******************************************************************* GPU-accelerated Quantum ESPRESSO (svn rev. unknown) (parallel: Y , MAGMA : N ) ******************************************************************* Program PWSCF v.5.0.2 (svn rev. 9656) starts on 4Jun2014 at 5:36:12 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.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 Reading input from 55_113_CO_inside_ontop.in file C.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized file O.pz-mt_fhi.UPF: wavefunction(s) 4f 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 3832 3832 1022 155144 155144 21423 Max 3833 3833 1024 155145 155145 21424 Sum 15331 15331 4093 620579 620579 85695 bravais-lattice index = 0 lattice parameter (alat) = 34.0149 a.u. unit-cell volume = 13816.4771 (a.u.)^3 number of atoms/cell = 62 number of atomic types = 2 number of electrons = 250.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 192.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW ( 1 4 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 34.014890 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) = ( -0.497148 0.867666 0.000000 ) a(3) = ( 0.000000 0.000000 0.404611 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.572972 0.000000 ) b(2) = ( 0.000000 1.152518 0.000000 ) b(3) = ( 0.000000 0.000000 2.471509 ) PseudoPot. # 1 for C read from file: ../upf_files/C.pz-mt_fhi.UPF MD5 check sum: 13ff76dfb29e90984447383659675a25 Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 461 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 2 for O read from file: ../upf_files/O.pz-mt_fhi.UPF MD5 check sum: edd2733d15bf8677b931539e1436f107 Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) O 6.00 15.99940 O( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.3042354 0.3195699 0.0337162 ) 2 C tau( 2) = ( -0.0283787 0.1403536 0.1011528 ) 3 C tau( 3) = ( 0.3042354 0.3195699 0.1685893 ) 4 C tau( 4) = ( -0.0283787 0.1403536 0.2360218 ) 5 C tau( 5) = ( 0.3042354 0.3195699 0.3034583 ) 6 C tau( 6) = ( -0.0283787 0.1403536 0.3708948 ) 7 C tau( 7) = ( 0.1835230 0.4131737 0.0337162 ) 8 C tau( 8) = ( 0.0923337 0.0467498 0.1011528 ) 9 C tau( 9) = ( 0.1835230 0.4131737 0.1685893 ) 10 C tau( 10) = ( 0.0923337 0.0467498 0.2360218 ) 11 C tau( 11) = ( 0.1835230 0.4131737 0.3034583 ) 12 C tau( 12) = ( 0.0923337 0.0467498 0.3708948 ) 13 C tau( 13) = ( 0.1055438 0.4149350 0.0337162 ) 14 C tau( 14) = ( 0.1703129 0.0449885 0.1011528 ) 15 C tau( 15) = ( 0.1055438 0.4149350 0.1685893 ) 16 C tau( 16) = ( 0.1703129 0.0449885 0.2360218 ) 17 C tau( 17) = ( 0.1055438 0.4149350 0.3034583 ) 18 C tau( 18) = ( 0.1703129 0.0449885 0.3708948 ) 19 C tau( 19) = ( -0.0467018 0.2550069 0.0337162 ) 20 C tau( 20) = ( 0.3225585 0.2049166 0.1011528 ) 21 C tau( 21) = ( -0.0467018 0.2550069 0.1685893 ) 22 C tau( 22) = ( 0.3225585 0.2049166 0.2360218 ) 23 C tau( 23) = ( -0.0467018 0.2550069 0.3034583 ) 24 C tau( 24) = ( 0.3225585 0.2049166 0.3708948 ) 25 C tau( 25) = ( -0.0065666 0.1075211 0.0337162 ) 26 C tau( 26) = ( 0.2824282 0.3523937 0.1011528 ) 27 C tau( 27) = ( -0.0065666 0.1075211 0.1685893 ) 28 C tau( 28) = ( 0.2824282 0.3523937 0.2360218 ) 29 C