Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:23:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 189 189 60 2513 2513 469 Max 190 190 61 2516 2516 472 Sum 379 379 121 5029 5029 941 bravais-lattice index = 0 lattice parameter (alat) = 7.9266 a.u. unit-cell volume = 124.5113 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 11 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.926648 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 alat) a(1) = ( 0.000000 0.500000 0.500000 ) a(2) = ( 0.500000 0.000000 0.500000 ) a(3) = ( 0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) 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: /home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 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 PseudoPot. # 2 for O read from file: /home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 1.00000 Ni( 1.00) O 6.00 1.00000 O ( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.2500000 k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000 k( 4) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1875000 k( 5) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.7500000 k( 6) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.3750000 k( 7) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0937500 k( 8) = ( -1.0000000 0.5000000 0.0000000), wk = 0.1875000 Dense grid: 5029 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 2.61MB Estimated total allocated dynamical RAM > 5.23MB Check: negative/imaginary core charge= -0.000114 0.000000 Initial potential from superposition of free atoms starting charge 15.99966, renormalised to 16.00000 Starting wfc are 10 randomized atomic wfcs + 1 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 11.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 7.025E-06 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -117.04141009 Ry Harris-Foulkes estimate = -117.68336845 Ry estimated scf accuracy < 0.78613502 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 2.1 total cpu time spent up to now is 1.1 secs total energy = -116.87984931 Ry Harris-Foulkes estimate = -118.44124112 Ry estimated scf accuracy < 4.62533904 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 2.2 total cpu time spent up to now is 1.1 secs total energy = -117.50975170 Ry Harris-Foulkes estimate = -117.51565496 Ry estimated scf accuracy < 0.01489189 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-05, avg # of iterations = 2.6 total cpu time spent up to now is 1.2 secs total energy = -117.51300594 Ry Harris-Foulkes estimate = -117.51365737 Ry estimated scf accuracy < 0.00199836 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 2.5 negative rho (up, down): 6.118E-07 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -117.51329993 Ry Harris-Foulkes estimate = -117.51330520 Ry estimated scf accuracy < 0.00001074 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-08, avg # of iterations = 2.4 negative rho (up, down): 3.224E-06 0.000E+00 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.6486 8.3205 8.3205 8.3205 9.5801 9.5801 9.5801 9.7123 9.7123 12.9829 29.1480 k = 0.2500 0.2500-0.2500 ( 631 PWs) bands (ev): -8.0188 5.3311 6.7884 6.7884 9.9767 9.9767 10.1721 11.4704 11.4704 15.6162 23.5531 k =-0.5000-0.5000 0.5000 ( 628 PWs) bands (ev): -7.2634 3.2935 5.9944 5.9944 10.3876 10.3876 10.7557 12.5522 12.5522 17.0004 21.1680 k = 0.5000 0.0000 0.0000 ( 632 PWs) bands (ev): -7.8813 5.0373 7.3497 7.3497 9.0886 9.9026 10.5882 10.5882 10.9535 16.7435 24.4619 k =-0.2500-0.7500 0.7500 ( 637 PWs) bands (ev): -7.2333 4.3024 5.7537 6.4203 9.7097 10.4982 10.6956 11.3831 11.3987 18.8073 21.0765 k = 0.0000-0.5000 0.5000 ( 636 PWs) bands (ev): -7.3889 4.3084 5.9754 6.1189 10.1717 10.3059 10.6306 10.8169 12.4713 18.3311 22.2541 k =-1.0000 0.0000 0.0000 ( 636 PWs) bands (ev): -7.1887 4.5161 7.0610 7.0610 8.6158 10.0964 10.6291 10.6629 10.6629 17.5597 21.7361 k =-1.0000 0.5000 0.0000 ( 648 PWs) bands (ev): -7.0828 5.3209 5.3209 5.6996 10.2582 10.2582 10.4988 10.6636 11.3116 19.8026 21.9687 the Fermi energy is 11.3675 ev ! total energy = -117.51330172 Ry Harris-Foulkes estimate = -117.51330596 Ry estimated scf accuracy < 0.00000497 Ry The total energy is the sum of the following terms: one-electron contribution = -7.96034530 Ry hartree contribution = 21.97717019 Ry xc contribution = -36.36361122 Ry ewald contribution = -95.16117712 Ry smearing contrib. (-TS) = -0.00533828 Ry convergence has been achieved in 6 iterations Writing output data file NiO.save init_run : 0.77s CPU 0.78s WALL ( 1 calls) electrons : 0.53s CPU 0.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.36s CPU 0.36s WALL ( 6 calls) sum_band : 0.11s CPU 0.11s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.05s CPU 0.05s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 104 calls) cegterg : 0.36s CPU 0.34s WALL ( 48 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 48 calls) addusdens : 0.05s CPU 0.05s WALL ( 6 calls) Called by *egterg: h_psi : 0.26s CPU 0.26s WALL ( 176 calls) s_psi : 0.02s CPU 0.02s WALL ( 176 calls) g_psi : 0.00s CPU 0.00s WALL ( 120 calls) cdiaghg : 0.04s CPU 0.03s WALL ( 168 calls) Called by h_psi: h_psi:pot : 0.26s CPU 0.25s WALL ( 176 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 176 calls) vloc_psi : 0.22s CPU 0.21s WALL ( 176 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 176 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 224 calls) fft : 0.00s CPU 0.01s WALL ( 41 calls) fftw : 0.24s CPU 0.23s WALL ( 3386 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 3427 calls) PWSCF : 1.43s CPU 1.45s WALL This run was terminated on: 10:23:38 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=