Program PWSCF v.3.2cvs starts ... Today is 4Sep2007 at 22: 3:54 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 (up: 6.00, down: 4.00) number of Kohn-Sham states= 10 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 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 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 0.000 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, 10) 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 0.09 Mb ( 144, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) 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 + 4 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 = 4.4 total cpu time spent up to now is 3.59 secs total energy = -85.36096203 Ry Harris-Foulkes estimate = -85.65775036 Ry estimated scf accuracy < 0.56269627 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 = 5.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.08 secs total energy = -85.50362606 Ry Harris-Foulkes estimate = -85.68886671 Ry estimated scf accuracy < 0.34571713 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 4.52 secs total energy = -85.57763576 Ry Harris-Foulkes estimate = -85.57534249 Ry estimated scf accuracy < 0.00435649 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 5.00 secs total energy = -85.57808368 Ry Harris-Foulkes estimate = -85.57822699 Ry estimated scf accuracy < 0.00031892 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 1.4 total cpu time spent up to now is 5.45 secs total energy = -85.57814922 Ry Harris-Foulkes estimate = -85.57814686 Ry estimated scf accuracy < 0.00000222 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.6 total cpu time spent up to now is 5.96 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev): 6.0167 11.1481 11.4083 11.4083 12.3589 12.3589 36.7680 40.7679 42.9798 42.9798 k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev): 8.7014 10.9123 11.3767 11.6634 12.3144 13.3896 28.3060 34.1286 41.4433 43.2812 k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev): 9.3338 11.0224 11.4989 12.0072 13.1798 15.8524 21.2957 35.2284 37.7277 38.9300 k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev): 7.5591 10.7423 11.5735 11.7226 12.2780 12.6681 32.6773 37.9601 38.3907 41.8248 k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev): 9.2820 10.1244 11.7370 12.3062 13.0618 13.7472 29.4136 32.8974 33.8298 37.8183 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 9.9133 10.2367 11.3080 12.4471 13.1950 19.7157 23.2541 27.1404 29.6279 41.8520 k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev): 9.8078 10.6891 11.0125 12.0477 12.8590 15.5033 25.1284 31.0941 34.4152 42.4200 k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev): 9.2994 9.6873 12.6182 12.8735 13.2745 17.3590 26.0075 27.5864 31.4714 37.0212 k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev): 8.8767 11.3379 11.3379 12.5461 12.9436 12.9436 23.9740 38.5918 41.1692 41.1692 k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev): 10.0082 10.5813 11.2532 12.0227 12.9080 18.3031 22.0905 28.4560 35.9344 38.3826 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev): 6.7870 12.8646 13.1574 13.1574 14.1692 14.1692 37.6532 41.4991 43.8298 43.8298 k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev): 9.6215 12.4877 13.0791 13.4200 14.1201 15.1589 29.3155 35.0367 42.2020 44.1831 k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev): 10.7275 12.6811 13.2372 13.5203 15.0535 17.0352 22.5062 36.0965 38.6012 39.7587 k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev): 8.3577 12.4090 13.3178 13.4852 14.0384 14.5008 33.6268 38.8505 39.2201 42.6862 k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev): 10.4105 11.7316 13.3284 14.1043 14.9241 15.2874 30.3673 33.8485 34.6841 38.7838 k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev): 11.4108 11.7878 12.9055 14.2368 15.0708 20.8231 24.2887 28.1676 30.5412 42.7301 k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev): 11.1075 12.2166 12.6429 13.8039 14.6945 16.9325 26.1722 32.0289 35.3272 43.2425 k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev): 10.7292 11.2642 14.3127 14.7130 15.1571 18.3992 27.1089 28.4883 32.2782 38.0437 k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev): 10.0792 13.0695 13.0695 13.6443 14.7977 14.7977 25.0805 39.2907 42.0415 42.0415 k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev): 11.5006 12.0985 12.8330 13.7915 14.7631 19.4795 23.2102 29.4364 36.8134 39.2537 the spin up/dw Fermi energies are 19.9664 14.2956 ev ! total energy = -85.57815015 Ry Harris-Foulkes estimate = -85.57815073 Ry estimated scf accuracy < 0.00000070 Ry The total energy is the sum of the following terms: one-electron contribution = 0.88813128 Ry hartree contribution = 13.78328739 Ry xc contribution = -29.49554013 Ry ewald contribution = -70.75404435 Ry smearing contrib. (-TS) = 0.00001566 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell convergence has been achieved in 6 iterations Writing output data file pwscf.save PWSCF : 6.10s CPU time, 7.10s wall time init_run : 2.58s CPU electrons : 3.04s CPU electrons : 3.04s CPU c_bands : 1.51s CPU ( 6 calls, 0.251 s avg) sum_band : 0.82s CPU ( 6 calls, 0.137 s avg) v_of_rho : 0.21s CPU ( 7 calls, 0.031 s avg) v_h : 0.01s CPU ( 7 calls, 0.002 s avg) v_xc : 0.20s CPU ( 7 calls, 0.028 s avg) newd : 0.46s CPU ( 7 calls, 0.065 s avg) mix_rho : 0.00s CPU ( 6 calls, 0.001 s avg) c_bands : 1.51s CPU ( 6 calls, 0.251 s avg) init_us_2 : 0.05s CPU ( 260 calls, 0.000 s avg) cegterg : 1.40s CPU ( 120 calls, 0.012 s avg) sum_band : 0.82s CPU ( 6 calls, 0.137 s avg) becsum : 0.01s CPU ( 120 calls, 0.000 s avg) addusdens : 0.49s CPU ( 6 calls, 0.082 s avg) wfcrot : 0.07s CPU ( 20 calls, 0.004 s avg) cegterg : 1.40s CPU ( 120 calls, 0.012 s avg) h_psi : 0.87s CPU ( 410 calls, 0.002 s avg) g_psi : 0.01s CPU ( 270 calls, 0.000 s avg) overlap : 0.06s CPU ( 270 calls, 0.000 s avg) diaghg : 0.34s CPU ( 390 calls, 0.001 s avg) update : 0.05s CPU ( 270 calls, 0.000 s avg) last : 0.03s CPU ( 120 calls, 0.000 s avg) h_psi : 0.87s CPU ( 410 calls, 0.002 s avg) init : 0.00s CPU ( 410 calls, 0.000 s avg) firstfft : 0.35s CPU ( 3121 calls, 0.000 s avg) secondfft : 0.36s CPU ( 3121 calls, 0.000 s avg) add_vuspsi : 0.06s CPU ( 410 calls, 0.000 s avg) s_psi : 0.06s CPU ( 410 calls, 0.000 s avg) General routines ccalbec : 0.06s CPU ( 530 calls, 0.000 s avg) cft3 : 0.15s CPU ( 87 calls, 0.002 s avg) cft3s : 0.78s CPU ( 7468 calls, 0.000 s avg) interpolate : 0.05s CPU ( 26 calls, 0.002 s avg) davcio : 0.00s CPU ( 380 calls, 0.000 s avg)