43 0.500 0.500 0.500 0.000000 0.000000 0.000000 44 0.500 0.500 0.750 0.000000 0.000000 0.000000 45 0.500 0.750 0.000 0.000000 0.000000 0.000000 46 0.500 0.750 0.250 0.000000 0.000000 0.000000 47 0.500 0.750 0.500 0.000000 0.000000 0.000000 48 0.500 0.750 0.750 0.000000 0.000000 0.000000 49 0.750 0.000 0.000 0.000000 0.000000 0.000000 50 0.750 0.000 0.250 0.000000 0.000000 0.000000 51 0.750 0.000 0.500 0.000000 0.000000 0.000000 52 0.750 0.000 0.750 0.000000 0.000000 0.000000 53 0.750 0.250 0.000 0.000000 0.000000 0.000000 54 0.750 0.250 0.250 0.000000 0.000000 0.000000 55 0.750 0.250 0.500 0.000000 0.000000 0.000000 56 0.750 0.250 0.750 0.000000 0.000000 0.000000 57 0.750 0.500 0.000 0.000000 0.000000 0.000000 58 0.750 0.500 0.250 0.000000 0.000000 0.000000 59 0.750 0.500 0.500 0.000000 0.000000 0.000000 60 0.750 0.500 0.750 0.000000 0.000000 0.000000 61 0.750 0.750 0.000 0.000000 0.000000 0.000000 62 0.750 0.750 0.250 0.000000 0.000000 0.000000 63 0.750 0.750 0.500 0.000000 0.000000 0.000000 64 0.750 0.750 0.750 0.000000 0.000000 0.000000 65 0.062 0.062 0.062 0.000000 0.000000 0.000000 66 0.062 0.062 0.312 0.000000 0.000000 0.000000 67 0.062 0.062 0.562 0.000000 0.000000 0.000000 68 0.062 0.062 0.813 0.000000 0.000000 0.000000 69 0.062 0.312 0.062 0.000000 0.000000 0.000000 70 0.062 0.312 0.312 0.000000 0.000000 0.000000 71 0.062 0.312 0.562 0.000000 0.000000 0.000000 72 0.062 0.312 0.813 0.000000 0.000000 0.000000 73 0.062 0.562 0.062 0.000000 0.000000 0.000000 74 0.062 0.562 0.312 0.000000 0.000000 0.000000 75 0.062 0.562 0.562 0.000000 0.000000 0.000000 76 0.062 0.562 0.813 0.000000 0.000000 0.000000 77 0.062 0.813 0.062 0.000000 0.000000 0.000000 78 0.062 0.813 0.312 0.000000 0.000000 0.000000 79 0.062 0.813 0.562 0.000000 0.000000 0.000000 80 0.062 0.813 0.813 0.000000 0.000000 0.000000 81 0.312 0.062 0.062 0.000000 0.000000 0.000000 82 0.312 0.062 0.312 0.000000 0.000000 0.000000 83 0.312 0.062 0.562 0.000000 0.000000 0.000000 84 0.312 0.062 0.813 0.000000 0.000000 0.000000 85 0.312 0.312 0.062 0.000000 0.000000 0.000000 86 0.312 0.312 0.312 0.000000 0.000000 0.000000 87 0.312 0.312 0.562 0.000000 0.000000 0.000000 88 0.312 0.312 0.813 0.000000 0.000000 0.000000 89 0.312 0.562 0.062 0.000000 0.000000 0.000000 90 0.312 0.562 0.312 0.000000 0.000000 0.000000 91 0.312 0.562 0.562 0.000000 0.000000 0.000000 92 0.312 0.562 0.813 0.000000 0.000000 0.000000 93 0.312 0.813 0.062 0.000000 0.000000 0.000000 94 0.312 0.813 0.312 0.000000 0.000000 0.000000 95 0.312 0.813 0.562 0.000000 0.000000 0.000000 96 0.312 0.813 0.813 0.000000 0.000000 0.000000 97 0.562 0.062 0.062 0.000000 0.000000 0.000000 98 0.562 0.062 0.312 0.000000 0.000000 0.000000 99 0.562 0.062 0.562 0.000000 0.000000 0.000000 100 0.562 0.062 0.813 0.000000 0.000000 0.000000 101 0.562 0.312 0.062 0.000000 0.000000 0.000000 102 0.562 0.312 0.312 0.000000 0.000000 0.000000 103 0.562 0.312 0.562 0.000000 0.000000 0.000000 104 0.562 0.312 0.813 0.000000 0.000000 0.000000 105 0.562 0.562 0.062 0.000000 