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 19:17:24 2003 ON 64 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: 0.082 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 = 16 GAUSSIAN BROADENING SMEARING PARAMETER [eV] = 0.050000 OPTIMIZING STARTING GUESS IN NMR CALCULATION OPTIMIZING CGSOLVEGUESS IN NMR CALCULATION OPTIMIZING FFT: 16 BANDS SIMULTANEOUS ADDITIONAL OUTPUT: DIAGPERF ADDITIONAL OUTPUT: TIMING ADDITIONAL OUTPUT: DIAGCONV ================ JOB: SELF-CONSISTENT FIELD ===================== TIME FOR GSPACE SETUP: 2.909 SIZE OF POTENTIAL GSPACE = 5167 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: 1.001 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: 1.048 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: 0.476 11.6347278356552124 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: 0.018 MEMORY USAGE: --------------------------- STRUCTURE Mb/proc = est. executable size = 12.000000 FFT structure = 30.615234 pot decl read_pseudo = 0.788422 pot_gspace = 5.759872 vout = 0.078842 k_gspace = 0.065506 wavefunction- all k = 2.580688 mixing in scfloop = 3.311371 k-space NON-local = 7.101562 + start guess memory glist-to map vloc = 0.765625 dense ham = 0.765625 vnlsub map Vnon-loc = 3.500000 or + diagonalization memory wf copy in CG = 12.903442 occupied space in CG = 2.078888 Estimated total memory usage: 77.284 MBytes / proc START GUESS SIZE 1718 PROCESSOR GRID 8 x 8 BLOCKSIZE 32 START GUESS SIZE 1718 TOOK 6.82 SECONDS FOR DIAG, AND 14.84 TOTAL TIME FOR 260 FFTS: 3.601902, MFLOPS= 142.263920 TIME FOR 512 PROJECTORS: 1.346189, MFLOPS= 1025.256206 Residual trace of H ---------------- ------------------ 94.0198361333741701 1 rho 135.980007027432350 TIME FOR 260 FFTS: 3.351606, MFLOPS= 152.888118 TIME FOR 512 PROJECTORS: 1.205642, MFLOPS= 1144.774014 38.8160635374574952 2 rho 128.274959430331648 TIME FOR 260 FFTS: 3.731146, MFLOPS= 137.336004 TIME FOR 512 PROJECTORS: 1.198128, MFLOPS= 1151.953519 9.42488522741777146 3 rho 116.285814879895469 TIME FOR 260 FFTS: 3.516858, MFLOPS= 145.704100 TIME FOR 512 PROJECTORS: 1.195568, MFLOPS= 1154.420378 3.88683669380000918 4 rho 112.135236600606206 TIME FOR 260 FFTS: 3.394810, MFLOPS= 150.942376 TIME FOR 512 PROJECTORS: 1.187525, MFLOPS= 1162.239329 1.32414047815583880 5 rho 111.855667519332485 TIME FOR 260 FFTS: 3.814948, MFLOPS= 134.319175 TIME FOR 512 PROJECTORS: 1.202620, MFLOPS= 1147.651295 0.343131694584274394 6 rho 111.379477541738694 TIME FOR 260 FFTS: 3.465581, MFLOPS= 147.859941 TIME FOR 512 PROJECTORS: 1.219390, MFLOPS= 1131.867893 0.582233696540449874 7 rho 111.188890082413891 TIME FOR 260 FFTS: 3.407839, MFLOPS= 150.365277 TIME FOR 512 PROJECTORS: 1.205138, MFLOPS= 1145.252785 0.632475962491040322E-01 8 rho 111.151287345911157 TIME FOR 260 FFTS: 3.832825, MFLOPS= 133.692678 TIME FOR 512 PROJECTORS: 1.195821, MFLOPS= 1154.175828 after 8 iter., residual error = 0.632476E-01 DOING OCC. SPACE DIAG in parallel OCC. SPACE SIZE 260 PROCESSOR GRID 6 x 6 BLOCKSIZE 44 TIME FOR MATRIX-MATRIX: 0.956808, MFLOPS= 915.644546 DIAGONALIZATION TOOK 8 ITERATIONS AND 60.000 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: 2.138 MAX AND MIN OF CHARGE DENSITY 1957.4743 