Program PWSCF v.5.1.2 starts on 28Oct2015 at 18:24: 2 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 14 processors R & G space division: proc/nbgrp/npool/nimage = 14 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL 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/likewise-open/ICN/ksong/Documents/3ql/tmp/3QLBi2Se3.save/ 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 45 45 17 9793 9793 2331 Max 46 46 18 9808 9808 2368 Sum 637 637 241 137213 137213 32785 bravais-lattice index = 0 lattice parameter (alat) = 7.8291 a.u. unit-cell volume = 4514.0772 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 148.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.829133 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 10.861694 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577351 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.092067 ) PseudoPot. # 1 for Bi read from file: /home/likewise-open/ICN/ksong/espresso-5.1.2/pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /home/likewise-open/ICN/ksong/espresso-5.1.2/pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential Bi 5.00 209.00000 Bi( 1.00) Se 6.00 79.00000 Se( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Bi tau( 1) = ( 0.0000015 -0.0000009 2.7480086 ) 2 Bi tau( 2) = ( 0.4999975 0.2886764 5.0648732 ) 3 Bi tau( 3) = ( -0.0000030 0.0000017 4.1507095 ) 4 Bi tau( 4) = ( 0.4999990 0.2886756 6.4680628 ) 5 Bi tau( 5) = ( 0.0000010 0.5773494 1.8323026 ) 6 Bi tau( 6) = ( 0.0000040 0.5773477 7.3837688 ) 7 Se tau( 7) = ( 0.0000015 -0.0000009 1.4515677 ) 8 Se tau( 8) = ( 0.4999990 0.2886756 3.7706589 ) 9 Se tau( 9) = ( 0.0000010 0.5773494 6.0877623 ) 10 Se tau( 10) = ( 0.0000000 0.0000000 5.4449130 ) 11 Se tau( 11) = ( 0.0000010 0.5773494 3.1282765 ) 12 Se tau( 12) = ( 0.4999960 0.2886773 2.2906553 ) 13 Se tau( 13) = ( 0.0000040 0.5773477 4.6077913 ) 14 Se tau( 14) = ( 0.4999990 0.2886756 7.7644821 ) 15 Se tau( 15) = ( 0.0000015 -0.0000009 6.9254271 ) number of k points= 121 gaussian smearing, width (Ry)= 0.0007 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 137213 G-vectors FFT dimensions: ( 32, 32, 360) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.60 Mb ( 2514, 120) NL pseudopotentials 3.05 Mb ( 1257, 159) Each V/rho on FFT grid 0.41 Mb ( 26624) Each G-vector array 0.07 Mb ( 9805) G-vector shells 0.04 Mb ( 4925) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.41 Mb ( 2514, 480) Each subspace H/S matrix 3.52 Mb ( 480, 480) Each matrix 0.58 Mb ( 159, 2, 120) The potential is recalculated from file : /home/likewise-open/ICN/ksong/Documents/3ql/tmp/3QLBi2Se3.save/charge-density.dat Starting wfc are 120 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 32.1 total cpu time spent up to now is 3674.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. Writing output data file 3QLBi2Se3.save init_run : 0.67s CPU 0.68s WALL ( 1 calls) electrons : 3658.51s CPU 3673.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 3658.51s CPU 3673.03s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 121 calls) cegterg : 3533.00s CPU 3546.21s WALL ( 243 calls) Called by *egterg: h_psi : 967.49s CPU 971.84s WALL ( 4246 calls) g_psi : 3.98s CPU 3.97s WALL ( 3882 calls) cdiaghg : 593.75s CPU 593.52s WALL ( 4003 calls) Called by h_psi: add_vuspsi : 164.04s CPU 164.03s WALL ( 4246 calls) General routines calbec : 241.62s CPU 242.51s WALL ( 4246 calls) fft : 0.03s CPU 0.03s WALL ( 13 calls) fftw : 523.28s CPU 525.40s WALL ( 878268 calls) davcio : 0.02s CPU 0.31s WALL ( 121 calls) Parallel routines fft_scatter : 243.69s CPU 245.42s WALL ( 878281 calls) PWSCF : 1h 0m CPU 1h 1m WALL This run was terminated on: 19:25:16 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=