Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:32:40 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 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 = 4 plain 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 Ni.pz-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format 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 0.95 Mb ( 15625, 4) 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 0.85 secs per-process dynamical memory: 7.6 Mb 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 1.06 secs total energy = -85.30555924 Ry Harris-Foulkes estimate = -85.36640314 Ry estimated scf accuracy < 0.92028035 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 = 9.20E-03, avg # of iterations = 1.9 total cpu time spent up to now is 1.21 secs total energy = -85.52433182 Ry Harris-Foulkes estimate = -85.85735982 Ry estimated scf accuracy < 1.00824645 Ry total magnetization = 0.70 Bohr mag/cell absolute magnetization = 0.77 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1.36 secs total energy = -85.70688770 Ry Harris-Foulkes estimate = -85.67488439 Ry estimated scf accuracy < 0.04598695 Ry total magnetization = 1.01 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1.50 secs total energy = -85.72318398 Ry Harris-Foulkes estimate = -85.72298378 Ry estimated scf accuracy < 0.00053474 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 2.8 total cpu time spent up to now is 1.67 secs total energy = -85.72334924 Ry Harris-Foulkes estimate = -85.72327578 Ry estimated scf accuracy < 0.00008053 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 1.5 total cpu time spent up to now is 1.82 secs total energy = -85.72339524 Ry Harris-Foulkes estimate = -85.72337220 Ry estimated scf accuracy < 0.00008976 Ry total magnetization = 0.72 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 1.3 total cpu time spent up to now is 1.97 secs total energy = -85.72340017 Ry Harris-Foulkes estimate = -85.72339263 Ry estimated scf accuracy < 0.00001533 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 1.0 52 2.000000 -2.000000 -2.000000 0.485313E-02 0.197352E-18 53 2.000000 2.000000 -2.000000 0.485313E-02 0.175613E-17 54 -2.000000 -2.000000 -2.000000 0.485313E-02 0.146820E-17 55 2.000000 -2.000000 2.000000 0.485313E-02 0.156281E-17 56 -2.000000 2.000000 -2.000000 0.485313E-02 -0.233058E-17 57 2.000000 2.000000 2.000000 0.485313E-02 -0.211742E-17 58 -2.000000 -2.000000 2.000000 0.485313E-02 -0.236078E-17 59 -2.000000 2.000000 2.000000 0.485313E-02 -0.164818E-17 total cpu time spent up to now is 2.11 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev): 6.3757 12.4372 12.7322 12.7322 13.8398 13.8398 37.2313 41.0678 43.4121 k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev): 9.2062 12.0604 12.6971 13.0395 13.7422 14.7846 28.9049 34.6227 41.7716 k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev): 10.3036 12.3170 12.8642 13.0987 14.6702 16.6320 22.1066 35.6784 38.1896 k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev): 7.9456 11.9810 12.9285 13.0718 13.6676 14.1613 33.2116 38.4346 38.7930 k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev): 10.0143 11.3041 12.9384 13.7118 14.5661 14.8881 29.9541 33.4470 34.2675 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 11.0405 11.3661 12.4804 13.8999 14.6518 20.4141 23.8804 27.7793 30.1434 k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev): 10.6943 11.8162 12.2431 13.4379 14.3022 16.5379 25.7645 31.6201 34.9280 k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev): 10.3603 10.8355 13.8884 14.3642 14.7568 17.9872 26.7281 28.0816 31.8612 k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev): 9.6587 12.6902 12.6902 13.2187 14.4199 14.4199 24.6752 38.8460 41.6269 k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev): 11.0758 11.7368 12.4051 13.4402 14.3576 19.0767 22.8049 29.0410 36.4047 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev): 6.4358 13.2127 13.5326 13.5326 14.5925 14.5925 37.3660 41.0779 43.5290 k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev): 9.3436 12.7285 13.4204 13.7997 14.5390 15.5725 29.1562 34.7852 41.8188 k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev): 10.8029 12.9466 13.6018 13.6532 15.5262 17.0821 22.5348 35.7961 38.3362 k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev): 8.0197 12.7158 13.6870 13.8699 14.4280 14.9416 33.4082 38.5929 38.8728 k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev): 10.2527 11.9903 13.5748 14.5159 15.3878 15.5745 30.1590 33.6287 34.4020 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 11.5598 11.9935 13.1371 14.6396 15.5448 20.7580 24.1570 28.0297 30.3197 k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev): 11.0651 12.4047 12.9302 14.1826 15.1358 17.1416 26.0486 31.8047 35.0923 k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev): 10.8297 11.4964 14.5949 15.1575 15.6367 18.3039 27.0260 28.2531 31.9590 k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev): 9.9861 13.4294 13.4294 13.5644 15.2549 15.2549 25.0151 38.8309 41.7799 k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev): 11.6421 12.2613 13.0601 14.1790 15.2211 19.4775 23.1586 29.2605 36.5520 the Fermi energy is 15.3102 ev ! total energy = -85.72339899 Ry Harris-Foulkes estimate = -85.72339894 Ry estimated scf accuracy < 0.00000012 Ry The total energy is the sum of the following terms: one-electron contribution = 0.30275565 Ry hartree contribution = 14.33600006 Ry xc contribution = -29.60814225 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00003190 Ry total magnetization = 0.73 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell convergence has been achieved in 8 iterations Writing output data file pwscf.save PWSCF : 2.21s CPU time, 2.27s wall time init_run : 0.79s CPU electrons : 1.26s CPU Called by init_run: wfcinit : 0.03s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.63s CPU ( 8 calls, 0.078 s avg) sum_band : 0.38s CPU ( 8 calls, 0.048 s avg) v_of_rho : 0.04s CPU ( 9 calls, 0.005 s avg) newd : 0.18s CPU ( 9 calls, 0.020 s avg) mix_rho : 0.01s CPU ( 8 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 340 calls, 0.000 s avg) cegterg : 0.58s CPU ( 160 calls, 0.004 s avg) Called by *egterg: h_psi : 0.45s CPU ( 481 calls, 0.001 s avg) s_psi : 0.01s CPU ( 481 calls, 0.000 s avg) g_psi : 0.01s CPU ( 301 calls, 0.000 s avg) cdiaghg : 0.08s CPU ( 461 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 481 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 641 calls, 0.000 s avg) cft3 : 0.04s CPU ( 127 calls, 0.000 s avg) cft3s : 0.41s CPU ( 8404 calls, 0.000 s avg) interpolate : 0.02s CPU ( 34 calls, 0.000 s avg) davcio : 0.00s CPU ( 500 calls, 0.000 s avg)