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 13:36:39 2003 ON 16 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: 0.107 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: 3.183 SIZE OF POTENTIAL GSPACE = 20645 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: 2.665 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: 0.092 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: 0.341 13.4499306678771973 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 = 7.623596 pot decl read_pseudo = 3.150177 pot_gspace = 7.899002 vout = 0.315018 k_gspace = 0.246231 wavefunction- all k = 10.294876 mixing in scfloop = 13.230743 k-space NON-local = 22.234375 + start guess memory glist-to map vloc = 3.062500 dense ham = 3.062500 vnlsub map Vnon-loc = 7.000000 or + diagonalization memory wf copy in CG = 51.474380 occupied space in CG = 2.078888 Estimated total memory usage: 130.547 MBytes / proc START GUESS SIZE 1718 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 START GUESS SIZE 1718 TOOK 8.32 SECONDS FOR DIAG, AND 36.51 TOTAL TIME FOR 260 FFTS: 6.702164, MFLOPS= 304.076730 TIME FOR 512 PROJECTORS: 4.445985, MFLOPS= 1238.385343 Residual trace of H ---------------- ------------------ 94.0198361333742412 1 rho 135.980007027432293 TIME FOR 260 FFTS: 6.644202, MFLOPS= 306.729423 TIME FOR 512 PROJECTORS: 4.379128, MFLOPS= 1257.292040 38.8160635374576088 2 rho 128.274959430331592 TIME FOR 260 FFTS: 6.668731, MFLOPS= 305.601197 TIME FOR 512 PROJECTORS: 4.362095, MFLOPS= 1262.201477 9.42488522945913942 3 rho 116.285814880259110 TIME FOR 260 FFTS: 6.709486, MFLOPS= 303.744891 TIME FOR 512 PROJECTORS: 4.367853, MFLOPS= 1260.537544 3.88683668313144093 4 rho 112.135236599541372 TIME FOR 260 FFTS: 6.632312, MFLOPS= 307.279283 TIME FOR 512 PROJECTORS: 4.365488, MFLOPS= 1261.220609 1.32414048329202183 5 rho 111.855667518301587 TIME FOR 260 FFTS: 6.627531, MFLOPS= 307.500950 TIME FOR 512 PROJECTORS: 4.368370, MFLOPS= 1260.388527 0.343131696433572664 6 rho 111.379477541480881 TIME FOR 260 FFTS: 6.565095, MFLOPS= 310.425403 TIME FOR 512 PROJECTORS: 4.356781, MFLOPS= 1263.740991 0.582233698244295939 7 rho 111.188890083436078 TIME FOR 260 FFTS: 6.577374, MFLOPS= 309.845843 TIME FOR 512 PROJECTORS: 4.398535, MFLOPS= 1251.744872 0.632475987149033470E-01 8 rho 111.151287346763041 TIME FOR 260 FFTS: 6.562842, MFLOPS= 310.531968 TIME FOR 512 PROJECTORS: 4.398480, MFLOPS= 1251.760342 after 8 iter., residual error = 0.632476E-01 DOING OCC. SPACE DIAG in parallel OCC. SPACE SIZE 260 PROCESSOR GRID 4 x 4 BLOCKSIZE 32 TIME FOR MATRIX-MATRIX: 2.999701, MFLOPS= 1165.089584 DIAGONALIZATION TOOK 8 ITERATIONS AND 160.771 SECONDS The Fermi level (includes vxc(0)) is 0.27889950 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: 4.318 MAX AND MIN OF CHARGE DENSITY 1957.4890 43.0712 MAX AND MIN COMPLEX COMPONENT 0.22E-12 -0.24E-12 TIME FOR VELECT: 0.186 NUMBER OF UNCONVERGED POTENTIAL COMPONENTS: 3768 LARGEST POTENTIAL DIFFERENCE: 0.674582E-02 WITH KINETIC ENERGY: 1.036114 ITERATION NUMBER 1 : --------------------- BAND ENERGY = 214.6676323557 0.00000000 HXC CORRECTION = 