tau( 29) = ( -0.0065666 0.1075211 0.3034583 ) 30 C tau( 30) = ( 0.2824282 0.3523937 0.3708948 ) 31 C tau( 31) = ( 0.0552521 0.0599644 0.0337162 ) 32 C tau( 32) = ( 0.2206146 0.3999591 0.1011528 ) 33 C tau( 33) = ( 0.0552521 0.0599644 0.1685893 ) 34 C tau( 34) = ( 0.2206146 0.3999591 0.2360218 ) 35 C tau( 35) = ( 0.0552521 0.0599644 0.3034583 ) 36 C tau( 36) = ( 0.2206146 0.3999591 0.3708948 ) 37 C tau( 37) = ( 0.2079703 0.0563722 0.0337162 ) 38 C tau( 38) = ( 0.0679014 0.4035426 0.1011528 ) 39 C tau( 39) = ( 0.2079703 0.0563722 0.1685893 ) 40 C tau( 40) = ( 0.0679014 0.4035426 0.2360218 ) 41 C tau( 41) = ( 0.2079703 0.0563722 0.3034583 ) 42 C tau( 42) = ( 0.0679014 0.4035426 0.3708948 ) 43 C tau( 43) = ( 0.2723548 0.1003455 0.0337162 ) 44 C tau( 44) = ( 0.0035019 0.3595780 0.1011528 ) 45 C tau( 45) = ( 0.2723548 0.1003455 0.1685893 ) 46 C tau( 46) = ( 0.0035019 0.3595780 0.2360218 ) 47 C tau( 47) = ( 0.2723548 0.1003455 0.3034583 ) 48 C tau( 48) = ( 0.0035019 0.3595780 0.3708948 ) 49 C tau( 49) = ( 0.3242527 0.2442305 0.0337162 ) 50 C tau( 50) = ( -0.0483960 0.2157103 0.1011528 ) 51 C tau( 51) = ( 0.3242527 0.2442305 0.1685893 ) 52 C tau( 52) = ( -0.0483960 0.2157103 0.2360218 ) 53 C tau( 53) = ( 0.3242527 0.2442305 0.3034583 ) 54 C tau( 54) = ( -0.0483960 0.2157103 0.3708948 ) 55 C tau( 55) = ( -0.0204807 0.3283767 0.0337162 ) 56 C tau( 56) = ( 0.2963474 0.1315468 0.1011528 ) 57 C tau( 57) = ( -0.0204807 0.3283767 0.1685893 ) 58 C tau( 58) = ( 0.2963474 0.1315468 0.2360218 ) 59 C tau( 59) = ( -0.0204807 0.3283767 0.3034583 ) 60 C tau( 60) = ( 0.2963474 0.1315468 0.3708948 ) 61 C tau( 61) = ( 0.1759761 0.2437359 0.1679419 ) 62 O tau( 62) = ( 0.0904820 0.2470418 0.1672622 ) number of k points= 63 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000 k( 2) = ( 0.0000000 0.0000000 0.4943019), wk = 0.0320000 k( 3) = ( 0.0000000 0.0000000 0.9886038), wk = 0.0320000 k( 4) = ( 0.0000000 0.2305035 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2305035 0.4943019), wk = 0.0320000 k( 6) = ( 0.0000000 0.2305035 0.9886038), wk = 0.0320000 k( 7) = ( 0.0000000 0.4610071 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4610071 0.4943019), wk = 0.0320000 k( 9) = ( 0.0000000 0.4610071 0.9886038), wk = 0.0320000 k( 10) = ( 0.2000000 0.1145944 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.1145944 0.4943019), wk = 0.0320000 k( 12) = ( 0.2000000 0.1145944 0.9886038), wk = 0.0320000 k( 13) = ( 0.2000000 0.3450980 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.3450980 0.4943019), wk = 0.0320000 k( 15) = ( 0.2000000 0.3450980 0.9886038), wk = 0.0320000 k( 16) = ( 0.2000000 0.5756015 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.5756015 0.4943019), wk = 0.0320000 k( 18) = ( 0.2000000 0.5756015 0.9886038), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464127 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3464127 0.4943019), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464127 0.9886038), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1159091 0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 -0.1159091 0.4943019), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1159091 0.9886038), wk = 