0.000000 0.000000 106 0.562 0.562 0.312 0.000000 0.000000 0.000000 107 0.562 0.562 0.562 0.000000 0.000000 0.000000 108 0.562 0.562 0.813 0.000000 0.000000 0.000000 109 0.562 0.813 0.062 0.000000 0.000000 0.000000 110 0.562 0.813 0.312 0.000000 0.000000 0.000000 111 0.562 0.813 0.562 0.000000 0.000000 0.000000 112 0.562 0.813 0.813 0.000000 0.000000 0.000000 113 0.813 0.062 0.062 0.000000 0.000000 0.000000 114 0.813 0.062 0.312 0.000000 0.000000 0.000000 115 0.813 0.062 0.562 0.000000 0.000000 0.000000 116 0.813 0.062 0.813 0.000000 0.000000 0.000000 117 0.813 0.312 0.062 0.000000 0.000000 0.000000 118 0.813 0.312 0.312 0.000000 0.000000 0.000000 119 0.813 0.312 0.562 0.000000 0.000000 0.000000 120 0.813 0.312 0.813 0.000000 0.000000 0.000000 121 0.813 0.562 0.062 0.000000 0.000000 0.000000 122 0.813 0.562 0.312 0.000000 0.000000 0.000000 123 0.813 0.562 0.562 0.000000 0.000000 0.000000 124 0.813 0.562 0.813 0.000000 0.000000 0.000000 125 0.813 0.813 0.062 0.000000 0.000000 0.000000 126 0.813 0.813 0.312 0.000000 0.000000 0.000000 127 0.813 0.813 0.562 0.000000 0.000000 0.000000 128 0.813 0.813 0.813 0.000000 0.000000 0.000000 STRESS(CARTESIAN) : SIGMA * V (RY) -XX- -YY- -ZZ- -XY- -YZ- -ZX- ****************************** 0.000000 0.000000 0.000000 TIME FOR EWALD CALCULATION: 1.696 K POINT GENERATION: ------------------ 1 K POINTS GENERATED BY PROGRAM FROM PARAMETERS : N = 1 1 1 S = 0.50 0.50 0.50 NB = 256 I W RK RKCAR EKIN 1 1.0000000 0.5000 0.5000 0.5000 0.073 0.073 0.073 0.016 HAMILTON MATRIX DIMENSIONS: --------------------------- K-POINT DIMENSION TIME FOR GSPACE SETUP: 0.217 1 0.5000 0.5000 0.5000 41302 SCREENING : ----------- MAX AND MIN OF CHARGE DENSITY 1747.4883 72.8665 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 TIME FOR VELECT: 0.217 11.2697361707687378 SCFLOOP TIME BEFORE ITERATION 1 MAX AND MIN OF POTENTIAL 0.7856 -7.5014 MAX AND MIN COMPLEX COMPONENT 0.0 0.0 TIME FOR GSPACE SETUP: 0.002 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 3.816833 pot decl read_pseudo = 1.575470 pot_gspace = 6.472702 vout = 0.157547 k_gspace = 0.125381 wavefunction- all k = 5.137482 mixing in scfloop = 6.616974 k-space NON-local = 12.117188 + start guess memory glist-to map vloc = 1.531250 dense ham = 1.531250 vnlsub map Vnon-loc = 5.250000 or + diagonalization memory wf copy in CG = 25.687408 occupied space in CG = 2.078888 Estimated total memory usage: 75.786 MBytes / proc START GUESS SIZE 1718 PROCESSOR GRID 4 x 8 BLOCKSIZE 32 START GUESS SIZE 1718 TOOK 7.35 SECONDS FOR DIAG, AND 21.83 TOTAL TIME FOR 260 FFTS: 6.668710, MFLOPS= 152.933865 TIME FOR 512 PROJECTORS: 2.410047, MFLOPS= 1140.059344 Residual trace of H ---------------- ------------------ 94.0198361333740991 1 rho 135.980007027432350 TIME FOR 260 FFTS: 6.844081, MFLOPS= 149.015128 TIME FOR 512 PROJECTORS: 2.250640, MFLOPS= 1220.806927 38.8160635374574383 2 rho 128.274959430331620 TIME FOR 260 FFTS: 6.837304, MFLOPS= 149.162822 TIME FOR 512 PROJECTORS: 2.250851, MFLOPS= 1220.692227 9.42488522981025767 