Program PWSCF v.5.1.1 starts on 3Sep2016 at 2: 6:38 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 7 processors R & G space division: proc/nbgrp/npool/nimage = 7 Reading input from BiVO4-Bulk-nscf.in Warning: card &IONS ignored Warning: card ION_DYNAMICS='BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS' 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 Atomic positions and unit cell read from directory: /home/ISAD/hu203/Bismuth/BiVO4_Bulk/Optimized-BiVO4/BiVO4-bulk.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = LDA ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: no reason to have ecutrho>4*ecutwfc Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 537 212 60 56489 14268 2130 Max 538 213 61 56500 14297 2139 Sum 3761 1489 421 395453 100003 14929 bravais-lattice index = 6 lattice parameter (alat) = 9.7264 a.u. unit-cell volume = 2095.5199 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 500.0000 Ry Exchange-correlation = LDA ( 1 1 0 0 0 0) celldm(1)= 9.726420 celldm(2)= 0.000000 celldm(3)= 2.277365 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 2.277365 ) 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 0.439104 ) PseudoPot. # 1 for Bi read from file: /home/ISAD/hu203/habib/espresso-5.0.3/pseudo/Bi.pz-hgh.UPF MD5 check sum: 23ce2108de7acdc7edd5ee06d4fe2166 Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1283 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for O read from file: /home/ISAD/hu203/habib/espresso-5.0.3/pseudo/O.pz-hgh.UPF MD5 check sum: 9c3213c38e11527cd347dae851a6ebc4 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for V read from file: /home/ISAD/hu203/habib/espresso-5.0.3/pseudo/V.pz-n-nc.UPF MD5 check sum: 49793c52b360666682d3cd171f4aa8da Pseudo is Norm-conserving + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1181 points, 2 beta functions with: l(1) = 1 l(2) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98000 Bi( 1.00) O 6.00 15.99940 O( 1.00) V 5.00 50.94150 V( 1.00) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Bi tau( 1) = ( -0.0000005 0.2499960 1.4233447 ) 2 Bi tau( 2) = ( 0.0000005 0.7500040 0.8540207 ) 3 Bi tau( 3) = ( 0.5000002 0.7499974 0.2846790 ) 4 Bi tau( 4) = ( 0.4999998 0.2500026 1.9926865 ) 5 V tau( 5) = ( -0.0000030 0.2499944 0.2846707 ) 6 V tau( 6) = ( 0.0000030 0.7500056 1.9926948 ) 7 V tau( 7) = ( 0.4999950 0.7499914 1.4233644 ) 8 V tau( 8) = ( 0.5000050 0.2500086 0.8540011 ) 9 O tau( 9) = ( 0.1554417 0.5057014 0.4757906 ) 10 O tau( 10) = ( 0.8445583 0.4942986 1.8015748 ) 11 O tau( 11) = ( 0.3445519 0.4942811 1.6144732 ) 12 O tau( 12) = ( 0.6554481 0.5057189 0.6628922 ) 13 O tau( 13) = ( 0.2443020 0.4054429 1.0451296 ) 14 O tau( 14) = ( 0.7556980 0.5945571 1.2322359 ) 15 O tau( 15) = ( 0.2557087 0.5945611 2.1838074 ) 16 O tau( 16) = ( 0.7442913 0.4054389 0.0935581 ) 17 O tau( 17) = ( 0.6554408 1.0057078 1.6144595 ) 18 O tau( 18) = ( 0.3445592 -0.0057078 0.6629059 ) 19 O tau( 19) = ( 0.8445588 -0.0057106 0.4758010 ) 20 O tau( 20) = ( 0.1554412 1.0057106 1.8015644 ) 21 O tau( 21) = ( 0.7442963 0.9054416 2.1838119 ) 22 O tau( 22) = ( 0.2557037 0.0945584 0.0935536 ) 23 O tau( 23) = ( 0.7557090 0.0945653 1.0451231 ) 24 O tau( 24) = ( 0.2442910 0.9054347 1.2322423 ) number of k points= 365 gaussian smearing, width (Ry)= 0.0020 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 395453 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 100003 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.28 Mb ( 1820, 82) NL pseudopotentials 2.89 Mb ( 1820, 104) Each V/rho on FFT grid 1.82 Mb ( 119232) Each G-vector array 0.43 Mb ( 56491) G-vector shells 0.12 Mb ( 16049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.11 Mb ( 1820, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.13 Mb ( 104, 82) The potential is recalculated from file : /home/ISAD/hu203/Bismuth/BiVO4_Bulk/Optimized-BiVO4/BiVO4-bulk.save/charge-density.dat Starting wfc are 136 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 19.8 total cpu time spent up to now is 3321.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 6.9458 ev Writing output data file BiVO4-bulk.save init_run : 17.12s CPU 17.38s WALL ( 1 calls) electrons : 2936.17s CPU 3303.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.16s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 2936.17s CPU 3303.46s WALL ( 1 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 2.14s CPU 2.33s WALL ( 365 calls) cegterg : 2667.29s CPU 2992.60s WALL ( 441 calls) Called by *egterg: h_psi : 1671.90s CPU 1983.21s WALL ( 8024 calls) g_psi : 6.64s CPU 6.64s WALL ( 7218 calls) cdiaghg : 462.58s CPU 505.54s WALL ( 7583 calls) Called by h_psi: add_vuspsi : 91.43s CPU 94.76s WALL ( 8024 calls) General routines calbec : 105.06s CPU 105.39s WALL ( 8024 calls) fft : 0.09s CPU 0.15s WALL ( 5 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 1347.70s CPU 1611.94s WALL ( 815306 calls) interpolate : 0.01s CPU 0.02s WALL ( 1 calls) davcio : 0.16s CPU 1.64s WALL ( 365 calls) Parallel routines fft_scatter : 513.06s CPU 537.73s WALL ( 815312 calls) PWSCF : 49m15.54s CPU 55m24.10s WALL This run was terminated on: 3: 2: 2 3Sep2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=