Program PWSCF v.5.1 starts on 27Sep2014 at 15:13:45 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 128 processors K-points division: npool = 8 R & G space division: proc/nbgrp/npool/nimage = 16 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / ignored 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 192 125 35 11328 5967 893 Max 193 126 36 11335 5976 898 Sum 3087 2011 569 181321 95541 14337 bravais-lattice index = 8 lattice parameter (alat) = 9.9457 a.u. unit-cell volume = 1449.3030 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 176.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 62.0000 Ry charge density cutoff = 380.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 9.945663 celldm(2)= 1.036278 celldm(3)= 1.421614 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.036278 0.000000 ) a(3) = ( 0.000000 0.000000 1.421614 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.964992 0.000000 ) b(3) = ( 0.000000 0.000000 0.703426 ) PseudoPot. # 1 for Ru read from file: /home1/pcrout/PSEUDO/ru_pbesol_v1.2.uspp.F.UPF MD5 check sum: f86cd6c1aa6b621eb21bb2137df4e461 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 967 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 8 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 PseudoPot. # 2 for Ru read from file: /home1/pcrout/PSEUDO/ru_pbesol_v1.2.uspp.F.UPF MD5 check sum: f86cd6c1aa6b621eb21bb2137df4e461 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 967 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 8 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 PseudoPot. # 3 for Ca read from file: /home1/pcrout/PSEUDO/ca_pbesol_v1.uspp.F.UPF MD5 check sum: 0533207b58cddeaa036efa5b63902087 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 4 for O read from file: /home1/pcrout/PSEUDO/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential Ru1 16.00 101.07000 Ru( 1.00) Ru2 16.00 101.07000 Ru( 1.00) Ca 10.00 40.07800 Ca( 1.00) O 6.00 15.99900 O ( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Ru1 2 7.4000 0.0000 0.0000 0.0000 Ru2 2 7.4000 0.0000 0.0000 0.0000 4 Sym. Ops., with inversion, found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( -0.0185013 0.0644775 0.3554034 ) 2 Ca tau( 2) = ( 0.4814989 0.4536625 1.0662100 ) 3 Ca tau( 3) = ( 0.0185013 -0.0644775 1.0662102 ) 4 Ca tau( 4) = ( 0.5185011 0.5826156 0.3554036 ) 5 Ru1 tau( 5) = ( 0.5000000 0.0000000 0.0000000 ) 6 Ru2 tau( 6) = ( 0.0000000 0.5181391 0.0000000 ) 7 Ru2 tau( 7) = ( 0.5000000 0.0000000 0.7108068 ) 8 Ru1 tau( 8) = ( 0.0000000 0.5181391 0.7108068 ) 9 O tau( 9) = ( 0.6950333 0.3096099 0.0711186 ) 10 O tau( 10) = ( 1.1950302 0.2085275 -0.0711159 ) 11 O tau( 11) = ( -0.6950329 -0.3096107 0.7819229 ) 12 O tau( 12) = ( -0.1950292 0.8277512 0.6396899 ) 13 O tau( 13) = ( -0.6950333 -0.3096099 -0.0711186 ) 14 O tau( 14) = ( -0.1950302 0.8277506 0.0711159 ) 15 O tau( 15) = ( 0.6950329 0.3096107 0.6396907 ) 16 O tau( 16) = ( 1.1950292 0.2085270 0.7819237 ) 17 O tau( 17) = ( 0.0997084 0.4891383 0.3554033 ) 18 O tau( 18) = ( 0.5997126 0.0290021 1.0662101 ) 19 O tau( 19) = ( -0.0997084 -0.4891383 1.0662103 ) 20 O tau( 20) = ( 0.4002874 1.0072761 0.3554035 ) number of k points= 170 Fermi-Dirac smearing, width (Ry)= 0.0018 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 181321 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 95541 G-vectors FFT dimensions: ( 50, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 756, 106) Atomic Hubbard wavefuncts 0.23 Mb ( 756, 20) NL pseudopotentials 3.46 Mb ( 756, 300) Each V/rho on FFT grid 0.38 Mb ( 24576) Each G-vector array 0.09 Mb ( 11328) G-vector shells 0.04 Mb ( 5514) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.89 Mb ( 756, 424) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 0.49 Mb ( 300, 106) Arrays for rho mixing 3.00 Mb ( 24576, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.273232 starting charge 171.97922, renormalised to 176.00000 negative rho (up, down): 2.796E-01 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 7.40000000 alpha( 1) = 0.00000000 U( 2) = 7.40000000 alpha( 2) = 0.00000000 atom 5 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 6 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 7 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 8 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 N of occupied +U levels = 24.