3 rho 116.285814880321652 TIME FOR 260 FFTS: 6.649813, MFLOPS= 153.368467 TIME FOR 512 PROJECTORS: 2.250500, MFLOPS= 1220.882975 3.88683668172238228 4 rho 112.135236599436510 TIME FOR 260 FFTS: 6.617001, MFLOPS= 154.128962 TIME FOR 512 PROJECTORS: 2.250993, MFLOPS= 1220.615557 1.32414048407123675 5 rho 111.855667518203958 TIME FOR 260 FFTS: 6.604869, MFLOPS= 154.412091 TIME FOR 512 PROJECTORS: 2.384268, MFLOPS= 1152.386098 0.343131695794781533 6 rho 111.379477541452033 TIME FOR 260 FFTS: 6.781997, MFLOPS= 150.379239 TIME FOR 512 PROJECTORS: 2.263943, MFLOPS= 1213.633597 0.582233627254426511 7 rho 111.188890078450754 TIME FOR 260 FFTS: 6.589131, MFLOPS= 154.780879 TIME FOR 512 PROJECTORS: 2.290511, MFLOPS= 1199.556125 0.632476002177816826E-01 8 rho 111.151287346900631 TIME FOR 260 FFTS: 6.620633, MFLOPS= 154.044416 TIME FOR 512 PROJECTORS: 2.290172, MFLOPS= 1199.733704 after 8 iter., residual error = 0.632476E-01 DOING OCC. SPACE DIAG in parallel OCC. SPACE SIZE 260 PROCESSOR GRID 4 x 6 BLOCKSIZE 44 TIME FOR MATRIX-MATRIX: 1.489610, MFLOPS= 1170.829608 DIAGONALIZATION TOOK 8 ITERATIONS AND 111.522 SECONDS The Fermi level (includes vxc(0)) is 0.27889951 Ry vxc0(1)= -0.64360011 Ry k-point: 1 -0.754 -0.754 -0.724 -0.724 -0.724 -0.724 -0.724 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.724 -0.697 -0.697 -0.697 -0.697 -0.697 -0.697 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.677 -0.677 -0.669 -0.669 -0.669 -0.669 -0.669 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.669 -0.652 -0.652 -0.652 -0.652 -0.652 -0.652 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.652 -0.652 -0.652 -0.652 -0.652 -0.652 -0.648 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.648 -0.648 -0.648 -0.648 -0.648 -0.627 -0.627 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.627 -0.627 -0.627 -0.627 -0.614 -0.614 -0.614 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.614 -0.614 -0.614 -0.611 -0.611 -0.611 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.611 -0.611 -0.611 -0.611 -0.611 -0.611 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.611 -0.311 -0.311 -0.311 -0.311 -0.311 -0.311 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.308 -0.308 -0.308 -0.308 -0.308 -0.308 -0.308 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.308 -0.308 -0.308 -0.308 -0.308 -0.304 -0.304 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.304 -0.304 -0.304 -0.304 -0.299 -0.299 -0.299 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.299 -0.299 -0.299 -0.264 -0.264 -0.264 -0.264 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.264 -0.264 -0.264 -0.264 -0.264 -0.264 -0.264 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.264 -0.263 -0.263 -0.222 -0.222 -0.222 -0.222 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.222 -0.222 -0.190 -0.190 -0.190 -0.190 -0.190 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.190 -0.104 -0.104 -0.104 -0.104 -0.104 -0.104 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.099 -0.099 -0.099 -0.099 -0.099 -0.099 -0.099 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.099 -0.099 -0.099 -0.099 -0.099 -0.099 -0.099 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.099 -0.099 -0.099 -0.099 -0.059 -0.059 -0.059 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.059 -0.059 -0.059 -0.056 -0.056 -0.056 -0.056 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.056 -0.056 -0.056 -0.056 -0.056 -0.056 -0.056 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.056 -0.027 -0.027 -0.027 -0.027 -0.027 -0.027 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.027 -0.027 -0.027 -0.027 -0.027 -0.027 -0.016 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.016 -0.016 -0.016 -0.016 -0.016 -0.010 -0.010 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) -0.010 -0.010 -0.010 -0.010 0.004 0.004 0.004 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.004 0.004 0.004 0.011 0.011 0.011 0.011 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.011 0.011 0.018 0.018 0.018 0.018 0.018 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.018 0.019 0.019 0.037 0.037 0.037 0.037 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.037 0.037 0.037 0.037 0.037 0.037 0.037 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.037 0.037 0.037 0.037 0.037 0.037 0.037 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.058 0.058 0.058 0.058 0.058 0.058 0.077 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.077 0.077 0.077 0.077 0.077 0.078 0.078 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.078 0.078 0.078 0.078 0.087 0.087 0.087 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.087 0.108 0.108 0.108 0.108 0.108 0.108 (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) (1.000) 0.141 0.141 0.141 0.141 0.301 0.301 0.301 (1.000) (1.000) (1.000) (1.000) (0.000) (0.000) (0.000) 0.301 (0.000) ( TIME FOR CHARGE DENSITY CALCULATION: 3.732 MAX AND MIN OF CHARGE DENSITY 1957.5196 43.0647 MAX AND MIN COMPLEX COMPONENT 0.22E-12 -0.23E-12 TIME FOR VELECT: 0.108 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 3840 LARGEST POTENTIAL DIFFERENCE: 0.674582E-02 WITH KINETIC ENERGY: 1.036114 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 214.6676323558 0.00000000 HXC CORRECTION = 130.0383789719 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 388.8139739514 0.00000000 IONIC ENERGY = -384.1474168433 0.00000000 NONLOCAL ENERGY = 79.9626962758 0.00000000 HARTREE ENERGY = 106.7211758982 0.00000000 EXCHANGE CORRELATION = -306.1758500357 0.00000000 ------------------------------------------------------- ALPHA TERM = 82.9677316189 0.00000000 EWALD TERM = -1077.1573582567 0.00000000 SMEARING CORRECTION = 0.0000000000 0.00000000 MAGNETIC CORRECTION = 0.0000000000 0.00000000 ------------------------------------------------------- NON-VARIATIONAL ETOT = -1109.0150473913 0.00000000 TOTAL ENERGY = -1109.0150473913 0.00000000 TIME FOR ETOTAL: 0.007 time for potential mixing 0.268220901489257812E-04 9 SCFLOOP # H*Psi AFTER ITERATION 1 ******************** WARNING: SCFLOOP NOT CONVERGED IN 1 ITERATIONS 162.726226806640625 SCFLOOP TIME AFTER ITERATION 2 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds = FFT time = 60.2136 NL time = 20.7315 occ space time = 0.9634 other cg time = 5.0259 init diag = 21.8405 overlap cg time = 8.7420 mzgemm m*m*len = 15.0794 flevel = 0.1019 charge = 3.7323 velect = 0.1083 etotal = 0.0080 io = 13.8165 mixing = 0.0001 setup = 0.3296 total = 150.6930 FORCE/STRESS ANALYSIS ********************* FORCES : COORD FORCE (Ry/a.u.) A1 A2 A3 -X- -Y- -Z- 1 0.000 0.000 0.000 0.0000000000 0.0000000000 0.0000000000 2 5.346 0.000 5.346 0.0000308258 0.0000342839 0.0000308258 3 10.691 0.000 10.691 0.0000000000 0.0001220618 0.0000000000 4 16.037 0.000 16.037 -0.0000308258 0.0000342839 -0.0000308258 5 0.000 5.346 5.346 0.0000342839 0.0000308258 0.0000308258 6 5.346 5.346 10.691 0.0000713438 0.0000713438 -0.0000206618 7 10.691 5.346 16.037 0.0000206618 0.0000713438 -0.0000713438 8 16.037 5.346 21.383 -0.0000308258 0.0000308258 -0.0000342839 9 0.000 10.691 10.691 0.0001220618 0.0000000000 0.0000000000 10 5.346 10.691 16.037 0.0000713438 0.0000206618 -0.0000713438 11 10.691 10.691 21.383 0.0000000000 0.0000000000 -0.0001220618 12 16.037 10.691 26.729 0.0000713438 -0.0000206618 -0.0000713438 13 0.000 16.037 16.037 0.0000342839 -0.0000308258 -0.0000308258 14 5.346 16.037 21.383 0.0000308258 -0.0000308258 -0.0000342839 15 10.691 16.037 26.729 -0.0000206618 0.0000713438 -0.0000713438 16 16.037 16.037 32.074 0.0000713438 0.0000713438 0.0000206618 17 5.346 5.346 0.000 0.0000308258 0.0000308258 0.0000342839 18 10.691 5.346 5.346 -0.0000206618 0.0000713438 0.0000713438 19 16.037 5.346 10.691 -0.0000713438 0.0000713438 0.0000206618 20 21.383 5.346 16.037 -0.0000342839 0.0000308258 -0.0000308258 21 5.346 10.691 5.346 0.0000713438 -0.0000206618 0.0000713438 22 10.691 10.691 10.691 0.0000000000 0.0000000000 0.0000000000 23 16.037 10.691 16.037 -0.0000713438 -0.0000206618 -0.0000713438 24 21.383 10.691 21.383 0.0000000000 0.0000697849 0.0000000000 25 5.346 16.037 10.691 0.0000713438 -0.0000713438 0.0000206618 26 10.691 16.037 16.037 -0.0000206618 -0.0000713438 -0.0000713438 27 16.037 16.037 21.383 0.0000308258 0.0000308258 -0.0000342839 28 21.383 16.037 26.729 0.0000342839 0.0000308258 -0.0000308258 29 5.346 21.383 16.037 0.0000308258 -0.0000342839 -0.0000308258 30 10.691 21.383 21.383 0.0000697849 0.0000000000 0.0000000000 31 16.037 21.383 26.729 0.0000308258 0.0000342839 -0.0000308258 32 21.383 21.383 32.074 0.0000000000 0.0000000000 -0.0000697849 33 10.691 10.691 0.000 0.0000000000 0.0000000000 0.0001220618 34 16.037 10.691 5.346 -0.0000713438 0.0000206618 0.0000713438 35 21.383 10.691 10.691 -0.0001220618 0.0000000000 0.0000000000 36 26.729 10.691 16.037 -0.0000713438 -0.0000206618 0.0000713438 37 10.691 16.037 5.346 0.0000206618 -0.0000713438 0.0000713438 38 16.037 16.037 10.691 -0.0000713438 -0.0000713438 -0.0000206618 39 21.383 16.037 16.037 -0.0000342839 0.0000308258 0.0000308258 40 