Program PWSCF v.3.2cvs starts ... Today is 4Sep2007 at 22: 3:26 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 10 npk = 40000 lmax = 3 nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8 bravais-lattice index = 2 lattice parameter (a_0) = 6.4800 a.u. unit-cell volume = 68.0244 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 TF mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25) G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 144, 9) NL pseudopotentials 0.04 Mb ( 144, 18) Each V/rho on FFT grid 0.48 Mb ( 15625, 2) Each G-vector array 0.04 Mb ( 5601) G-vector shells 0.00 Mb ( 104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 144, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 1.91 Mb ( 15625, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 9.99966, renormalised to 10.00000 Starting wfc are 6 atomic + 3 random wfc total cpu time spent up to now is 2.92 secs Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 3.52 secs total energy = -85.40652252 Ry Harris-Foulkes estimate = -85.36640406 Ry estimated scf accuracy < 0.92090837 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-03, avg # of iterations = 1.3 total cpu time spent up to now is 3.94 secs total energy = -85.67133155 Ry Harris-Foulkes estimate = -85.65085777 Ry estimated scf accuracy < 0.23177269 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.10 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 1.1 negative rho (up, down): 0.000E+00 0.455E-04 total cpu time spent up to now is 4.35 secs total energy = -85.71628494 Ry Harris-Foulkes estimate = -85.69367537 Ry estimated scf accuracy < 0.04094503 Ry total magnetization = 0.74 Bohr mag/cell absolute magnetization = 0.91 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 1.3 total cpu time spent up to now is 4.77 secs total energy = -85.72178001 Ry Harris-Foulkes estimate = -85.72136056 Ry estimated scf accuracy < 0.00619896 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 1.3 total cpu time spent up to now is 5.19 secs total energy = -85.72334417 Ry Harris-Foulkes estimate = -85.72338039 Ry estimated scf accuracy < 0.00029238 Ry total magnetization = 0.72 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 1.8 total cpu time spent up to now is 5.63 secs total energy = -85.72339857 Ry Harris-Foulkes estimate = -85.72339656 Ry estimated scf accuracy < 0.00001394 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 1.4 total cpu time spent up to now is 6.04 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev): 6.3756 12.4387 12.7337 12.7337 13.8413 13.8413 37.2314 41.0676 43.4121 k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev): 9.2062 12.0616 12.6984 13.0410 13.7438 14.7861 28.9052 34.6228 41.7714 k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev): 10.3045 12.3183 12.8656 13.0997 14.6718 16.6327 22.1073 35.6784 38.1897 k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev): 7.9455 11.9824 12.9300 13.0733 13.6691 14.1629 33.2118 38.4347 38.7930 k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev): 10.0146 11.3054 12.9396 13.7134 14.5677 14.8893 29.9543 33.4472 34.2676 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 11.0415 11.3673 12.4816 13.9013 14.6536 20.4146 23.8808 27.7796 30.1436 k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev): 10.6949 11.8172 12.2443 13.4394 14.3038 16.5390 25.7649 31.6202 34.9282 k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev): 10.3612 10.8367 13.8898 14.3658 14.7585 17.9876 26.7285 28.0818 31.8612 k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev): 9.6592 12.6917 12.6917 13.2191 14.4215 14.4215 24.6757 38.8456 41.6270 k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev): 11.0768 11.7378 12.4063 13.4417 14.3593 19.0773 22.8054 29.0413 36.4048 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev): 6.4359 13.2133 13.5332 13.5332 14.5933 14.5933 37.3662 41.0779 43.5292 k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev): 9.3437 12.7290 13.4211 13.8005 14.5397 15.5732 29.1565 34.7854 41.8189 k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev): 10.8033 12.9472 13.6026 13.6537 15.5270 17.0826 22.5353 35.7963 38.3363 k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev): 8.0199 12.7164 13.6877 13.8705 14.4288 14.9424 33.4084 38.5931 38.8730 k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev): 10.2529 11.9909 13.5754 14.5166 15.3887 15.5752 30.1592 33.6289 34.4022 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 11.5604 11.9940 13.1376 14.6404 15.5456 20.7584 24.1573 28.0301 30.3199 k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev): 11.0654 12.4053 12.9308 14.1833 15.1366 17.1422 26.0489 31.8049 35.0925 k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev): 10.8302 11.4970 14.5955 15.1583 15.6375 18.3042 27.0264 28.2533 31.9591 k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev): 9.9864 13.4301 13.4301 13.5647 15.2557 15.2557 25.0155 38.8310 41.7801 k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev): 11.6426 12.2619 13.0607 14.1798 15.2219 19.4780 23.1590 29.2608 36.5522 the Fermi energy is 15.3109 ev ! total energy = -85.72339888 Ry Harris-Foulkes estimate = -85.72339901 Ry estimated scf accuracy < 0.00000021 Ry The total energy is the sum of the following terms: one-electron contribution = 0.30379382 Ry hartree contribution = 14.33449981 Ry xc contribution = -29.60768484 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00003669 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell convergence has been achieved in 7 iterations Writing output data file pwscf.save PWSCF : 6.18s CPU time, 6.72s wall time init_run : 2.58s CPU electrons : 3.12s CPU electrons : 3.12s CPU c_bands : 1.36s CPU ( 7 calls, 0.195 s avg) sum_band : 0.93s CPU ( 7 calls, 0.133 s avg) v_of_rho : 0.26s CPU ( 8 calls, 0.032 s avg) v_h : 0.02s CPU ( 8 calls, 0.002 s avg) v_xc : 0.24s CPU ( 8 calls, 0.030 s avg) newd : 0.52s CPU ( 8 calls, 0.065 s avg) mix_rho : 0.00s CPU ( 7 calls, 0.001 s avg) c_bands : 1.36s CPU ( 7 calls, 0.195 s avg) init_us_2 : 0.06s CPU ( 300 calls, 0.000 s avg) cegterg : 1.25s CPU ( 140 calls, 0.009 s avg) sum_band : 0.93s CPU ( 7 calls, 0.133 s avg) becsum : 0.01s CPU ( 140 calls, 0.000 s avg) addusdens : 0.57s CPU ( 7 calls, 0.082 s avg) wfcrot : 0.06s CPU ( 20 calls, 0.003 s avg) cegterg : 1.25s CPU ( 140 calls, 0.009 s avg) h_psi : 0.83s CPU ( 410 calls, 0.002 s avg) g_psi : 0.01s CPU ( 250 calls, 0.000 s avg) overlap : 0.05s CPU ( 250 calls, 0.000 s avg) diaghg : 0.25s CPU ( 390 calls, 0.001 s avg) update : 0.04s CPU ( 250 calls, 0.000 s avg) last : 0.02s CPU ( 140 calls, 0.000 s avg) h_psi : 0.83s CPU ( 410 calls, 0.002 s avg) init : 0.00s CPU ( 410 calls, 0.000 s avg) firstfft : 0.34s CPU ( 2984 calls, 0.000 s avg) secondfft : 0.34s CPU ( 2984 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 410 calls, 0.000 s avg) s_psi : 0.06s CPU ( 410 calls, 0.000 s avg) General routines ccalbec : 0.06s CPU ( 550 calls, 0.000 s avg) cft3 : 0.17s CPU ( 100 calls, 0.002 s avg) cft3s : 0.76s CPU ( 7258 calls, 0.000 s avg) interpolate : 0.06s CPU ( 30 calls, 0.002 s avg) davcio : 0.00s CPU ( 440 calls, 0.000 s avg)