Program PWSCF v.5.3.0 (svn rev. 11974) starts on 10Apr2016 at 16:31:39 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 20 processors K-points division: npool = 5 R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from nscf.in 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: ./tmp/gaas.save/ file Ga.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 205 63 3868 3868 670 Max 207 207 64 3869 3869 673 Sum 823 823 253 15473 15473 2685 bravais-lattice index = 2 lattice parameter (alat) = 10.8828 a.u. unit-cell volume = 322.2270 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 10.882800 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ga read from file: ./Ga.pbe-dn-kjpaw_psl.0.2.UPF MD5 check sum: 5f391ec2d6164a6cbafefcd1a4b12453 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1205 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 As read from file: ./As.pbe-n-kjpaw_psl.0.2.UPF MD5 check sum: 92d01df2a4d18767ffee083d23ecaa3e Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1209 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 Ga 13.00 69.72000 Ga( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) number of k points= 413 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 485, 20) NL pseudopotentials 0.19 Mb ( 485, 26) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3869) G-vector shells 0.00 Mb ( 202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 485, 80) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.01 Mb ( 26, 20) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./tmp/gaas.save/charge-density.dat Starting wfc are 13 randomized atomic wfcs + 7 random wfc Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 18.8 total cpu time spent up to now is 268.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 6.9113 7.0160 Writing output data file gaas.save init_run : 0.74s CPU 4.87s WALL ( 1 calls) electrons : 39.70s CPU 255.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.15s CPU 1.09s WALL ( 1 calls) Called by electrons: c_bands : 39.70s CPU 255.00s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.08s WALL ( 1 calls) newd : 0.02s CPU 0.21s WALL ( 1 calls) PAW_pot : 0.12s CPU 0.88s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 83 calls) cegterg : 33.16s CPU 202.20s WALL ( 93 calls) Called by sum_band: Called by *egterg: h_psi : 18.07s CPU 109.78s WALL ( 1510 calls) s_psi : 0.32s CPU 0.36s WALL ( 1510 calls) g_psi : 0.19s CPU 0.23s WALL ( 1334 calls) cdiaghg : 11.04s CPU 69.08s WALL ( 1417 calls) Called by h_psi: add_vuspsi : 0.32s CPU 0.43s WALL ( 1510 calls) General routines calbec : 0.63s CPU 4.37s WALL ( 1510 calls) fft : 0.01s CPU 0.24s WALL ( 12 calls) fftw : 15.27s CPU 102.86s WALL ( 37206 calls) davcio : 0.02s CPU 0.59s WALL ( 166 calls) Parallel routines fft_scatter : 8.90s CPU 95.16s WALL ( 37218 calls) PWSCF : 0m46.30s CPU 5m14.24s WALL This run was terminated on: 16:36:54 10Apr2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=