130.0383790055 0.00000000 ------------------------------------------------------- KINETIC ENERGY = 388.8139739614 0.00000000 IONIC ENERGY = -384.1474168400 0.00000000 NONLOCAL ENERGY = 79.9626962289 0.00000000 HARTREE ENERGY = 106.7211757809 0.00000000 EXCHANGE CORRELATION = -306.1758500126 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 = -1109.0150475191 0.00000000 TOTAL ENERGY = -1109.0150475191 0.00000000 TIME FOR ETOTAL: 0.011 time for potential mixing 0.293254852294921875E-04 9 SCFLOOP # H*Psi AFTER ITERATION 1 ******************** WARNING: SCFLOOP NOT CONVERGED IN 1 ITERATIONS 225.352502584457397 SCFLOOP TIME AFTER ITERATION 2 DIAGONALIZATION TIME - BREAKDOWN: --------------------------- ACTIONS seconds = FFT time = 59.6897 NL time = 39.5025 occ space time = 3.3700 other cg time = 10.0087 init diag = 36.5109 overlap cg time = 15.9083 mzgemm m*m*len = 30.7508 flevel = 0.1733 charge = 4.3186 velect = 0.1861 etotal = 0.0129 io = 9.3078 mixing = 0.0001 setup = 0.6227 total = 210.3622 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 0.0000439758 -0.0000125913 0.0000439758 3 10.691 0.000 10.691 0.0000000000 -0.0000039683 0.0000000000 4 16.037 0.000 16.037 -0.0000439758 -0.0000125913 -0.0000439758 5 0.000 5.346 5.346 -0.0000125913 0.0000439758 0.0000439758 6 5.346 5.346 10.691 -0.0000045989 -0.0000045989 0.0000614414 7 10.691 5.346 16.037 -0.0000614414 -0.0000045989 0.0000045989 8 16.037 5.346 21.383 -0.0000439758 0.0000439758 0.0000125913 9 0.000 10.691 10.691 -0.0000039683 0.0000000000 0.0000000000 10 5.346 10.691 16.037 -0.0000045989 -0.0000614414 0.0000045989 11 10.691 10.691 21.383 0.0000000000 0.0000000000 0.0000039683 12 16.037 10.691 26.729 -0.0000045989 0.0000614414 0.0000045989 13 0.000 16.037 16.037 -0.0000125913 -0.0000439758 -0.0000439758 14 5.346 16.037 21.383 0.0000439758 -0.0000439758 0.0000125913 15 10.691 16.037 26.729 0.0000614414 -0.0000045989 0.0000045989 16 16.037 16.037 32.074 -0.0000045989 -0.0000045989 -0.0000614414 17 5.346 5.346 0.000 0.0000439758 0.0000439758 -0.0000125913 18 10.691 5.346 5.346 0.0000614414 -0.0000045989 -0.0000045989 19 16.037 5.346 10.691 0.0000045989 -0.0000045989 -0.0000614414 20 21.383 5.346 16.037 0.0000125913 0.0000439758 -0.0000439758 21 5.346 10.691 5.346 -0.0000045989 0.0000614414 -0.0000045989 22 10.691 10.691 10.691 0.0000000000 0.0000000000 0.0000000000 23 16.037 10.691 16.037 0.0000045989 0.0000614414 0.0000045989 24 21.383 10.691 21.383 0.0000000000 0.0000921592 0.0000000000 25 5.346 16.037 10.691 -0.0000045989 0.0000045989 -0.0000614414 26 10.691 16.037 16.037 0.0000614414 0.0000045989 0.0000045989 27 16.037 16.037 21.383 0.0000439758 0.0000439758 0.0000125913 28 21.383 16.037 26.729 -0.0000125913 0.0000439758 -0.0000439758 29 5.346 21.383 16.037 0.0000439758 0.0000125913 -0.0000439758 30 10.691 21.383 21.383 0.0000921592 0.0000000000 0.0000000000 31 16.037 21.383 26.729 0.0000439758 -0.0000125913 -0.0000439758 32 21.383 21.383 32.074 0.0000000000 0.0000000000 -0.0000921592 33 10.691 10.691 0.000 0.0000000000 0.0000000000 -0.0000039683 34 16.037 10.691 5.346 0.0000045989 -0.0000614414 -0.0000045989 