26.729 16.037 21.383 -0.0000308258 0.0000308258 0.0000342839 41 10.691 21.383 10.691 0.0000000000 -0.0001220618 0.0000000000 42 16.037 21.383 16.037 0.0000308258 -0.0000342839 0.0000308258 43 21.383 21.383 21.383 0.0000000000 0.0000000000 0.0000000000 44 26.729 21.383 26.729 -0.0000308258 -0.0000342839 -0.0000308258 45 10.691 26.729 16.037 -0.0000206618 -0.0000713438 0.0000713438 46 16.037 26.729 21.383 0.0000308258 -0.0000308258 0.0000342839 47 21.383 26.729 26.729 -0.0000342839 -0.0000308258 -0.0000308258 48 26.729 26.729 32.074 -0.0000713438 -0.0000713438 0.0000206618 49 16.037 16.037 0.000 -0.0000308258 -0.0000308258 0.0000342839 50 21.383 16.037 5.346 -0.0000342839 -0.0000308258 0.0000308258 51 26.729 16.037 10.691 -0.0000713438 0.0000713438 -0.0000206618 52 32.074 16.037 16.037 0.0000206618 0.0000713438 0.0000713438 53 16.037 21.383 5.346 -0.0000308258 -0.0000342839 0.0000308258 54 21.383 21.383 10.691 0.0000000000 0.0000000000 0.0000697849 55 26.729 21.383 16.037 -0.0000308258 0.0000342839 0.0000308258 56 32.074 21.383 21.383 -0.0000697849 0.0000000000 0.0000000000 57 16.037 26.729 10.691 0.0000713438 -0.0000713438 -0.0000206618 58 21.383 26.729 16.037 0.0000342839 -0.0000308258 0.0000308258 59 26.729 26.729 21.383 -0.0000308258 -0.0000308258 -0.0000342839 60 32.074 26.729 26.729 0.0000206618 -0.0000713438 -0.0000713438 61 16.037 32.074 16.037 0.0000713438 0.0000206618 0.0000713438 62 21.383 32.074 21.383 0.0000000000 -0.0000697849 0.0000000000 63 26.729 32.074 26.729 -0.0000713438 0.0000206618 -0.0000713438 64 32.074 32.074 32.074 0.0000000000 0.0000000000 0.0000000000 65 2.673 2.673 2.673 -0.0000027827 -0.0000027827 -0.0000027827 66 8.019 2.673 8.019 0.0000487581 0.0001331769 0.0000487581 67 13.364 2.673 13.364 -0.0000487581 0.0001331769 -0.0000487581 68 18.710 2.673 18.710 0.0000027827 -0.0000027827 0.0000027827 69 2.673 8.019 8.019 0.0001331769 0.0000487581 0.0000487581 70 8.019 8.019 13.364 0.0001354021 0.0001354021 -0.0001354021 71 13.364 8.019 18.710 -0.0000487581 0.0000487581 -0.0001331769 72 18.710 8.019 24.056 0.0000098672 0.0000601373 -0.0000098672 73 2.673 13.364 13.364 0.0001331769 -0.0000487581 -0.0000487581 74 8.019 13.364 18.710 0.0000487581 -0.0000487581 -0.0001331769 75 13.364 13.364 24.056 0.0000168715 0.0000168715 -0.0001650635 76 18.710 13.364 29.401 0.0001650635 0.0000168715 -0.0000168715 77 2.673 18.710 18.710 -0.0000027827 0.0000027827 0.0000027827 78 8.019 18.710 24.056 0.0000601373 0.0000098672 -0.0000098672 79 13.364 18.710 29.401 0.0000168715 0.0001650635 -0.0000168715 80 18.710 18.710 34.747 0.0000098672 0.0000098672 -0.0000601373 81 8.019 8.019 2.673 0.0000487581 0.0000487581 0.0001331769 82 13.364 8.019 8.019 -0.0001354021 0.0001354021 0.0001354021 83 18.710 8.019 13.364 -0.0001331769 0.0000487581 -0.0000487581 84 24.056 8.019 18.710 -0.0000098672 0.0000601373 0.0000098672 85 8.019 13.364 8.019 0.0001354021 -0.0001354021 0.0001354021 86 13.364 13.364 13.364 -0.0001354021 -0.0001354021 -0.0001354021 87 18.710 13.364 18.710 