Program PWSCF v.5.1.1 starts on 4May2015 at 10:57:31 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 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: ./CaFe2As2_297K.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 1088 1088 333 40584 40584 6865 Max 1090 1090 335 40585 40585 6866 Sum 4357 4357 1335 162337 162337 27461 bravais-lattice index = 7 lattice parameter (alat) = 7.3170 a.u. unit-cell volume = 593.3833 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 160.0000 Ry charge density cutoff = 640.0000 Ry Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0) celldm(1)= 7.317020 celldm(2)= 1.000000 celldm(3)= 3.029442 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 1.514721 ) a(2) = ( 0.500000 0.500000 1.514721 ) a(3) = ( -0.500000 -0.500000 1.514721 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.330094 ) b(3) = ( -1.000000 0.000000 0.330094 ) PseudoPot. # 1 for Ca read from file: /home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo/Ca.pbe-sp-hgh.UPF MD5 check sum: b867f9b149f92f2db7ea543edf15734e Pseudo is Norm-conserving, Zval = 10.0 Generated in analytical, separable form Using radial grid of 1169 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 PseudoPot. # 2 for Fe read from file: /home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo/Fe_ONCV_PBE-1.0.upf MD5 check sum: 2d6fee5b49491700822c5f374178a791 Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 3 for As read from file: /home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo/As.pbe-hgh.UPF MD5 check sum: f59c42c6a749309bc30bc227e87f4d6b Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Fe 16.00 55.84700 Fe( 1.00) As 5.00 74.92200 As( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 0.0000000 0.5000000 0.7573605 ) 3 Fe tau( 3) = ( 0.5000000 0.0000000 0.7573605 ) 4 As tau( 4) = ( 0.0000000 0.0000000 1.1102905 ) 5 As tau( 5) = ( 0.0000000 0.0000000 -1.1102905 ) number of k points= 4096 gaussian smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 162337 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.11 Mb ( 5093, 40) NL pseudopotentials 5.98 Mb ( 5093, 77) Each V/rho on FFT grid 3.81 Mb ( 250000) Each G-vector array 0.31 Mb ( 40585) G-vector shells 0.07 Mb ( 8877) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.43 Mb ( 5093, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.05 Mb ( 77, 40) The potential is recalculated from file : ./CaFe2As2_297K.save/charge-density.dat Starting wfc are 31 randomized atomic wfcs + 9 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 27.4 total cpu time spent up to now is 98662.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. Writing output data file CaFe2As2_297K.save init_run : 4.45s CPU 7.89s WALL ( 1 calls) electrons : 91235.12s CPU 98653.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.41s CPU 0.56s WALL ( 1 calls) Called by electrons: c_bands : 91235.11s CPU 98653.65s WALL ( 1 calls) v_of_rho : 0.35s CPU 0.38s WALL ( 1 calls) Called by c_bands: init_us_2 : 24.49s CPU 30.13s WALL ( 4096 calls) cegterg : 86697.70s CPU 93232.36s WALL ( 8163 calls) Called by *egterg: h_psi : 70683.85s CPU 74112.09s WALL ( 124544 calls) g_psi : 161.38s CPU 164.33s WALL ( 112285 calls) cdiaghg : 1576.31s CPU 1731.62s WALL ( 116381 calls) Called by h_psi: add_vuspsi : 3182.46s CPU 3089.22s WALL ( 124544 calls) General routines calbec : 3710.10s CPU 4010.19s WALL ( 124544 calls) fft : 0.16s CPU 0.18s WALL ( 10 calls) fftw : 54066.17s CPU 57069.21s WALL ( 5824014 calls) davcio : 7.33s CPU 868.87s WALL ( 8192 calls) Parallel routines fft_scatter : 18489.02s CPU 21086.58s WALL ( 5824024 calls) PWSCF : 1d 1h23m CPU 1d 4h24m WALL This run was terminated on: 15:22:15 5May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=