Program PWSCF v.5.1 starts on 27Sep2014 at 15: 8:41 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 3.5000 0.0000 0.0000 0.0000 Ru2 2 3.5000 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) = 3.50000000 alpha( 1) = 0.00000000 U( 2) = 3.50000000 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 6.6 secs per-process dynamical memory: 64.8 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) = 3.50000000 alpha( 1) = 0.00000000 U( 2) = 3.50000000 alpha( 2) = 0.00000000 atom 5 Tr[ns(na)] = 6.12232 eigenvalues: 0.432 0.440 0.706 0.723 0.762 eigenvectors: 0.050 0.719 0.004 0.033 0.194 0.023 0.185 0.111 0.007 0.674 0.055 0.039 0.734 0.108 0.064 0.144 0.029 0.138 0.626 0.063 0.728 0.029 0.012 0.225 0.005 occupations: 0.512 -0.127 -0.037 -0.011 -0.014 -0.127 0.688 -0.001 -0.014 -0.019 -0.037 -0.001 0.686 -0.032 0.065 -0.011 -0.014 -0.032 0.673 0.104 -0.014 -0.019 0.065 0.104 0.503 atom 6 Tr[ns(na)] = 6.12231 eigenvalues: 0.432 0.440 0.706 0.723 0.762 eigenvectors: 0.050 0.719 0.004 0.033 0.194 0.023 0.185 0.111 0.007 0.674 0.054 0.039 0.735 0.108 0.064 0.144 0.029 0.138 0.627 0.063 0.728 0.029 0.012 0.225 0.005 occupations: 0.512 0.127 -0.037 -0.011 0.014 0.127 0.688 0.001 0.014 -0.019 -0.037 0.001 0.686 -0.032 -0.065 -0.011 0.014 -0.032 0.673 -0.104 0.014 -0.019 -0.065 -0.104 0.503 atom 7 Tr[ns(na)] = 6.12231 eigenvalues: 0.432 0.440 0.706 0.723 0.762 eigenvectors: 0.050 0.719 0.004 0.033 0.194 0.023 0.185 0.111 0.007 0.674 0.054 0.039 0.735 0.108 0.064 0.144 0.029 0.138 0.627 0.063 0.728 0.029 0.012 0.225 0.005 occupations: 0.512 0.127 0.037 -0.011 -0.014 0.127 0.688 -0.001 0.014 0.019 0.037 -0.001 0.686 0.032 -0.065 -0.011 0.014 0.032 0.673 0.104 -0.014 0.019 -0.065 0.104 0.503 atom 8 Tr[ns(na)] = 6.12232 eigenvalues: 0.432 0.440 0.706 0.723 0.762 eigenvectors: 0.050 0.719 0.004 0.033 0.194 0.023 0.185 0.111 0.007 0.674 0.055 0.039 0.734 0.108 0.064 0.144 0.029 0.138 0.626 0.063 0.728 0.029 0.012 0.225 0.005 occupations: 0.512 -0.127 0.037 -0.011 0.014 -0.127 0.688 0.001 -0.014 0.019 0.037 0.001 0.686 0.032 0.065 -0.011 -0.014 0.032 0.673 -0.104 0.014 0.019 0.065 -0.104 0.503 N of occupied +U levels = 24.489260 --- exit write_ns --- negative rho (up, down): 2.816E-01 0.000E+00 total cpu time spent up to now is 16.6 secs total energy = -1462.53487609 Ry Harris-Foulkes estimate = -1464.61862113 Ry estimated scf accuracy < 6.71717805 Ry iteration # 2 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 2.0 negative rho (up, down): 2.837E-01 0.000E+00 total cpu time spent up to now is 25.9 secs total energy = -1463.04057657 Ry Harris-Foulkes estimate = -1463.20529527 Ry estimated scf accuracy < 0.60097644 Ry iteration # 3 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 4.2 negative rho (up, down): 2.864E-01 0.000E+00 total cpu time spent up to now is 41.2 secs total energy = -1463.15014693 Ry Harris-Foulkes estimate = -1463.16239705 Ry estimated scf accuracy < 0.19978572 Ry iteration # 4 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.7 negative rho (up, down): 2.889E-01 0.000E+00 total cpu time spent up to now is 54.5 secs total energy = -1463.12945274 Ry Harris-Foulkes estimate = -1463.22529531 Ry estimated scf accuracy < 0.25461800 Ry iteration # 5 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.2 negative rho (up, down): 2.893E-01 0.000E+00 total cpu time spent up to now is 65.6 secs total energy = -1463.19239517 Ry Harris-Foulkes estimate = -1463.19344015 Ry estimated scf accuracy < 0.02887952 Ry iteration # 6 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 5.3 negative rho (up, down): 2.891E-01 0.000E+00 total cpu time spent up to now is 81.9 secs total energy = -1463.18921382 Ry Harris-Foulkes estimate = -1463.19300982 Ry estimated scf accuracy < 0.01618130 Ry iteration # 7 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.19E-06, avg # of iterations = 2.8 negative rho (up, down): 2.890E-01 0.000E+00 total cpu time spent up to now is 95.0 secs total energy = -1463.18997297 Ry Harris-Foulkes estimate = -1463.19038737 Ry estimated scf accuracy < 0.00332117 Ry iteration # 8 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 6.9 negative rho (up, down): 2.883E-01 0.000E+00 total cpu time spent up to now is 114.5 secs total energy = -1463.19006381 