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 1) = 7.40000000 alpha( 1) = 0.00000000 U( 2) = 7.40000000 alpha( 2) = 0.00000000 atom 5 Tr[ns(na)] = 6.21952 eigenvalues: 0.445 0.452 0.710 0.734 0.768 eigenvectors: 0.047 0.724 0.005 0.026 0.198 0.022 0.184 0.100 0.001 0.693 0.054 0.037 0.693 0.158 0.058 0.143 0.027 0.198 0.583 0.048 0.733 0.027 0.004 0.231 0.004 occupations: 0.523 -0.124 -0.037 -0.012 -0.013 -0.124 0.697 -0.000 -0.013 -0.018 -0.037 -0.000 0.694 -0.027 0.065 -0.012 -0.013 -0.027 0.682 0.103 -0.013 -0.018 0.065 0.103 0.514 atom 6 Tr[ns(na)] = 6.21951 eigenvalues: 0.445 0.452 0.710 0.734 0.768 eigenvectors: 0.047 0.724 0.005 0.027 0.198 0.022 0.184 0.100 0.001 0.693 0.054 0.037 0.693 0.158 0.058 0.143 0.027 0.198 0.584 0.048 0.733 0.027 0.004 0.231 0.004 occupations: 0.523 0.124 -0.037 -0.012 0.013 0.124 0.697 0.000 0.013 -0.018 -0.037 0.000 0.694 -0.027 -0.065 -0.012 0.013 -0.027 0.682 -0.103 0.013 -0.018 -0.065 -0.103 0.514 atom 7 Tr[ns(na)] = 6.21951 eigenvalues: 0.445 0.452 0.710 0.734 0.768 eigenvectors: 0.047 0.724 0.005 0.027 0.198 0.022 0.184 0.100 0.001 0.693 0.054 0.037 0.693 0.158 0.058 0.143 0.027 0.198 0.584 0.048 0.733 0.027 0.004 0.231 0.004 occupations: 0.523 0.124 0.037 -0.012 -0.013 0.124 0.697 -0.000 0.013 0.018 0.037 -0.000 0.694 0.027 -0.065 -0.012 0.013 0.027 0.682 0.103 -0.013 0.018 -0.065 0.103 0.514 atom 8 Tr[ns(na)] = 6.21952 eigenvalues: 0.445 0.452 0.710 0.734 0.768 eigenvectors: 0.047 0.724 0.005 0.026 0.198 0.022 0.184 0.100 0.001 0.693 0.054 0.037 0.693 0.158 0.058 0.143 0.027 0.198 0.583 0.048 0.733 0.027 0.004 0.231 0.004 occupations: 0.523 -0.124 0.037 -0.012 0.013 -0.124 0.697 0.000 -0.013 0.018 0.037 0.000 0.694 0.027 0.065 -0.012 -0.013 0.027 0.682 -0.103 0.013 0.018 0.065 -0.103 0.514 N of occupied +U levels = 24.878071 --- exit write_ns --- negative rho (up, down): 2.814E-01 0.000E+00 total cpu time spent up to now is 16.8 secs total energy = -1461.45383438 Ry Harris-Foulkes estimate = -1463.26200653 Ry estimated scf accuracy < 6.24471648 Ry iteration # 2 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 2.0 negative rho (up, down): 2.833E-01 0.000E+00 total cpu time spent up to now is 26.1 secs total energy = -1462.00454205 Ry Harris-Foulkes estimate = -1462.13007962 Ry estimated scf accuracy < 0.61779473 Ry iteration # 3 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 3.9 negative rho (up, down): 2.856E-01 0.000E+00 total cpu time spent up to now is 40.8 secs total energy = -1462.14484065 Ry Harris-Foulkes estimate = -1462.11783169 Ry estimated scf accuracy < 0.26547251 Ry iteration # 4 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.6 negative rho (up, down): 2.878E-01 0.000E+00 total cpu time spent up to now is 53.5 secs total energy = -1462.16332374 Ry Harris-Foulkes estimate = -1462.19805897 Ry estimated scf accuracy < 0.18408091 Ry iteration # 5 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.8 negative rho (up, down): 2.882E-01 0.000E+00 total cpu time spent up to now is 65.2 secs total energy = -1462.19720315 Ry Harris-Foulkes estimate = -1462.19375028 Ry estimated scf accuracy < 0.00858638 Ry iteration # 6 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 6.9 negative rho (up, down): 2.878E-01 0.000E+00 total cpu time spent up to now is 86.8 secs total energy = -1462.19662675 Ry Harris-Foulkes estimate = -1462.19979396 Ry estimated scf accuracy < 0.01630960 Ry iteration # 7 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 2.0 negative rho (up, down): 2.877E-01 0.000E+00 total cpu time spent up to now is 96.0 secs total energy = -1462.19787560 Ry Harris-Foulkes estimate = -1462.19787077 Ry estimated scf accuracy < 0.00248940 Ry iteration # 8 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 negative rho (up, down): 2.877E-01 0.000E+00 total cpu time spent up to now is 104.2 secs total energy = -1462.19795058 Ry Harris-Foulkes estimate = -1462.19790380 Ry estimated scf accuracy < 0.00219299 Ry iteration # 9 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 