Program PWSCF v.6.1 (svn rev. 13369) starts on 10Jul2017 at 14:24:47 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 & OpenMP), running on 320 processor cores Number of MPI processes: 320 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 320 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 12* 12 procs) EXX: grid of k+q points same as grid of k-points Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 8 8 1 532 532 45 Max 10 10 4 586 586 90 Sum 2917 2917 725 177103 177103 22081 bravais-lattice index = 0 lattice parameter (alat) = 15.1178 a.u. unit-cell volume = 5182.7210 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 40.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry cutoff for Fock operator = 160.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Assuming isolated system, Martyna-Tuckerman method celldm(1)= 15.117809 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.500000 ) 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 0.666667 ) PseudoPot. # 1 for Zn read from file: /home/rlmcavoy/project2/rlmcavoy/pseudo/Zn_ONCV_PBE-1.0.upf MD5 check sum: 7156773e1c7e8ffd97f7419312722b02 Pseudo is Norm-conserving, Zval = 20.0 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 atomic species valence mass pseudopotential Zn 20.00 65.39000 Zn( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 Zn tau( 2) = ( 0.5000000 0.5000000 1.1250000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 88552 G-vectors FFT dimensions: ( 64, 64, 96) Estimated max dynamical RAM per process > 3.04MB Estimated total allocated dynamical RAM > 972.86MB Initial potential from superposition of free atoms Check: negative starting charge= -0.041151 starting charge 39.95461, renormalised to 40.00000 negative rho (up, down): 4.120E-02 0.000E+00 Starting wfc are random npw 45 total cpu time spent up to now is 1.8 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 7 eigenvalues not converged npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.00E-02, avg # of iterations = 29.0 negative rho (up, down): 4.798E-05 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -777.18311149 Ry Harris-Foulkes estimate = -793.83600725 Ry estimated scf accuracy < 19.90394212 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.00E-02, avg # of iterations = 13.0 negative rho (up, down): 2.673E-05 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -799.88100671 Ry Harris-Foulkes estimate = -811.01912218 Ry estimated scf accuracy < 21.07807210 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.962E-05 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -799.46832424 Ry Harris-Foulkes estimate = -800.90721340 Ry estimated scf accuracy < 5.22267497 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.026E-06 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -797.42350944 Ry Harris-Foulkes estimate = -799.54655399 Ry estimated scf accuracy < 3.11860865 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 7.80E-03, avg # of iterations = 6.0 negative rho (up, down): 1.198E-06 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -798.02600325 Ry Harris-Foulkes estimate = -798.02662980 Ry estimated scf accuracy < 0.04886174 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.22E-04, avg # of iterations = 15.0 negative rho (up, down): 2.742E-07 0.000E+00 total cpu time spent up to now is 5.9 secs total energy = -798.04699264 Ry Harris-Foulkes estimate = -798.06478887 Ry estimated scf accuracy < 0.05190553 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6.0 secs total energy = -798.03224301 Ry Harris-Foulkes estimate = -798.04876624 Ry estimated scf accuracy < 0.02201704 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 5.50E-05, avg # of iterations = 5.0 total cpu time spent up to now is 6.4 secs total energy = -798.04085568 Ry Harris-Foulkes estimate = -798.04291404 Ry estimated scf accuracy < 0.00299863 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 7.50E-06, avg # of iterations = 5.0 total cpu time spent up to now is 6.7 secs total energy = -798.04192657 Ry Harris-Foulkes estimate = -798.04203384 Ry estimated scf accuracy < 0.00014856 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.71E-07, avg # of iterations = 20.0 total cpu time spent up to now is 7.5 secs total energy = -798.04207212 Ry Harris-Foulkes estimate = -798.04207121 Ry estimated scf accuracy < 0.00007339 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.83E-07, avg # of iterations = 20.0 total cpu time spent up to now is 8.2 secs total energy = -798.04202226 Ry Harris-Foulkes estimate = -798.04207371 Ry estimated scf accuracy < 0.00007816 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.83E-07, avg # of iterations = 20.0 total cpu time spent up to now is 9.1 secs total energy = -798.04203704 Ry Harris-Foulkes estimate = -798.04203853 Ry estimated scf accuracy < 0.00000223 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.59E-09, avg # of iterations = 20.0 total cpu time spent up to now is 9.9 secs total energy = -798.04203819 Ry Harris-Foulkes estimate = -798.04203836 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.56E-10, avg # of iterations = 20.0 total cpu time spent up to now is 10.6 secs total energy = -798.04203823 Ry Harris-Foulkes estimate = -798.04203823 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.38E-11, avg # of iterations = 20.0 total cpu time spent up to now is 11.4 secs total energy = -798.04203823 Ry Harris-Foulkes estimate = -798.04203824 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.38E-11, avg # of iterations = 20.0 total cpu time spent up to now is 12.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -134.0026-134.0025 -86.6266 -86.6266 -86.6243 -86.6243 -86.5998 -86.5985 -10.6596 -10.6417 -10.6402 -10.6273 -10.6273 -10.6203 -10.6178 -10.5903 -10.5903 -10.5703 -5.9423 -5.7592 -1.3304 -0.7746 -0.7746 -0.4189 -0.4189 0.0800 0.2675 1.5465 1.6719 1.9998 highest occupied, lowest unoccupied level (ev): -5.7592 -1.3304 ! total energy = -798.04203823 Ry Harris-Foulkes estimate = -798.04203823 Ry estimated scf accuracy < 7.0E-10 Ry convergence has been achieved in 16 iterations Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 8 8 1 532 532 45 Max 10 10 4 586 586 90 Sum 2917 2917 725 177103 177103 22081 EXX: now go back to refine exchange calculation total cpu time spent up to now is 12.7 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 10 eigenvalues not converged npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.38E-11, avg # of iterations = 40.0 total cpu time spent up to now is 22.6 secs total energy = -798.01166549 Ry Harris-Foulkes estimate = -798.01284678 Ry estimated scf accuracy < 0.00150416 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 ethr = 3.76E-06, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -798.01205453 Ry Harris-Foulkes estimate = -798.01219069 Ry estimated scf accuracy < 0.00018694 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 ethr = 4.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 25.0 secs total energy = -798.01210667 Ry Harris-Foulkes estimate = -798.01210965 Ry estimated scf accuracy < 0.00000517 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.29E-08, avg # of iterations = 6.0 total cpu time spent up to now is 26.9 secs total energy = -798.01211035 Ry Harris-Foulkes estimate = -798.01211166 Ry estimated scf accuracy < 0.00000204 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 5.10E-09, avg # of iterations = 7.0 total cpu time spent up to now is 28.4 secs total energy = -798.01211062 Ry Harris-Foulkes estimate = -798.01211069 Ry estimated scf accuracy < 0.00000008 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.97E-10, avg # of iterations = 20.0 total cpu time spent up to now is 31.8 secs total energy = -798.01211070 Ry Harris-Foulkes estimate = -798.01211073 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.86E-10, avg # of iterations = 7.0 total cpu time spent up to now is 33.2 secs total energy = -798.01211070 Ry Harris-Foulkes estimate = -798.01211071 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 3.07E-11, avg # of iterations = 5.0 total cpu time spent up to now is 34.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -141.4518-141.4516 -92.1413 -92.1413 -92.1390 -92.1390 -92.1164 -92.1154 -13.1432 -13.1247 -13.1208 -13.1143 -13.1143 -13.1020 -13.1009 -13.0766 -13.0766 -13.0529 -6.7745 -6.5578 -0.7774 -0.1223 -0.1223 0.2977 0.2977 0.5842 0.8194 1.8988 2.0473 2.3319 highest occupied, lowest unoccupied level (ev): -6.5578 -0.7774 ! total energy = -798.01211070 Ry Harris-Foulkes estimate = -798.01211070 Ry estimated scf accuracy < 1.0E-10 Ry convergence has been achieved in 8 iterations total energy = -798.01242640 Ry Harris-Foulkes estimate = -798.01242640 Ry est. exchange err (dexx) = 0.00031570 Ry - averaged Fock potential = 33.80162928 Ry + Fock energy = -16.91538663 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 35.6 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 3.07E-11, avg # of iterations = 18.0 total cpu time spent up to now is 40.5 secs total energy = -798.01245474 Ry Harris-Foulkes estimate = -798.01246483 Ry estimated scf accuracy < 0.00001368 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.6 secs total energy = -798.01245815 Ry Harris-Foulkes estimate = -798.01245939 Ry estimated scf accuracy < 0.00000171 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 ethr = 4.