0.0000220195 0.0000282507 0.0000220195 88 24.056 13.364 24.056 -0.0000220195 0.0000282507 -0.0000220195 89 8.019 18.710 13.364 0.0000487581 -0.0001331769 -0.0000487581 90 13.364 18.710 18.710 0.0000282507 0.0000220195 0.0000220195 91 18.710 18.710 24.056 0.0000291039 0.0000291039 -0.0000291039 92 24.056 18.710 29.401 -0.0000220195 0.0000220195 -0.0000282507 93 8.019 24.056 18.710 0.0000601373 -0.0000098672 0.0000098672 94 13.364 24.056 24.056 0.0000282507 -0.0000220195 -0.0000220195 95 18.710 24.056 29.401 0.0000220195 -0.0000220195 -0.0000282507 96 24.056 24.056 34.747 -0.0000098672 -0.0000098672 -0.0000601373 97 13.364 13.364 2.673 -0.0000487581 -0.0000487581 0.0001331769 98 18.710 13.364 8.019 -0.0001331769 -0.0000487581 0.0000487581 99 24.056 13.364 13.364 -0.0001650635 0.0000168715 0.0000168715 100 29.401 13.364 18.710 -0.0000168715 0.0000168715 0.0001650635 101 13.364 18.710 8.019 -0.0000487581 -0.0001331769 0.0000487581 102 18.710 18.710 13.364 0.0000220195 0.0000220195 0.0000282507 103 24.056 18.710 18.710 -0.0000291039 0.0000291039 0.0000291039 104 29.401 18.710 24.056 -0.0000282507 0.0000220195 -0.0000220195 105 13.364 24.056 13.364 0.0000168715 -0.0001650635 0.0000168715 106 18.710 24.056 18.710 0.0000291039 -0.0000291039 0.0000291039 107 24.056 24.056 24.056 -0.0000291039 -0.0000291039 -0.0000291039 108 29.401 24.056 29.401 -0.0000168715 -0.0001650635 -0.0000168715 109 13.364 29.401 18.710 0.0000168715 -0.0000168715 0.0001650635 110 18.710 29.401 24.056 0.0000220195 -0.0000282507 -0.0000220195 111 24.056 29.401 29.401 -0.0001650635 -0.0000168715 -0.0000168715 112 29.401 29.401 34.747 -0.0001035155 -0.0001035155 0.0001035155 113 18.710 18.710 2.673 0.0000027827 0.0000027827 -0.0000027827 114 24.056 18.710 8.019 -0.0000098672 0.0000098672 0.0000601373 115 29.401 18.710 13.364 -0.0000168715 0.0001650635 0.0000168715 116 34.747 18.710 18.710 -0.0000601373 0.0000098672 0.0000098672 117 18.710 24.056 8.019 0.0000098672 -0.0000098672 0.0000601373 118 24.056 24.056 13.364 -0.0000220195 -0.0000220195 0.0000282507 119 29.401 24.056 18.710 -0.0000282507 -0.0000220195 0.0000220195 120 34.747 24.056 24.056 -0.0000601373 -0.0000098672 -0.0000098672 121 18.710 29.401 13.364 0.0001650635 -0.0000168715 0.0000168715 122 24.056 29.401 18.710 -0.0000220195 -0.0000282507 0.0000220195 123 29.401 29.401 24.056 -0.0000168715 -0.0000168715 -0.0001650635 124 34.747 29.401 29.401 0.0001035155 -0.0001035155 -0.0001035155 125 18.710 34.747 18.710 0.0000098672 -0.0000601373 0.0000098672 126 24.056 34.747 24.056 -0.0000098672 -0.0000601373 -0.0000098672 127 29.401 34.747 29.401 -0.0001035155 0.0001035155 -0.0001035155 128 34.747 34.747 34.747 0.0001035155 0.0001035155 0.0001035155 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 3.94297249 3.94297249 3.94297249 0.00000000 0.00000000 0.00000000 SIGMA (GPa) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 2.96640 2.96640 2.96640 0.00000 0.00000 0.00000 TOTAL COMPUTING TIME FOR JOB: 174.97 TOTAL ELAPSED COMPUTING TIME: 176.24