negative rho (up, down): 2.868E-01 0.000E+00 total cpu time spent up to now is 112.4 secs total energy = -1462.19840809 Ry Harris-Foulkes estimate = -1462.19796404 Ry estimated scf accuracy < 0.00186071 Ry iteration # 10 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.0 negative rho (up, down): 2.855E-01 0.000E+00 total cpu time spent up to now is 120.5 secs total energy = -1462.19884783 Ry Harris-Foulkes estimate = -1462.19868036 Ry estimated scf accuracy < 0.00091289 Ry iteration # 11 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 2.0 negative rho (up, down): 2.858E-01 0.000E+00 total cpu time spent up to now is 130.0 secs total energy = -1462.19958578 Ry Harris-Foulkes estimate = -1462.19963446 Ry estimated scf accuracy < 0.00048773 Ry iteration # 12 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.5 negative rho (up, down): 2.860E-01 0.000E+00 total cpu time spent up to now is 144.3 secs total energy = -1462.19975681 Ry Harris-Foulkes estimate = -1462.19975828 Ry estimated scf accuracy < 0.00016993 Ry iteration # 13 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.66E-08, avg # of iterations = 2.1 negative rho (up, down): 2.863E-01 0.000E+00 total cpu time spent up to now is 154.7 secs total energy = -1462.19982009 Ry Harris-Foulkes estimate = -1462.19982323 Ry estimated scf accuracy < 0.00005350 Ry iteration # 14 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 2.0 negative rho (up, down): 2.865E-01 0.000E+00 total cpu time spent up to now is 166.3 secs total energy = -1462.19985272 Ry Harris-Foulkes estimate = -1462.19984895 Ry estimated scf accuracy < 0.00002475 Ry iteration # 15 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 negative rho (up, down): 2.866E-01 0.000E+00 total cpu time spent up to now is 175.4 secs total energy = -1462.19986701 Ry Harris-Foulkes estimate = -1462.19986257 Ry estimated scf accuracy < 0.00001281 Ry iteration # 16 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 1.0 negative rho (up, down): 2.867E-01 0.000E+00 total cpu time spent up to now is 183.7 secs total energy = -1462.19987041 Ry Harris-Foulkes estimate = -1462.19986818 Ry estimated scf accuracy < 0.00000925 Ry iteration # 17 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 2.0 negative rho (up, down): 2.867E-01 0.000E+00 total cpu time spent up to now is 193.4 secs total energy = -1462.19987965 Ry Harris-Foulkes estimate = -1462.19987857 Ry estimated scf accuracy < 0.00000485 Ry iteration # 18 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 2.0 negative rho (up, down): 2.867E-01 0.000E+00 total cpu time spent up to now is 202.9 secs total energy = -1462.19988401 Ry Harris-Foulkes estimate = -1462.19988311 Ry estimated scf accuracy < 0.00000309 Ry iteration # 19 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 1.0 negative rho (up, down): 2.866E-01 0.000E+00 total cpu time spent up to now is 211.1 secs total energy = -1462.19988508 Ry Harris-Foulkes estimate = -1462.19988516 Ry estimated scf accuracy < 0.00000260 Ry iteration # 20 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 negative rho (up, down): 2.865E-01 0.000E+00 total cpu time spent up to now is 221.1 secs total energy = -1462.19988783 Ry Harris-Foulkes estimate = -1462.19988770 Ry estimated scf accuracy < 0.00000102 Ry iteration # 21 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 negative rho (up, down): 2.865E-01 0.000E+00 total cpu time spent up to now is 231.0 secs total energy = -1462.19988842 Ry Harris-Foulkes estimate = -1462.19988862 Ry estimated scf accuracy < 0.00000049 Ry iteration # 22 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.0 negative rho (up, down): 2.865E-01 0.000E+00 total cpu time spent up to now is 241.6 secs total energy = -1462.19988919 Ry Harris-Foulkes estimate = -1462.19988909 Ry estimated scf accuracy < 0.00000026 Ry iteration # 23 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.0 negative rho (up, down): 2.866E-01 0.000E+00 total cpu time spent up to now is 251.0 secs total energy = -1462.19988935 Ry Harris-Foulkes estimate = -1462.19988936 Ry estimated scf accuracy < 0.00000011 Ry iteration # 24 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap