Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Jun2017 at 14:26:57 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 & OpenMP), running on 12 processor cores Number of MPI processes: 12 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 12 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 Waiting for input... Reading input from standard input file S.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 21 2738 2738 469 Max 71 71 23 2747 2747 476 Sum 847 847 265 32907 32907 5637 bravais-lattice index = 4 lattice parameter (alat) = 7.8802 a.u. unit-cell volume = 688.7237 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 7.880161 celldm(2)= 0.000000 celldm(3)= 1.625209 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 1.625209 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.615306 ) PseudoPot. # 1 for Cd read from file: /opt/shared/home/sedelnikova/QE/CdS/Cd.pbe-mt_EM.UPF MD5 check sum: 8f889b4bb98c63b5827d814c5661a9d8 Pseudo is Norm-conserving + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 849 points, 2 beta functions with: l(1) = 0 l(2) = 2 PseudoPot. # 2 for S read from file: /opt/shared/home/sedelnikova/QE/CdS/S.pbe-mt_fhi.UPF MD5 check sum: 8d6311f2b0c6b1fe55ff6ee81ecbd648 Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 501 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Cd 12.00 48.00000 Cd( 1.00) S 6.00 16.00000 S( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 S tau( 1) = ( 0.5574866 -0.2878128 0.4977408 ) 2 Cd tau( 2) = ( 0.3601485 0.2877409 0.4975777 ) 3 S tau( 3) = ( -0.2543644 0.2891006 0.5014123 ) 4 Cd tau( 4) = ( -0.4474962 -0.2881965 0.5004938 ) number of k points= 202 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 32907 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 370, 128) NL pseudopotentials 0.19 Mb ( 370, 34) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2747) G-vector shells 0.01 Mb ( 915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 370, 512) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.07 Mb ( 34, 128) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000035 0.000000 Initial potential from superposition of free atoms starting charge 35.97862, renormalised to 36.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 65.5 secs per-process dynamical memory: 8.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 579.3 secs total energy = 2813.40179751 Ry Harris-Foulkes estimate = 2811.79834734 Ry estimated scf accuracy < 2.20246489 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-03, avg # of iterations = 2.1 total cpu time spent up to now is 1019.7 secs total energy = 2813.16935917 Ry Harris-Foulkes estimate = 2812.98383467 Ry estimated scf accuracy < 0.27298383 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 2.7 total cpu time spent up to now is 1558.5 secs total energy = 2813.08994007 Ry Harris-Foulkes estimate = 2813.03649998 Ry estimated scf accuracy < 0.10222412 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.5 total cpu time spent up to now is 2042.8 secs total energy = 2813.07308388 Ry Harris-Foulkes estimate = 2813.07172994 Ry estimated scf accuracy < 0.00229370 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 3.3 total cpu time spent up to now is 2582.7 secs total energy = 2813.07265428 Ry Harris-Foulkes estimate = 2813.07248064 Ry estimated scf accuracy < 0.00031654 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3117.3 secs total energy = 2813.07257537 Ry Harris-Foulkes estimate = 2813.07253989 Ry estimated scf accuracy < 0.00007951 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3532.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 9.9201 8.8829 ! total energy = 2813.07256370 Ry Harris-Foulkes estimate = 2813.07256083 Ry estimated scf accuracy < 0.00000393 Ry The total energy is the sum of the following terms: one-electron contribution = -441.86028412 Ry hartree contribution = 222.24627636 Ry xc contribution = -93.60135501 Ry ewald contribution = 3126.28792647 Ry convergence has been achieved in 7 iterations Writing output data file CdS-0.save init_run : 30.91s CPU 64.86s WALL ( 1 calls) electrons : 2399.11s CPU 3467.36s WALL ( 1 calls) Called by init_run: wfcinit : 30.79s CPU 64.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 2125.76s CPU 2975.96s WALL ( 7 calls) sum_band : 272.65s CPU 485.90s WALL ( 7 calls) v_of_rho : 0.19s CPU 0.25s WALL ( 8 calls) mix_rho : 0.06s CPU 0.21s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.89s WALL ( 3030 calls) cegterg : 2122.14s CPU 2515.24s WALL ( 1414 calls) Called by *egterg: h_psi : 1104.09s CPU 1341.93s WALL ( 5556 calls) g_psi : 1.08s CPU 1.15s WALL ( 3940 calls) cdiaghg : 697.24s CPU 805.32s WALL ( 5354 calls) Called by h_psi: add_vuspsi : 8.42s CPU 8.56s WALL ( 5556 calls) General routines calbec : 23.21s CPU 27.38s WALL ( 5556 calls) fft : 0.16s CPU 0.21s WALL ( 88 calls) fftw : 1322.79s CPU 1611.25s WALL ( 1099436 calls) davcio : 2.82s CPU 644.74s WALL ( 4444 calls) Parallel routines fft_scatter : 1135.90s CPU 1404.53s WALL ( 1099524 calls) PWSCF : 40m32.76s CPU 59m29.11s WALL This run was terminated on: 15:26:26 6Jun2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=