35 21.383 10.691 10.691 0.0000039683 0.0000000000 0.0000000000 36 26.729 10.691 16.037 0.0000045989 0.0000614414 -0.0000045989 37 10.691 16.037 5.346 -0.0000614414 0.0000045989 -0.0000045989 38 16.037 16.037 10.691 0.0000045989 0.0000045989 0.0000614414 39 21.383 16.037 16.037 0.0000125913 0.0000439758 0.0000439758 40 26.729 16.037 21.383 -0.0000439758 0.0000439758 -0.0000125913 41 10.691 21.383 10.691 0.0000000000 0.0000039683 0.0000000000 42 16.037 21.383 16.037 0.0000439758 0.0000125913 0.0000439758 43 21.383 21.383 21.383 0.0000000000 0.0000000000 0.0000000000 44 26.729 21.383 26.729 -0.0000439758 0.0000125913 -0.0000439758 45 10.691 26.729 16.037 0.0000614414 0.0000045989 -0.0000045989 46 16.037 26.729 21.383 0.0000439758 -0.0000439758 -0.0000125913 47 21.383 26.729 26.729 0.0000125913 -0.0000439758 -0.0000439758 48 26.729 26.729 32.074 0.0000045989 0.0000045989 -0.0000614414 49 16.037 16.037 0.000 -0.0000439758 -0.0000439758 -0.0000125913 50 21.383 16.037 5.346 0.0000125913 -0.0000439758 0.0000439758 51 26.729 16.037 10.691 0.0000045989 -0.0000045989 0.0000614414 52 32.074 16.037 16.037 -0.0000614414 -0.0000045989 -0.0000045989 53 16.037 21.383 5.346 -0.0000439758 0.0000125913 0.0000439758 54 21.383 21.383 10.691 0.0000000000 0.0000000000 0.0000921592 55 26.729 21.383 16.037 -0.0000439758 -0.0000125913 0.0000439758 56 32.074 21.383 21.383 -0.0000921592 0.0000000000 0.0000000000 57 16.037 26.729 10.691 -0.0000045989 0.0000045989 0.0000614414 58 21.383 26.729 16.037 -0.0000125913 -0.0000439758 0.0000439758 59 26.729 26.729 21.383 -0.0000439758 -0.0000439758 0.0000125913 60 32.074 26.729 26.729 -0.0000614414 0.0000045989 0.0000045989 61 16.037 32.074 16.037 -0.0000045989 -0.0000614414 -0.0000045989 62 21.383 32.074 21.383 0.0000000000 -0.0000921592 0.0000000000 63 26.729 32.074 26.729 0.0000045989 -0.0000614414 0.0000045989 64 32.074 32.074 32.074 0.0000000000 0.0000000000 0.0000000000 65 2.673 2.673 2.673 0.0000426157 0.0000426157 0.0000426157 66 8.019 2.673 8.019 0.0000378683 0.0000100752 0.0000378683 67 13.364 2.673 13.364 -0.0000378683 0.0000100752 -0.0000378683 68 18.710 2.673 18.710 -0.0000426157 0.0000426157 -0.0000426157 69 2.673 8.019 8.019 0.0000100752 0.0000378683 0.0000378683 70 8.019 8.019 13.364 -0.0000594637 -0.0000594637 0.0000594637 71 13.364 8.019 18.710 -0.0000378683 0.0000378683 -0.0000100752 72 18.710 8.019 24.056 -0.0000354817 0.0000815447 0.0000354817 73 2.673 13.364 13.364 0.0000100752 -0.0000378683 -0.0000378683 74 8.019 13.364 18.710 0.0000378683 -0.0000378683 -0.0000100752 75 13.364 13.364 24.056 0.0000726971 0.0000726971 0.0000247536 76 18.710 13.364 29.401 -0.0000247536 0.0000726971 -0.0000726971 77 2.673 18.710 18.710 0.0000426157 -0.0000426157 -0.0000426157 78 8.019 18.710 24.056 0.0000815447 -0.0000354817 0.0000354817 79 13.364 18.710 29.401 0.0000726971 -0.0000247536 -0.0000726971 80 18.710 18.710 34.747 -0.0000354817 -0.0000354817 -0.0000815447 81 8.019 8.019 2.673 0.0000378683 0.0000378683 0.0000100752 82 13.364 8.019 8.019 0.0000594637 -0.0000594637 -0.0000594637 83 18.710 8.019 13.364 -0.0000100752 0.0000378683 -0.0000378683 