Ry Harris-Foulkes estimate = -1463.19012797 Ry estimated scf accuracy < 0.00070653 Ry iteration # 9 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 2.1 negative rho (up, down): 2.883E-01 0.000E+00 total cpu time spent up to now is 125.3 secs total energy = -1463.19013961 Ry Harris-Foulkes estimate = -1463.19015295 Ry estimated scf accuracy < 0.00013251 Ry iteration # 10 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.53E-08, avg # of iterations = 2.1 negative rho (up, down): 2.880E-01 0.000E+00 total cpu time spent up to now is 136.5 secs total energy = -1463.19014168 Ry Harris-Foulkes estimate = -1463.19015861 Ry estimated scf accuracy < 0.00010997 Ry iteration # 11 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 2.0 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 145.8 secs total energy = -1463.19015996 Ry Harris-Foulkes estimate = -1463.19015917 Ry estimated scf accuracy < 0.00001132 Ry iteration # 12 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 2.7 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 155.8 secs total energy = -1463.19016049 Ry Harris-Foulkes estimate = -1463.19016098 Ry estimated scf accuracy < 0.00000487 Ry iteration # 13 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 2.2 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 168.4 secs total energy = -1463.19016173 Ry Harris-Foulkes estimate = -1463.19016207 Ry estimated scf accuracy < 0.00000161 Ry iteration # 14 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.15E-10, avg # of iterations = 2.0 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 179.1 secs total energy = -1463.19016221 Ry Harris-Foulkes estimate = -1463.19016201 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 2.9 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 192.3 secs total energy = -1463.19016234 Ry Harris-Foulkes estimate = -1463.19016224 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 1.2 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 201.1 secs total energy = -1463.19016242 Ry Harris-Foulkes estimate = -1463.19016235 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.25E-12, avg # of iterations = 2.2 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 213.6 secs total energy = -1463.19016247 Ry Harris-Foulkes estimate = -1463.19016243 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.98E-12, avg # of iterations = 2.0 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 222.9 secs total energy = -1463.19016250 Ry Harris-Foulkes estimate = -1463.19016247 Ry estimated scf accuracy < 7.9E-09 Ry iteration # 19 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.50E-12, avg # of iterations = 1.2 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 231.6 secs total energy = -1463.19016252 Ry Harris-Foulkes estimate = -1463.19016250 Ry estimated scf accuracy < 3.7E-10 Ry iteration # 20 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.07E-13, avg # of iterations = 2.1 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 242.2 secs total energy = -1463.19016254 Ry Harris-Foulkes estimate = -1463.19016252 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 21 ecut= 62.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 252.9 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 3.50000000 alpha( 1) = 0.00000000 U( 2) = 3.50000000 alpha( 2) = 0.00000000 atom 5 Tr[ns(na)] = 7.33665 eigenvalues: 0.580 0.585 0.764 0.856 0.884 eigenvectors: 0.002 0.825 0.000 0.134 0.038 0.000 0.157 0.034 0.761 0.048 0.053 0.010 0.672 0.000 0.265 0.117 0.000 0.294 0.090 0.499 0.828 0.007 0.000 0.015 0.151 occupations: 0.633 -0.099 -0.030 -0.011 -0.010 -0.099 0.811 0.005 -0.007 -0.003 -0.030 0.005 0.784 0.029 0.061 -0.011 -0.007 0.029 0.810 0.093 -0.010 -0.003 0.061 0.093 0.630 atom 6 Tr[ns(na)] = 7.33665 eigenvalues: 0.580 0.585 0.764 0.856 0.884 eigenvectors: 0.002 0.825 0.000 0.134 0.038 0.000 0.157 0.034 0.761 0.047 0.053 0.010 0.672 0.000 0.265 0.117 0.000 0.294 0.090 0.499 0.828 0.007 0.000 0.015 0.151 occupations: 0.633 0.099 -0.030 -0.011 0.010 0.099 0.811 -0.005 0.007 -0.003 -0.030 -0.005 0.784 0.029 -0.061 -0.011 0.007 0.029 0.810 -0.093 0.010 -0.003 -0.061 -0.093 0.630 atom 7 Tr[ns(na)] = 7.33665 eigenvalues: 0.580 0.585 0.764 0.856 0.884 eigenvectors: 0.002 0.825 