Program PWSCF v.5.1 starts on 22Jul2014 at 14:21:13 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 4S 3D renormalized file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EFIELD CART 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 EFIELD CRY 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 nx_el1 1 37 73 109 145 181 2 38 74 110 146 182 3 39 75 111 147 183 4 40 76 112 148 184 5 41 77 113 149 185 6 42 78 114 150 186 7 43 79 115 151 187 8 44 80 116 152 188 9 45 81 117 153 189 10 46 82 118 154 190 11 47 83 119 155 191 12 48 84 120 156 192 13 49 85 121 157 193 14 50 86 122 158 194 15 51 87 123 159 195 16 52 88 124 160 196 17 53 89 125 161 197 18 54 90 126 162 198 19 55 91 127 163 199 20 56 92 128 164 200 21 57 93 129 165 201 22 58 94 130 166 202 23 59 95 131 167 203 24 60 96 132 168 204 25 61 97 133 169 205 26 62 98 134 170 206 27 63 99 135 171 207 28 64 100 136 172 208 29 65 101 137 173 209 30 66 102 138 174 210 31 67 103 139 175 211 32 68 104 140 176 212 33 69 105 141 177 213 34 70 106 142 178 214 35 71 107 143 179 215 36 72 108 144 180 216 EFIELD CART 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 EFIELD CRY 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 nx_el1 1 37 73 109 145 181 2 38 74 110 146 182 3 39 75 111 147 183 4 40 76 112 148 184 5 41 77 113 149 185 6 42 78 114 150 186 7 43 79 115 151 187 8 44 80 116 152 188 9 45 81 117 153 189 10 46 82 118 154 190 11 47 83 119 155 191 12 48 84 120 156 192 13 49 85 121 157 193 14 50 86 122 158 194 15 51 87 123 159 195 16 52 88 124 160 196 17 53 89 125 161 197 18 54 90 126 162 198 19 55 91 127 163 199 20 56 92 128 164 200 21 57 93 129 165 201 22 58 94 130 166 202 23 59 95 131 167 203 24 60 96 EFIELD CART 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 EFIELD CRY 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 nx_el1 1 37 73 109 145 181 2 38 74 110 146 182 3 39 75 111 147 183 4 40 76 112 148 184 5 41 77 113 149 185 6 42 78 114 150 186 7 43 79 115 151 187 8 44 80 116 152 188 9 45 81 117 153 189 10 46 82 118 154 190 11 47 83 119 155 191 12 48 84 120 156 192 13 49 85 121 157 193 14 50 86 122 158 194 15 51 87 123 159 195 16 52 88 124 160 196 17 53 89 125 161 197 18 54 90 126 162 198 19 55 91 127 163 199 20 56 92 128 164 200 21 57 93 129 165 201 22 58 94 130 166 202 23 59 95 131 167 203 24 60 96 132 168 204 25 61 97 133 169 205 26 62 98 134 170 206 27 63 99 135 171 207 28 64 100 136 172 208 29 65 101 137 173 209 30 66 102 138 174 210 31 67 103 139 175 211 32 68 104 140 176 212 33 69 105 141 177 213 34 70 106 142 178 214 35 71 107 143 179 215 36 72 108 144 180 216 EFIELD CART 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 EFIELD CRY 0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E-003 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 nx_el1 1 37 73 109 145 181 2 38 74 110 146 182 3 39 75 111 147 183 4 40 76 112 148 184 5 41 77 113 149 185 6 42 78 114 150 186 7 43 79 115 151 187 8 44 80 116 152 188 9 45 81 117 153 189 10 46 82 118 154 190 11 47 83 119 155 191 12 48 84 120 156 192 13 49 85 121 157 193 14 50 86 122 158 194 15 51 87 123 159 195 16 52 88 124 160 196 17 53 89 125 161 197 18 54 90 126 162 198 19 55 91 127 163 199 20 56 92 128 164 200 21 57 93 129 165 201 22 58 94 130 166 202 23 59 95 131 167 203 24 60 96 132 168 204 25 61 97 133 169 205 26 62 98 134 170 206 27 63 99 135 171 207 28 64 100 136 172 208 29 65 101 137 173 209 30 66 102 138 174 210 31 67 103 139 175 211 32 68 104 140 176 212 33 69 105 141 177 213 34 70 106 142 178 214 35 71 107 143 179 215 36 72 108 144 180 216 132 168 204 25 61 97 133 169 205 26 62 98 134 170 206 27 63 99 135 171 207 28 64 100 136 172 208 29 65 101 137 173 209 30 66 102 138 174 210 31 67 103 139 175 211 32 68 104 140 176 212 33 69 105 141 177 213 34 70 106 142 178 214 35 71 107 143 179 215 36 72 108 144 180 216 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 124 46 2096 2096 482 Max 125 125 47 2097 2097 485 Sum 497 497 185 8385 8385 1935 Generating pointlists ... new r_m : 0.3572 (alat units) 2.0005 (a.u.) for type 1 new r_m : 0.3572 (alat units) 2.0005 (a.u.) for type 2 bravais-lattice index = 0 lattice parameter (alat) = 5.6000 a.u. unit-cell volume = 175.6160 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 (up: 9.00, down: 7.00) number of Kohn-Sham states= 9 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Using Berry phase electric field In a.u.