0.0320000 k( 25) = ( 0.4000000 0.2291888 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.2291888 0.4943019), wk = 0.0320000 k( 27) = ( 0.4000000 0.2291888 0.9886038), wk = 0.0320000 k( 28) = ( 0.4000000 0.4596924 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.4596924 0.4943019), wk = 0.0320000 k( 30) = ( 0.4000000 0.4596924 0.9886038), wk = 0.0320000 k( 31) = ( 0.4000000 0.6901959 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.6901959 0.4943019), wk = 0.0320000 k( 33) = ( 0.4000000 0.6901959 0.9886038), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2318183 0.0000000), wk = 0.0320000 k( 35) = ( 0.4000000 -0.2318183 0.4943019), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2318183 0.9886038), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0013147 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0013147 0.4943019), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0013147 0.9886038), wk = 0.0320000 k( 40) = ( 0.0000000 -0.2305035 0.4943019), wk = 0.0320000 k( 41) = ( 0.0000000 -0.2305035 0.9886038), wk = 0.0320000 k( 42) = ( 0.0000000 -0.4610071 0.4943019), wk = 0.0320000 k( 43) = ( 0.0000000 -0.4610071 0.9886038), wk = 0.0320000 k( 44) = ( -0.2000000 -0.1145944 0.4943019), wk = 0.0320000 k( 45) = ( -0.2000000 -0.1145944 0.9886038), wk = 0.0320000 k( 46) = ( -0.2000000 -0.3450980 0.4943019), wk = 0.0320000 k( 47) = ( -0.2000000 -0.3450980 0.9886038), wk = 0.0320000 k( 48) = ( -0.2000000 -0.5756015 0.4943019), wk = 0.0320000 k( 49) = ( -0.2000000 -0.5756015 0.9886038), wk = 0.0320000 k( 50) = ( -0.2000000 0.3464127 0.4943019), wk = 0.0320000 k( 51) = ( -0.2000000 0.3464127 0.9886038), wk = 0.0320000 k( 52) = ( -0.2000000 0.1159091 0.4943019), wk = 0.0320000 k( 53) = ( -0.2000000 0.1159091 0.9886038), wk = 0.0320000 k( 54) = ( -0.4000000 -0.2291888 0.4943019), wk = 0.0320000 k( 55) = ( -0.4000000 -0.2291888 0.9886038), wk = 0.0320000 k( 56) = ( -0.4000000 -0.4596924 0.4943019), wk = 0.0320000 k( 57) = ( -0.4000000 -0.4596924 0.9886038), wk = 0.0320000 k( 58) = ( -0.4000000 -0.6901959 0.4943019), wk = 0.0320000 k( 59) = ( -0.4000000 -0.6901959 0.9886038), wk = 0.0320000 k( 60) = ( -0.4000000 0.2318183 0.4943019), wk = 0.0320000 k( 61) = ( -0.4000000 0.2318183 0.9886038), wk = 0.0320000 k( 62) = ( -0.4000000 0.0013147 0.4943019), wk = 0.0320000 k( 63) = ( -0.4000000 0.0013147 0.9886038), wk = 0.0320000 Dense grid: 620579 G-vectors FFT dimensions: ( 160, 160, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 59.39 Mb ( 19460, 200) NL pseudopotentials 202.51 Mb ( 19460, 682) Each V/rho on FFT grid 6.25 Mb ( 409600) Each G-vector array 1.18 Mb ( 155145) G-vector shells 1.18 Mb ( 155145) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 237.55 Mb ( 19460, 800) Each subspace H/S matrix 9.77 Mb ( 800, 800) Each matrix 2.08 Mb ( 682, 200) Arrays for rho mixing 50.00 Mb ( 409600, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002667 starting charge 249.99783, renormalised to 250.00000 negative rho (up, down): 0.267E-02 0.000E+00 Starting wfc are 992 randomized atomic wfcs %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (993): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...