84 24.056 8.019 18.710 0.0000354817 0.0000815447 -0.0000354817 85 8.019 13.364 8.019 -0.0000594637 0.0000594637 -0.0000594637 86 13.364 13.364 13.364 0.0000594637 0.0000594637 0.0000594637 87 18.710 13.364 18.710 0.0000006529 0.0001163735 0.0000006529 88 24.056 13.364 24.056 -0.0000006529 0.0001163735 -0.0000006529 89 8.019 18.710 13.364 0.0000378683 -0.0000100752 -0.0000378683 90 13.364 18.710 18.710 0.0001163735 0.0000006529 0.0000006529 91 18.710 18.710 24.056 0.0000077869 0.0000077869 -0.0000077869 92 24.056 18.710 29.401 -0.0000006529 0.0000006529 -0.0001163735 93 8.019 24.056 18.710 0.0000815447 0.0000354817 -0.0000354817 94 13.364 24.056 24.056 0.0001163735 -0.0000006529 -0.0000006529 95 18.710 24.056 29.401 0.0000006529 -0.0000006529 -0.0001163735 96 24.056 24.056 34.747 0.0000354817 0.0000354817 -0.0000815447 97 13.364 13.364 2.673 -0.0000378683 -0.0000378683 0.0000100752 98 18.710 13.364 8.019 -0.0000100752 -0.0000378683 0.0000378683 99 24.056 13.364 13.364 0.0000247536 0.0000726971 0.0000726971 100 29.401 13.364 18.710 -0.0000726971 0.0000726971 -0.0000247536 101 13.364 18.710 8.019 -0.0000378683 -0.0000100752 0.0000378683 102 18.710 18.710 13.364 0.0000006529 0.0000006529 0.0001163735 103 24.056 18.710 18.710 -0.0000077869 0.0000077869 0.0000077869 104 29.401 18.710 24.056 -0.0001163735 0.0000006529 -0.0000006529 105 13.364 24.056 13.364 0.0000726971 0.0000247536 0.0000726971 106 18.710 24.056 18.710 0.0000077869 -0.0000077869 0.0000077869 107 24.056 24.056 24.056 -0.0000077869 -0.0000077869 -0.0000077869 108 29.401 24.056 29.401 -0.0000726971 0.0000247536 -0.0000726971 109 13.364 29.401 18.710 0.0000726971 -0.0000726971 -0.0000247536 110 18.710 29.401 24.056 0.0000006529 -0.0001163735 -0.0000006529 111 24.056 29.401 29.401 0.0000247536 -0.0000726971 -0.0000726971 112 29.401 29.401 34.747 0.0000246349 0.0000246349 -0.0000246349 113 18.710 18.710 2.673 -0.0000426157 -0.0000426157 0.0000426157 114 24.056 18.710 8.019 0.0000354817 -0.0000354817 0.0000815447 115 29.401 18.710 13.364 -0.0000726971 -0.0000247536 0.0000726971 116 34.747 18.710 18.710 -0.0000815447 -0.0000354817 -0.0000354817 117 18.710 24.056 8.019 -0.0000354817 0.0000354817 0.0000815447 118 24.056 24.056 13.364 -0.0000006529 -0.0000006529 0.0001163735 119 29.401 24.056 18.710 -0.0001163735 -0.0000006529 0.0000006529 120 34.747 24.056 24.056 -0.0000815447 0.0000354817 0.0000354817 121 18.710 29.401 13.364 -0.0000247536 -0.0000726971 0.0000726971 122 24.056 29.401 18.710 -0.0000006529 -0.0001163735 0.0000006529 123 29.401 29.401 24.056 -0.0000726971 -0.0000726971 0.0000247536 124 34.747 29.401 29.401 -0.0000246349 0.0000246349 0.0000246349 125 18.710 34.747 18.710 -0.0000354817 -0.0000815447 -0.0000354817 126 24.056 34.747 24.056 0.0000354817 -0.0000815447 0.0000354817 127 29.401 34.747 29.401 0.0000246349 -0.0000246349 0.0000246349 128 34.747 34.747 34.747 -0.0000246349 -0.0000246349 -0.0000246349 STRESS : SIGMA * V (Ry) (cartes) -XX- -YY- -ZZ- -XY- -YZ- -ZX- 3.94297239 3.94297239 3.94297239 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: 248.24 TOTAL ELAPSED COMPUTING TIME: 250.58