(Ry) cartesian system of reference 0.0000000000 0.0000000000 0.0010000000 In a.u.(Ry) crystal system of reference 0.0000000000 0.0000000000 0.0010000000 Number of iterative cycles: 10 celldm(1)= 5.600000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ni read from file: /home/jnossa/espresso/pseudo/Ni.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 1f1e3242d20d3e2d6640ba9b9b1edbb7 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1195 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/jnossa/espresso/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 1d826bf4880e2aee2c3af49d0719521d Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1095 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 58.69340 Ni( 1.00) O 6.00 15.99940 O( 1.00) Starting magnetic structure atomic species magnetization Ni 0.000 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Ni 2 8.0000 0.0000 0.0000 0.0000 No symmetry 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= 432 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 267, 9) Atomic Hubbard wavefuncts 0.02 Mb ( 267, 5) NL pseudopotentials 0.11 Mb ( 267, 26) Each V/rho on FFT grid 0.13 Mb ( 4375, 2) Each G-vector array 0.02 Mb ( 2096) G-vector shells 0.00 Mb ( 134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 267, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 26, 9) Arrays for rho mixing 0.53 Mb ( 4375, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 15.99975, renormalised to 16.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.00000 4.00000 8.00000 spin 1 eigenvalues: 0.800 0.800 0.800 0.800 0.800 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: 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 spin 2 eigenvalues: 0.800 0.800 0.800 0.800 0.800 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: 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.800 atomic mag. moment = 0.000000 N of occupied +U levels = 8.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 13 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 5.0 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 --- enter write_ns --- LDA+U parameters: U( 1) = 8.00000000 alpha( 1) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.99213 4.47818 9.47031 spin 1 eigenvalues: 0.997 0.997 0.999 0.999 0.999 eigenvectors: 0.703 0.297 0.000 0.000 0.000 0.000 0.000 0.047 0.863 0.090 0.000 0.000 0.374 0.136 0.490 0.297 0.703 0.000 0.000 0.000 0.000 0.000 0.579 0.001 0.420 occupations: 0.997 -0.000 0.000 0.000 -0.000 -0.000 0.999 0.000 -0.000 -0.000 0.000 0.000 0.999 0.000 -0.000 0.000 -0.000 0.000 0.997 -0.000 -0.000 -0.000 -0.000 -0.000 0.999 spin 2 eigenvalues: 0.877 0.884 0.899 0.909 0.911 eigenvectors: 0.005 0.009 0.002 0.299 0.685 0.923 0.039 0.020 0.002 0.016 0.000 0.351 0.634 0.015 0.001 0.009 0.000 0.010 0.685 0.297 0.063 0.601 0.334 0.000 0.001 occupations: 0.910 -0.003 -0.002 0.001 -0.001 -0.003 0.878 -0.002 -0.003 0.003 -0.002 -0.002 0.893 0.001 -0.007 0.001 -0.003 0.001 0.909 0.000 -0.001 0.003 -0.007 0.000 0.888 atomic mag. moment = 0.513955 N of occupied +U levels = 9.470307 --- exit write_ns --- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_phase_field (9): error in zgetrf %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_phase_field (9): error in zgetrf %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_phase_field (9): error in zgetrf %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_phase_field (9): error in zgetrf %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... rank 0 in job 1 compute-0-12.local_56027 caused collective abort of all ranks exit status of rank 0: killed by signal 9