43.0776 MAX AND MIN COMPLEX COMPONENT 0.27E-12 -0.26E-12 TIME FOR VELECT: 0.096 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 3816 LARGEST POTENTIAL DIFFERENCE: 0.674582E-02 WITH KINETIC ENERGY: 1.036114 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 214.6676324851 0.00000000 HXC CORRECTION = 130.0383790118 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 388.8139739432 0.00000000 IONIC ENERGY = -384.1474169985 0.00000000 NONLOCAL ENERGY = 79.9626965287 0.00000000 HARTREE ENERGY = 106.7211756479 0.00000000 EXCHANGE CORRELATION = -306.1758499840 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 = -1109.0150475005 0.00000000 TOTAL ENERGY = -1109.0150475005 0.00000000 TIME FOR ETOTAL: 0.008 time for potential mixing 0.281333923339843750E-04 9 SCFLOOP # H*Psi AFTER ITERATION 1 ******************** WARNING: SCFLOOP NOT CONVERGED IN 1 ITERATIONS 103.277164101600647 SCFLOOP TIME AFTER ITERATION 2 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds = FFT time = 32.1179 NL time = 10.9877 occ space time = 1.1095 other cg time = 2.2941 init diag = 14.8663 overlap cg time = 5.4193 mzgemm m*m*len = 7.6837 flevel = 0.0627 charge = 2.1380 velect = 0.0960 etotal = 0.0098 io = 14.1628 mixing = 0.0001 setup = 0.3176 total = 91.2655 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 0.0000026633 -0.0000426702 0.0000026633 3 10.691 0.000 10.691 0.0000000000 -0.0000049388 0.0000000000 4 16.037 0.000 16.037 -0.0000026633 -0.0000426702 -0.0000026633 5 0.000 5.346 5.346 -0.0000426702 0.0000026633 0.0000026633 6 5.346 5.346 10.691 -0.0000041108 -0.0000041108 0.0000221249 7 10.691 5.346 16.037 -0.0000221249 -0.0000041108 0.0000041108 8 16.037 5.346 21.383 -0.0000026633 0.0000026633 0.0000426702 9 0.000 10.691 10.691 -0.0000049388 0.0000000000 0.0000000000 10 5.346 10.691 16.037 -0.0000041108 -0.0000221249 0.0000041108 11 10.691 10.691 21.383 0.0000000000 0.0000000000 0.0000049388 12 16.037 10.691 26.729 -0.0000041108 0.0000221249 0.0000041108 13 0.000 16.037 16.037 -0.0000426702 -0.0000026633 -0.0000026633 14 5.346 16.037 21.383 0.0000026633 -0.0000026633 0.0000426702 15 10.691 16.037 26.729 0.0000221249 -0.0000041108 0.0000041108 16 16.037 16.037 32.074 -0.0000041108 -0.0000041108 -0.0000221249 17 5.346 5.346 0.000 0.0000026633 0.0000026633 -0.0000426702 18 10.691 5.346 5.346 0.0000221249 -0.0000041108 -0.0000041108 19 16.037 5.346 10.691 0.0000041108 -0.0000041108 -0.0000221249 20 21.383 5.346 16.037 0.0000426702 0.0000026633 -0.0000026633 21 5.346 10.691 5.346 -0.0000041108 0.0000221249 -0.0000041108 22 10.691 10.691 10.691 0.0000000000 0.0000000000 0.0000000000 23 16.037 10.691 16.037 0.0000041108 0.0000221249 0.0000041108 24 21.383 10.691 21.383 0.0000000000 0.0000200605 0.0000000000 25 5.346 16.037 10.691 -0.0000041108 0.0000041108 -0.0000221249 26 10.691 16.037 16.037 0.0000221249 0.0000041108 0.0000041108 27 16.037 16.037 21.383 0.0000026633 0.0000026633 0.0000426703 28 21.383 16.037 26.729 -0.0000426703 0.0000026633 -0.0000026633 29 5.346 21.383 16.037 0.0000026633 0.0000426702 -0.0000026633 30 10.691 21.383 21.383 0.0000200605 0.0000000000 0.0000000000 31 16.037 21.383 26.729 0.0000026633 -0.0000426703 -0.0000026633 32 21.383 21.383 