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 42.6 secs total energy = -798.01245864 Ry Harris-Foulkes estimate = -798.01245867 Ry estimated scf accuracy < 0.00000006 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 1.40E-10, avg # of iterations = 17.0 total cpu time spent up to now is 45.6 secs total energy = -798.01245866 Ry Harris-Foulkes estimate = -798.01245867 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 4.54E-11, avg # of iterations = 4.0 total cpu time spent up to now is 46.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -141.4225-141.4223 -92.1298 -92.1298 -92.1275 -92.1275 -92.1050 -92.1039 -13.1449 -13.1263 -13.1227 -13.1158 -13.1158 -13.1038 -13.1028 -13.0782 -13.0782 -13.0550 -6.7644 -6.5481 -0.7765 -0.1212 -0.1212 0.2992 0.2992 0.5852 0.8208 1.8991 2.0476 2.3307 highest occupied, lowest unoccupied level (ev): -6.5481 -0.7765 ! total energy = -798.01245866 Ry Harris-Foulkes estimate = -798.01245867 Ry estimated scf accuracy < 3.0E-09 Ry convergence has been achieved in 5 iterations total energy = -798.01246247 Ry Harris-Foulkes estimate = -798.01246248 Ry est. exchange err (dexx) = 0.00000381 Ry - averaged Fock potential = 33.83338471 Ry + Fock energy = -16.91800190 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 47.1 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 4.54E-11, avg # of iterations = 9.0 total cpu time spent up to now is 50.0 secs total energy = -798.01246294 Ry Harris-Foulkes estimate = -798.01246302 Ry estimated scf accuracy < 0.00000013 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 ethr = 3.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.0 secs total energy = -798.01246295 Ry Harris-Foulkes estimate = -798.01246296 Ry estimated scf accuracy < 0.00000001 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 2.67E-11, avg # of iterations = 10.0 total cpu time spent up to now is 53.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -141.4204-141.4202 -92.1293 -92.1293 -92.1271 -92.1271 -92.1045 -92.1035 -13.1456 -13.1271 -13.1235 -13.1165 -13.1165 -13.1045 -13.1036 -13.0789 -13.0789 -13.0558 -6.7633 -6.5469 -0.7770 -0.1215 -0.1215 0.2989 0.2989 0.5852 0.8205 1.8990 2.0474 2.3303 highest occupied, lowest unoccupied level (ev): -6.5469 -0.7770 ! total energy = -798.01246296 Ry Harris-Foulkes estimate = -798.01246296 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 3 iterations total energy = -798.01246303 Ry Harris-Foulkes estimate = -798.01246303 Ry est. exchange err (dexx) = 0.00000007 Ry - averaged Fock potential = 33.83621680 Ry + Fock energy = -16.91821497 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 53.5 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 45 npw 45 npw 45 npw 45 npw 45 ethr = 2.67E-11, avg # of iterations = 4.0 total cpu time spent up to now is 55.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -141.4203-141.4202 -92.1294 -92.1294 -92.1271 -92.1271 -92.1045 -92.1035 -13.1457 -13.1272 -13.1236 -13.1166 -13.1166 -13.1046 -13.1037 -13.0790 -13.0790 -13.0559 -6.7631 -6.5466 -0.7771 -0.1216 -0.1216 0.2989 0.2989 0.5852 0.8205 1.8990 2.0474 2.3303 highest occupied, lowest unoccupied level (ev): -6.5466 -0.7771 ! total energy = -798.01246304 Ry Harris-Foulkes estimate = -798.01246304 Ry estimated scf accuracy < 2.7E-09 Ry convergence has been achieved in 1 iterations !! total energy = -798.01246304 Ry Harris-Foulkes estimate = -798.01246304 Ry est. exchange err (dexx) = 2.2E-09 Ry - averaged Fock potential = 33.83645581 Ry + Fock energy = -16.91824083 Ry EXX self-consistency reached Writing output data file pwscf.save init_run : 0.36s CPU 0.65s WALL ( 1 calls) electrons : 43.91s CPU 51.85s WALL ( 5 calls) Called by init_run: wfcinit : 0.15s CPU 0.26s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 42.93s CPU 50.38s WALL ( 33 calls) sum_band : 0.39s CPU 0.41s WALL ( 33 calls) v_of_rho : 0.38s CPU 0.42s WALL ( 35 calls) mix_rho : 0.07s CPU 0.08s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 76 calls) regterg : 42.91s CPU 50.35s WALL ( 35 calls) Called by sum_band: Called by *egterg: h_psi : 27.33s CPU 34.82s WALL ( 414 calls) g_psi : 0.00s CPU 0.00s WALL ( 378 calls) rdiaghg : 9.50s CPU 9.49s WALL ( 407 calls) Called by h_psi: h_psi:pot : 3.27s CPU 3.46s WALL ( 414 calls) h_psi:calbec : 0.05s CPU 0.07s WALL ( 414 calls) vloc_psi : 3.22s CPU 3.38s WALL ( 414 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 414 calls) General routines calbec : 0.05s CPU 0.08s WALL ( 423 calls) fft : 0.53s CPU 0.62s WALL ( 378 calls) fftw : 3.50s CPU 3.67s WALL ( 5719 calls) fftc : 17.32s CPU 23.86s WALL ( 11510 calls) fftcw : 1.30s CPU 1.28s WALL ( 1648 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 21.71s CPU 26.55s WALL ( 19255 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.11s CPU 0.14s WALL ( 5 calls) vexx : 24.06s CPU 31.35s WALL ( 177 calls) exxenergy : 1.50s CPU 1.72s WALL ( 9 calls) PWSCF : 46.44s CPU 57.56s WALL This run was terminated on: 14:25:44 10Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=