0.000 0.134 0.038 0.000 0.157 0.034 0.761 0.047 0.053 0.010 0.672 0.000 0.265 0.117 0.000 0.294 0.090 0.499 0.828 0.007 0.000 0.015 0.151 occupations: 0.633 0.099 0.030 -0.011 -0.010 0.099 0.811 0.005 0.007 0.003 0.030 0.005 0.784 -0.029 -0.061 -0.011 0.007 -0.029 0.810 0.093 -0.010 0.003 -0.061 0.093 0.630 atom 8 Tr[ns(na)] = 7.33665 eigenvalues: 0.580 0.585 0.764 0.856 0.884 eigenvectors: 0.002 0.825 0.000 0.134 0.038 0.000 0.157 0.034 0.761 0.048 0.053 0.010 0.672 0.000 0.265 0.117 0.000 0.294 0.090 0.499 0.828 0.007 0.000 0.015 0.151 occupations: 0.633 -0.099 0.030 -0.011 0.010 -0.099 0.811 -0.005 -0.007 0.003 0.030 -0.005 0.784 -0.029 0.061 -0.011 -0.007 -0.029 0.810 -0.093 0.010 0.003 0.061 -0.093 0.630 N of occupied +U levels = 29.346595 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.7292 ev ! total energy = -1463.19016256 Ry Harris-Foulkes estimate = -1463.19016254 Ry estimated scf accuracy < 8.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -418.47387925 Ry hartree contribution = 312.17076006 Ry xc contribution = -237.44246635 Ry ewald contribution = -1120.36083071 Ry Hubbard energy = 0.91871239 Ry smearing contrib. (-TS) = -0.00245869 Ry convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 2.879E-01 0.000E+00 atom 1 type 3 force = 0.00261891 -0.00430657 0.00000002 atom 2 type 3 force = 0.00261891 0.00430657 0.00000002 atom 3 type 3 force = -0.00261891 0.00430657 -0.00000002 atom 4 type 3 force = -0.00261891 -0.00430657 -0.00000002 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 7 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 4 force = 0.00355193 0.00604588 0.00061254 atom 10 type 4 force = 0.00355430 -0.00604544 -0.00061224 atom 11 type 4 force = -0.00355430 -0.00604544 0.00061224 atom 12 type 4 force = -0.00355193 0.00604588 -0.00061254 atom 13 type 4 force = -0.00355193 -0.00604588 -0.00061254 atom 14 type 4 force = -0.00355430 0.00604544 0.00061224 atom 15 type 4 force = 0.00355430 0.00604544 -0.00061224 atom 16 type 4 force = 0.00355193 -0.00604588 0.00061254 atom 17 type 4 force = 0.00344585 0.00130522 -0.00000102 atom 18 type 4 force = 0.00344585 -0.00130522 -0.00000102 atom 19 type 4 force = -0.00344585 -0.00130522 0.00000102 atom 20 type 4 force = -0.00344585 0.00130522 0.00000102 Total force = 0.023502 Total SCF correction = 0.000009 entering subroutine stress ... negative rho (up, down): 2.879E-01 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 53.89 0.00020103 0.00000000 -0.00000000 29.57 0.00 -0.00 0.00000000 0.00046985 0.00000000 0.00 69.12 0.00 -0.00000000 0.00000000 0.00042817 -0.00 0.00 62.99 Writing output data file CaruO3_scf.save init_run : 6.04s CPU 6.28s WALL ( 1 calls) electrons : 241.55s CPU 246.35s WALL ( 1 calls) forces : 5.04s CPU 5.09s WALL ( 1 calls) stress : 24.18s CPU 24.37s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 4.23s WALL ( 1 calls) potinit : 0.82s CPU 0.84s WALL ( 1 calls) Called by electrons: c_bands : 208.03s CPU 212.43s WALL ( 21 calls) sum_band : 26.87s CPU 27.11s WALL ( 21 calls) v_of_rho : 0.33s CPU 0.35s WALL ( 22 calls) newd : 6.04s CPU 6.06s WALL ( 22 calls) mix_rho : 0.09s CPU 0.10s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.24s CPU 2.47s WALL ( 1232 calls) cegterg : 171.45s CPU 175.07s WALL ( 462 calls) Called by *egterg: h_psi : 83.43s CPU 84.79s WALL ( 1668 calls) s_psi : 16.32s CPU 16.37s WALL ( 1910 calls) g_psi : 0.85s CPU 0.83s WALL ( 1184 calls) cdiaghg : 46.92s CPU 47.11s WALL ( 1646 calls) Called by h_psi: add_vuspsi : 13.28s CPU 13.81s WALL ( 1668 calls) vhpsi : 2.93s CPU 2.92s WALL ( 1668 calls) General routines calbec : 32.64s CPU 32.60s WALL ( 20804 calls) fft : 0.24s CPU 0.26s WALL ( 373 calls) ffts : 0.02s CPU 0.02s WALL ( 43 calls) fftw : 56.95s CPU 57.70s WALL ( 278256 calls) interpolate : 0.05s CPU 0.05s WALL ( 43 calls) davcio : 0.00s CPU 0.08s WALL ( 22 calls) Parallel routines fft_scatter : 21.61s CPU 22.03s WALL ( 278672 calls) Hubbard U routines new_ns : 0.88s CPU 0.89s WALL ( 21 calls) vhpsi : 2.93s CPU 2.92s WALL ( 1668 calls) force_hub : 2.53s CPU 2.56s WALL ( 1 calls) stres_hub : 13.60s CPU 13.74s WALL ( 1 calls) PWSCF : 4m54.28s CPU 5m 3.21s WALL This run was terminated on: 15:13:44 27Sep2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=