32.074 0.0000000000 0.0000000000 -0.0000200605 33 10.691 10.691 0.000 0.0000000000 0.0000000000 -0.0000049388 34 16.037 10.691 5.346 0.0000041108 -0.0000221249 -0.0000041108 35 21.383 10.691 10.691 0.0000049388 0.0000000000 0.0000000000 36 26.729 10.691 16.037 0.0000041108 0.0000221249 -0.0000041108 37 10.691 16.037 5.346 -0.0000221249 0.0000041108 -0.0000041108 38 16.037 16.037 10.691 0.0000041108 0.0000041108 0.0000221249 39 21.383 16.037 16.037 0.0000426703 0.0000026633 0.0000026633 40 26.729 16.037 21.383 -0.0000026633 0.0000026633 -0.0000426703 41 10.691 21.383 10.691 0.0000000000 0.0000049388 0.0000000000 42 16.037 21.383 16.037 0.0000026633 0.0000426703 0.0000026633 43 21.383 21.383 21.383 0.0000000000 0.0000000000 0.0000000000 44 26.729 21.383 26.729 -0.0000026633 0.0000426703 -0.0000026633 45 10.691 26.729 16.037 0.0000221249 0.0000041108 -0.0000041108 46 16.037 26.729 21.383 0.0000026633 -0.0000026633 -0.0000426703 47 21.383 26.729 26.729 0.0000426703 -0.0000026633 -0.0000026633 48 26.729 26.729 32.074 0.0000041108 0.0000041108 -0.0000221249 49 16.037 16.037 0.000 -0.0000026633 -0.0000026633 -0.0000426702 50 21.383 16.037 5.346 0.0000426702 -0.0000026633 0.0000026633 51 26.729 16.037 10.691 0.0000041108 -0.0000041108 0.0000221249 52 32.074 16.037 16.037 -0.0000221249 -0.0000041108 -0.0000041108 53 16.037 21.383 5.346 -0.0000026633 0.0000426702 0.0000026633 54 21.383 21.383 10.691 0.0000000000 0.0000000000 0.0000200605 55 26.729 21.383 16.037 -0.0000026633 -0.0000426703 0.0000026633 56 32.074 21.383 21.383 -0.0000200605 0.0000000000 0.0000000000 57 16.037 26.729 10.691 -0.0000041108 0.0000041108 0.0000221249 58 21.383 26.729 16.037 -0.0000426703 -0.0000026633 0.0000026633 59 26.729 26.729 21.383 -0.0000026633 -0.0000026633 0.0000426703 60 32.074 26.729 26.729 -0.0000221249 0.0000041108 0.0000041108 61 16.037 32.074 16.037 -0.0000041108 -0.0000221249 -0.0000041108 62 21.383 32.074 21.383 0.0000000000 -0.0000200605 0.0000000000 63 26.729 32.074 26.729 0.0000041108 -0.0000221249 0.0000041108 64 32.074 32.074 32.074 0.0000000000 0.0000000000 0.0000000000 65 2.673 2.673 2.673 -0.0000327841 -0.0000327841 -0.0000327841 66 8.019 2.673 8.019 0.0000200608 -0.0000017636 0.0000200608 67 13.364 2.673 13.364 -0.0000200608 -0.0000017636 -0.0000200608 68 18.710 2.673 18.710 0.0000327841 -0.0000327841 0.0000327841 69 2.673 8.019 8.019 -0.0000017636 0.0000200608 0.0000200608 70 8.019 8.019 13.364 -0.0000420435 -0.0000420435 0.0000420435 71 13.364 8.019 18.710 -0.0000200608 0.0000200608 0.0000017636 72 18.710 8.019 24.056 -0.0000421433 -0.0000070466 0.0000421433 73 2.673 13.364 13.364 -0.0000017636 -0.0000200608 -0.0000200608 74 8.019 13.364 18.710 0.0000200608 -0.0000200608 0.0000017636 75 13.364 13.364 24.056 0.0000537291 0.0000537291 0.0000354319 76 18.710 13.364 29.401 -0.0000354319 0.0000537291 -0.0000537291 77 2.673 18.710 18.710 -0.0000327841 0.0000327841 0.0000327841 78 8.019 18.710 24.056 -0.0000070466 -0.0000421433 0.0000421433 79 13.364 18.710 29.401 0.0000537291 -0.0000354319 -0.0000537291 80 18.710 18.710 34.747 -0.0000421433 -0.0000421433 0.0000070466 81 8.019 8.019 2.673 0.0000200608 0.0000200608 -0.0000017636 82 13.364 8.019 8.019 