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 19:03:32 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: 0.134 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 NUMBER OF BANDS FOR FFT = 4 GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION OPTIMIZING FFT: 4 BANDS SIMULTANEOUS ADDITIONAL OUTPUT: DIAGPERF ADDITIONAL OUTPUT: TIMING ADDITIONAL OUTPUT: DIAGCONV ================ JOB: SELF-CONSISTENT FIELD ===================== TIME FOR GSPACE SETUP: 2.653 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: 1.525 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: 0.215 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: 0.327 11.2069504261016846 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: 0.029 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 15.267334 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: 87.236 MBytes / proc START GUESS SIZE 1718 PROCESSOR GRID 4 x 8 BLOCKSIZE 32 START GUESS SIZE 1718 TOOK 7.05 SECONDS FOR DIAG, AND 21.47 TOTAL TIME FOR 260 FFTS: 4.458357, MFLOPS= 228.755012 TIME FOR 512 PROJECTORS: 2.284971, MFLOPS= 1202.464564 Residual trace of H ---------------- ------------------ 94.0198361333741559 1 rho 135.980007027432379 TIME FOR 260 FFTS: 4.432801, MFLOPS= 230.073824 TIME FOR 512 PROJECTORS: 2.245991, MFLOPS= 1223.333587 38.8160635374575804 2 rho 128.274959430331677 TIME FOR 260 FFTS: 4.436095, MFLOPS= 229.903009 TIME FOR 512 PROJECTORS: 2.246481, MFLOPS= 1223.067237 9.42488522773034099 3 rho 116.285814879951147 TIME FOR 260 FFTS: 4.427658, MFLOPS= 230.341096 TIME FOR 512 PROJECTORS: 2.246306, MFLOPS= 1223.162066 3.88683669238359730 4 rho 112.135236600495205 TIME FOR 260 FFTS: 4.419582, MFLOPS= 230.761995 TIME FOR 512 PROJECTORS: 2.248237, MFLOPS= 1222.111977 1.32414047892151476 5 rho 111.855667519280075 TIME FOR 260 FFTS: 4.424048, MFLOPS= 230.529054 TIME FOR 512 PROJECTORS: 2.253153, MFLOPS= 1219.445044 0.343131695319993768 6 rho 111.379477541705413 TIME FOR 260 FFTS: 4.885113, MFLOPS= 208.771324 TIME FOR 512 PROJECTORS: 2.248673, MFLOPS= 1221.874983 0.582233729526300037 7 rho 111.188890085070710 TIME FOR 260 FFTS: 4.427293, MFLOPS= 230.360087 TIME FOR 512 PROJECTORS: 2.250383, MFLOPS= 1220.946420 0.632475962062906266E-01 8 rho 111.151287346155186 TIME FOR 260 FFTS: 4.445825, MFLOPS= 229.399851 TIME FOR 512 PROJECTORS: 2.248873, MFLOPS= 1221.766040 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: 1.570739, MFLOPS= 1110.356061 DIAGONALIZATION TOOK 8 ITERATIONS AND 91.930 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: 2.860 MAX AND MIN OF CHARGE DENSITY 1957.4771 43.0799 MAX AND MIN COMPLEX COMPONENT 0.31E-12 -0.29E-12 TIME FOR VELECT: 0.109 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 3798 LARGEST POTENTIAL DIFFERENCE: 0.674582E-02 WITH KINETIC ENERGY: 1.036114 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 214.6676324035 0.00000000 HXC CORRECTION = 130.0383790141 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 388.8139739466 0.00000000 IONIC ENERGY = -384.1474169918 0.00000000 NONLOCAL ENERGY = 79.9626964345 0.00000000 HARTREE ENERGY = 106.7211756362 0.00000000 EXCHANGE CORRELATION = -306.1758499809 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 = -1109.0150475931 0.00000000 TOTAL ENERGY = -1109.0150475931 0.00000000 TIME FOR ETOTAL: 0.008 time for potential mixing 0.294446945190429688E-04 9 SCFLOOP # H*Psi AFTER ITERATION 1 ******************** WARNING: SCFLOOP NOT CONVERGED IN 1 ITERATIONS 141.901895642280579 SCFLOOP TIME AFTER ITERATION 2 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds = FFT time = 40.3570 NL time = 20.2905 occ space time = 0.9648 other cg time = 4.9277 init diag = 21.5071 overlap cg time = 8.8878 mzgemm m*m*len = 15.7352 flevel = 0.1014 charge = 2.8601 velect = 0.1090 etotal = 0.0091 io = 13.8520 mixing = 0.0001 setup = 0.3295 total = 129.9310 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 0.0000146940 -0.0000222636 0.0000146940 3 10.691 0.000 10.691 0.0000000000 0.0000247719 0.0000000000 4 16.037 0.000 16.037 -0.0000146940 -0.0000222636 -0.0000146940 5 0.000 5.346 5.346 -0.0000222636 0.0000146940 0.0000146940 6 5.346 5.346 10.691 0.0000114644 0.0000114644 0.0000286830 7 10.691 5.346 16.037 -0.0000286830 0.0000114644 -0.0000114644 8 16.037 5.346 21.383 -0.0000146940 0.0000146940 0.0000222636 9 0.000 10.691 10.691 0.0000247719 0.0000000000 0.0000000000 10 5.346 10.691 16.037 0.0000114644 -0.0000286830 -0.0000114644 11 10.691 10.691 21.383 0.0000000000 0.0000000000 -0.0000247719 12 16.037 10.691 26.729 0.0000114644 0.0000286830 -0.0000114644 13 0.000 16.037 16.037 -0.0000222636 -0.0000146940 -0.0000146940 14 5.346 16.037 21.383 0.0000146940 -0.0000146940 0.0000222636 15 10.691 16.037 26.729 0.0000286830 0.0000114644 -0.0000114644 16 16.037 16.037 32.074 0.0000114644 0.0000114644 -0.0000286830 17 5.346 5.346 0.000 0.0000146940 0.0000146940 -0.0000222636 18 10.691 5.346 5.346 0.0000286830 0.0000114644 0.0000114644 19 16.037 5.346 10.691 -0.0000114644 0.0000114644 -0.0000286830 20 21.383 5.346 16.037 0.0000222636 0.0000146940 -0.0000146940 21 5.346 10.691 5.346 0.0000114644 0.0000286830 0.0000114644 22 10.691 10.691 10.691 0.0000000000 0.0000000000 0.0000000000 23 16.037 10.691 16.037 -0.0000114644 0.0000286830 -0.0000114644 24 21.383 10.691 21.383 0.0000000000 0.0000420144 0.0000000000 25 5.346 16.037 10.691 0.0000114644 -0.0000114644 -0.0000286830 26 10.691 16.037 16.037 0.0000286830 -0.0000114644 -0.0000114644 27 16.037 16.037 21.383 0.0000146940 0.0000146940 0.0000222636 28 21.383 16.037 26.729 -0.0000222636 0.0000146940 -0.0000146940 29 5.346 21.383 16.037 0.0000146940 0.0000222636 -0.0000146940 30 10.691 21.383 21.383 0.0000420144 0.0000000000 0.0000000000 31 16.037 21.383 26.729 0.0000146940 -0.0000222636 -0.0000146940 32 21.383 21.383 32.074 0.0000000000 0.0000000000 -0.0000420144 33 10.691 10.691 0.000 0.0000000000 0.0000000000 0.0000247719 34 16.037 10.691 5.346 -0.0000114644 -0.0000286830 0.0000114644 35 21.383 10.691 10.691 -0.0000247719 0.0000000000 0.0000000000 36 26.729 10.691 16.037 -0.0000114644 0.0000286830 0.0000114644 37 10.691 16.037 5.346 -0.0000286830 -0.0000114644 0.0000114644 38 16.037 16.037 10.691 -0.0000114644 -0.0000114644 0.0000286830 39 21.383 16.037 16.037 0.0000222636 0.0000146940 0.0000146940 40 26.729 16.037 21.383 -0.0000146940 0.0000146940 -0.0000222636 41 10.691 21.383 10.691 0.0000000000 -0.0000247719 0.0000000000 42 16.037 21.383 16.037 0.0000146940 0.0000222636 0.0000146940 43 21.383 21.383 21.383 0.0000000000 0.0000000000 0.0000000000 44 26.729 21.383 26.729 -0.0000146940 0.0000222636 -0.0000146940 45 10.691 26.729 16.037 0.0000286830 -0.0000114644 0.0000114644 46 16.037 26.729 21.383 0.0000146940 -0.0000146940 -0.0000222636 47 21.383 26.729 26.729 0.0000222636 -0.0000146940 -0.0000146940 48 26.729 26.729 32.074 -0.0000114644 -0.0000114644 -0.0000286830 49 16.037 16.037 0.000 -0.0000146940 -0.0000146940 -0.0000222636 50 21.383 16.037 5.346 0.0000222636 -0.0000146940 0.0000146940 51 26.729 16.037 10.691 -0.0000114644 0.0000114644 0.0000286830 52 32.074 16.037 16.037 -0.0000286830 0.0000114644 0.0000114644 53 16.037 21.383 5.346 -0.0000146940 0.0000222636 0.0000146940 54 21.383 21.383 10.691 0.0000000000 0.0000000000 0.0000420144 55 26.729 21.383 16.037 -0.0000146940 -0.0000222636 0.0000146940 56 32.074 21.383 21.383 -0.0000420144 0.0000000000 0.0000000000 57 16.037 26.729 10.691 0.0000114644 -0.0000114644 0.0000286830 58 21.383 26.729 16.037 -0.0000222636 -0.0000146940 0.0000146940 59 26.729 26.729 21.383 -0.0000146940 -0.0000146940 0.0000222636 60 32.074 26.729 26.729 -0.0000286830 -0.0000114644 -0.0000114644 61 16.037 32.074 16.037 0.0000114644 -0.0000286830 0.0000114644 62 21.383 32.074 21.383 0.0000000000 -0.0000420144 0.0000000000 63 26.729 32.074 26.729 -0.0000114644 -0.0000286830 -0.0000114644 64 32.074 32.074 32.074 0.0000000000 0.0000000000 0.0000000000 65 2.673 2.673 2.673 -0.0000317776 -0.0000317776 -0.0000317776 66 8.019 2.673 8.019 0.0000518604 0.0000122082 0.0000518604 67 13.364 2.673 13.364 -0.0000518604 0.0000122082 -0.0000518604 68 18.710 2.673 18.710 0.0000317776 -0.0000317776 0.0000317776 69 2.673 8.019 8.019 0.0000122082 0.0000518604 0.0000518604 70 8.019 8.019 13.364 -0.0000043526 -0.0000043526 0.0000043526 71 13.364 8.019 18.710 -0.0000518604 0.0000518604 -0.0000122082 72 18.710 8.019 24.056 -0.0000098617 0.0000379830 0.0000098617 73 2.673 13.364 13.364 0.0000122082 -0.0000518604 -0.0000518604 74 8.019 13.364 18.710 0.0000518604 -0.0000518604 -0.0000122082 75 13.364 13.364 24.056 0.0000411501 0.0000411501 -0.0000229185 76 18.710 13.364 29.401 0.0000229185 0.0000411501 -0.0000411501 77 2.673 18.710 18.710 -0.0000317776 0.0000317776 0.0000317776 78 8.019 18.710 24.056 0.0000379830 -0.0000098617 0.0000098617 79 13.364 18.710 29.401 0.0000411501 0.0000229185 -0.0000411501 80 18.710 18.710 34.747 -0.0000098617 -0.0000098617 -0.0000379830 81 8.019 8.019 2.673 0.0000518604 0.0000518604 0.0000122082 82 13.364 8.019 8.019 0.0000043526 -0.0000043526 -0.0000043526 83 18.710 8.019 13.364 -0.0000122082 0.0000518604 -0.0000518604 84 24.056 8.019 18.710 0.0000098617 0.0000379830 -0.0000098617 85 8.019 13.364 8.019 -0.0000043526 0.0000043526 -0.0000043526 86 13.364 13.364 13.364 0.0000043526 0.0000043526 0.0000043526 87 18.710 13.364 18.710 0.0000205720 0.0000272727 0.0000205720 88 24.056 13.364 24.056 -0.0000205720 0.0000272727 -0.0000205720 89 8.019 18.710 13.364 0.0000518604 -0.0000122082 -0.0000518604 90 13.364 18.710 18.710 0.0000272727 0.0000205720 0.0000205720 91 18.710 18.710 24.056 -0.0000210673 -0.0000210673 0.0000210673 92 24.056 18.710 29.401 -0.0000205720 0.0000205720 -0.0000272727 93 8.019 24.056 18.710 0.0000379830 0.0000098617 -0.0000098617 94 13.364 24.056 24.056 0.0000272727 -0.0000205720 -0.0000205720 95 18.710 24.056 29.401 0.0000205720 -0.0000205720 -0.0000272727 96 24.056 24.056 34.747 0.0000098617 0.0000098617 -0.0000379830 97 13.364 13.364 2.673 -0.0000518604 -0.0000518604 0.0000122082 98 18.710 13.364 8.019 -0.0000122082 -0.0000518604 0.0000518604 99 24.056 13.364 13.364 -0.0000229185 0.0000411501 0.0000411501 100 29.401 13.364 18.710 -0.0000411501 0.0000411501 0.0000229185 101 13.364 18.710 8.019 -0.0000518604 -0.0000122082 0.0000518604 102 18.710 18.710 13.364 0.0000205720 0.0000205720 0.0000272727 103 24.056 18.710 18.710 0.0000210673 -0.0000210673 -0.0000210673 104 29.401 18.710 24.056 -0.0000272727 0.0000205720 -0.0000205720 105 13.364 24.056 13.364 0.0000411501 -0.0000229185 0.0000411501 106 18.710 24.056 18.710 -0.0000210673 0.0000210673 -0.0000210673 107 24.056 24.056 24.056 0.0000210673 0.0000210673 0.0000210673 108 29.401 24.056 29.401 -0.0000411501 -0.0000229185 -0.0000411501 109 13.364 29.401 18.710 0.0000411501 -0.0000411501 0.0000229185 110 18.710 29.401 24.056 0.0000205720 -0.0000272727 -0.0000205720 111 24.056 29.401 29.401 -0.0000229185 -0.0000411501 -0.0000411501 112 29.401 29.401 34.747 0.0000150630 0.0000150630 -0.0000150630 113 18.710 18.710 2.673 0.0000317776 0.0000317776 -0.0000317776 114 24.056 18.710 8.019 0.0000098617 -0.0000098617 0.0000379830 115 29.401 18.710 13.364 -0.0000411501 0.0000229185 0.0000411501 116 34.747 18.710 18.710 -0.0000379830 -0.0000098617 -0.0000098617 117 18.710 24.056 8.019 -0.0000098617 0.0000098617 0.0000379830 118 24.056 24.056 13.364 -0.0000205720 -0.0000205720 0.0000272727 119 29.401 24.056 18.710 -0.0000272727 -0.0000205720 0.0000205720 120 34.747 24.056 24.056 -0.0000379830 0.0000098617 0.0000098617 121 18.710 29.401 13.364 0.0000229185 -0.0000411501 0.0000411501 122 24.056 29.401 18.710 -0.0000205720 -0.0000272727 0.0000205720 123 29.401 29.401 24.056 -0.0000411501 -0.0000411501 -0.0000229185 124 34.747 29.401 29.401 -0.0000150630 0.0000150630 0.0000150630 125 18.710 34.747 18.710 -0.0000098617 -0.0000379830 -0.0000098617 126 24.056 34.747 24.056 0.0000098617 -0.0000379830 0.0000098617 127 29.401 34.747 29.401 0.0000150630 -0.0000150630 0.0000150630 128 34.747 34.747 34.747 -0.0000150630 -0.0000150630 -0.0000150630 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 3.94297248 3.94297248 3.94297248 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: 153.64 TOTAL ELAPSED COMPUTING TIME: 154.97