0.0000420435 -0.0000420435 -0.0000420435 83 18.710 8.019 13.364 0.0000017636 0.0000200608 -0.0000200608 84 24.056 8.019 18.710 0.0000421433 -0.0000070466 -0.0000421433 85 8.019 13.364 8.019 -0.0000420435 0.0000420435 -0.0000420435 86 13.364 13.364 13.364 0.0000420435 0.0000420435 0.0000420435 87 18.710 13.364 18.710 0.0000084751 0.0000266217 0.0000084751 88 24.056 13.364 24.056 -0.0000084751 0.0000266217 -0.0000084751 89 8.019 18.710 13.364 0.0000200608 0.0000017636 -0.0000200608 90 13.364 18.710 18.710 0.0000266217 0.0000084751 0.0000084751 91 18.710 18.710 24.056 -0.0000664524 -0.0000664524 0.0000664524 92 24.056 18.710 29.401 -0.0000084751 0.0000084751 -0.0000266217 93 8.019 24.056 18.710 -0.0000070466 0.0000421433 -0.0000421433 94 13.364 24.056 24.056 0.0000266217 -0.0000084751 -0.0000084751 95 18.710 24.056 29.401 0.0000084751 -0.0000084751 -0.0000266217 96 24.056 24.056 34.747 0.0000421433 0.0000421433 0.0000070466 97 13.364 13.364 2.673 -0.0000200608 -0.0000200608 -0.0000017636 98 18.710 13.364 8.019 0.0000017636 -0.0000200608 0.0000200608 99 24.056 13.364 13.364 0.0000354319 0.0000537291 0.0000537291 100 29.401 13.364 18.710 -0.0000537291 0.0000537291 -0.0000354319 101 13.364 18.710 8.019 -0.0000200608 0.0000017636 0.0000200608 102 18.710 18.710 13.364 0.0000084751 0.0000084751 0.0000266217 103 24.056 18.710 18.710 0.0000664524 -0.0000664524 -0.0000664524 104 29.401 18.710 24.056 -0.0000266217 0.0000084751 -0.0000084751 105 13.364 24.056 13.364 0.0000537291 0.0000354319 0.0000537291 106 18.710 24.056 18.710 -0.0000664524 0.0000664524 -0.0000664524 107 24.056 24.056 24.056 0.0000664524 0.0000664524 0.0000664524 108 29.401 24.056 29.401 -0.0000537291 0.0000354319 -0.0000537291 109 13.364 29.401 18.710 0.0000537291 -0.0000537291 -0.0000354319 110 18.710 29.401 24.056 0.0000084751 -0.0000266217 -0.0000084751 111 24.056 29.401 29.401 0.0000354319 -0.0000537291 -0.0000537291 112 29.401 29.401 34.747 0.0000083752 0.0000083752 -0.0000083752 113 18.710 18.710 2.673 0.0000327841 0.0000327841 -0.0000327841 114 24.056 18.710 8.019 0.0000421433 -0.0000421433 -0.0000070466 115 29.401 18.710 13.364 -0.0000537291 -0.0000354319 0.0000537291 116 34.747 18.710 18.710 0.0000070466 -0.0000421433 -0.0000421433 117 18.710 24.056 8.019 -0.0000421433 0.0000421433 -0.0000070466 118 24.056 24.056 13.364 -0.0000084751 -0.0000084751 0.0000266217 119 29.401 24.056 18.710 -0.0000266217 -0.0000084751 0.0000084751 120 34.747 24.056 24.056 0.0000070466 0.0000421433 0.0000421433 121 18.710 29.401 13.364 -0.0000354319 -0.0000537291 0.0000537291 122 24.056 29.401 18.710 -0.0000084751 -0.0000266217 0.0000084751 123 29.401 29.401 24.056 -0.0000537291 -0.0000537291 0.0000354319 124 34.747 29.401 29.401 -0.0000083752 0.0000083752 0.0000083752 125 18.710 34.747 18.710 -0.0000421433 0.0000070466 -0.0000421433 126 24.056 34.747 24.056 0.0000421433 0.0000070466 0.0000421433 127 29.401 34.747 29.401 0.0000083752 -0.0000083752 0.0000083752 128 34.747 34.747 34.747 -0.0000083752 -0.0000083752 -0.0000083752 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 3.94297250 3.94297250 3.94297250 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: 110.29 TOTAL ELAPSED COMPUTING TIME: 111.23