Program PWSCF v.6.1 (svn rev. 13369) starts on 10Jul2017 at 14:31:24 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 20 processor cores Number of MPI processes: 20 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 20 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: 3* 3 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 144 144 35 8848 8848 1100 Max 146 146 38 8862 8862 1110 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 > 37.21MB Estimated total allocated dynamical RAM > 744.29MB 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 552 total cpu time spent up to now is 2.5 secs per-process dynamical memory: 16.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 negative rho (up, down): 2.547E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -797.56947289 Ry Harris-Foulkes estimate = -798.17945654 Ry estimated scf accuracy < 0.78737999 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 1.97E-03, avg # of iterations = 5.0 negative rho (up, down): 9.732E-04 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -797.97028829 Ry Harris-Foulkes estimate = -798.17367460 Ry estimated scf accuracy < 0.33683284 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 8.42E-04, avg # of iterations = 4.0 negative rho (up, down): 9.819E-06 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -798.03179482 Ry Harris-Foulkes estimate = -798.03844857 Ry estimated scf accuracy < 0.01015735 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.54E-05, avg # of iterations = 20.0 negative rho (up, down): 1.457E-06 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -798.04195372 Ry Harris-Foulkes estimate = -798.04304705 Ry estimated scf accuracy < 0.00275875 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.90E-06, avg # of iterations = 20.0 negative rho (up, down): 5.967E-08 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -798.04167369 Ry Harris-Foulkes estimate = -798.04219500 Ry estimated scf accuracy < 0.00086733 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 20.0 total cpu time spent up to now is 3.6 secs total energy = -798.04201891 Ry Harris-Foulkes estimate = -798.04202559 Ry estimated scf accuracy < 0.00001075 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.69E-08, avg # of iterations = 20.0 total cpu time spent up to now is 3.8 secs total energy = -798.04203731 Ry Harris-Foulkes estimate = -798.04203906 Ry estimated scf accuracy < 0.00000256 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.40E-09, avg # of iterations = 20.0 total cpu time spent up to now is 3.9 secs total energy = -798.04203825 Ry Harris-Foulkes estimate = -798.04203823 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.92E-10, avg # of iterations = 20.0 total cpu time spent up to now is 4.1 secs total energy = -798.04203819 Ry Harris-Foulkes estimate = -798.04203832 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.92E-10, avg # of iterations = 20.0 total cpu time spent up to now is 4.2 secs total energy = -798.04203818 Ry Harris-Foulkes estimate = -798.04203821 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.34E-10, avg # of iterations = 20.0 total cpu time spent up to now is 4.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -134.0028-134.0027 -86.6268 -86.6268 -86.6245 -86.6245 -86.6000 -86.5987 -10.6598 -10.6419 -10.6404 -10.6275 -10.6275 -10.6205 -10.6180 -10.5905 -10.5905 -10.5706 -5.9423 -5.7592 -1.3304 -0.7746 -0.7746 -0.4189 -0.4189 0.0801 0.2675 1.5465 1.6719 1.9998 highest occupied, lowest unoccupied level (ev): -5.7592 -1.3304 ! total energy = -798.04203821 Ry Harris-Foulkes estimate = -798.04203821 Ry estimated scf accuracy < 1.3E-09 Ry convergence has been achieved in 11 iterations Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 144 144 35 8848 8848 1100 Max 146 146 38 8862 8862 1110 Sum 2917 2917 725 177103 177103 22081 EXX: now go back to refine exchange calculation total cpu time spent up to now is 5.3 secs per-process dynamical memory: 67.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 10 eigenvalues not converged npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.34E-10, avg # of iterations = 40.0 total cpu time spent up to now is 26.3 secs total energy = -798.01166716 Ry Harris-Foulkes estimate = -798.01284567 Ry estimated scf accuracy < 0.00150090 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 ethr = 3.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 29.0 secs total energy = -798.01205485 Ry Harris-Foulkes estimate = -798.01219051 Ry estimated scf accuracy < 0.00018624 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 ethr = 4.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs total energy = -798.01210676 Ry Harris-Foulkes estimate = -798.01210973 Ry estimated scf accuracy < 0.00000517 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 1.29E-08, avg # of iterations = 6.0 total cpu time spent up to now is 36.4 secs total energy = -798.01211041 Ry Harris-Foulkes estimate = -798.01211174 Ry estimated scf accuracy < 0.00000204 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 5.10E-09, avg # of iterations = 7.0 total cpu time spent up to now is 39.8 secs total energy = -798.01211070 Ry Harris-Foulkes estimate = -798.01211076 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 1.79E-10, avg # of iterations = 15.0 total cpu time spent up to now is 46.4 secs total energy = -798.01211077 Ry Harris-Foulkes estimate = -798.01211081 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 ethr = 1.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 48.7 secs total energy = -798.01211077 Ry Harris-Foulkes estimate = -798.01211078 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 2.95E-11, avg # of iterations = 9.0 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11041 PWs) bands (ev): -141.4517-141.4516 -92.1412 -92.1412 -92.1390 -92.1390 -92.1164 -92.1153 -13.1432 -13.1246 -13.1208 -13.1142 -13.1142 -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 = -798.01211078 Ry Harris-Foulkes estimate = -798.01211078 Ry estimated scf accuracy < 6.2E-11 Ry convergence has been achieved in 8 iterations total energy = -798.01242640 Ry Harris-Foulkes estimate = -798.01242640 Ry est. exchange err (dexx) = 0.00031563 Ry - averaged Fock potential = 33.80164965 Ry + Fock energy = -16.91538608 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 54.4 secs per-process dynamical memory: 55.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 2.95E-11, avg # of iterations = 17.0 total cpu time spent up to now is 65.7 secs total energy = -798.01245473 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 552 npw 552 npw 552 ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 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 552 npw 552 npw 552 ethr = 4.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 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 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 1.40E-10, avg # of iterations = 17.0 total cpu time spent up to now is 77.5 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 552 npw 552 npw 552 npw 552 npw 552 ethr = 4.51E-11, avg # of iterations = 4.0 total cpu time spent up to now is 80.0 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 -92.1049 -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 = -798.01245866 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 = 33.83338394 Ry + Fock energy = -16.91800167 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 81.5 secs per-process dynamical memory: 55.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 4.51E-11, avg # of iterations = 9.0 total cpu time spent up to now is 87.9 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 552 npw 552 npw 552 ethr = 3.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.2 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 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 2.67E-11, avg # of iterations = 10.0 total cpu time spent up to now is 94.8 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 < 9.9E-10 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 = 33.83621646 Ry + Fock energy = -16.91821486 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 96.2 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap npw 552 npw 552 npw 552 npw 552 npw 552 ethr = 2.67E-11, avg # of iterations = 4.0 total cpu time spent up to now is 99.5 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 < 2.6E-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 = 33.83645568 Ry + Fock energy = -16.91824082 Ry EXX self-consistency reached Writing output data file pwscf.save init_run : 0.13s CPU 0.65s WALL ( 1 calls) electrons : 85.85s CPU 92.28s WALL ( 5 calls) Called by init_run: wfcinit : 0.03s CPU 0.16s WALL ( 1 calls) potinit : 0.04s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 85.24s CPU 91.20s WALL ( 28 calls) sum_band : 0.14s CPU 0.17s WALL ( 28 calls) v_of_rho : 0.31s CPU 0.36s WALL ( 30 calls) mix_rho : 0.05s CPU 0.07s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 66 calls) regterg : 85.18s CPU 91.13s WALL ( 29 calls) Called by sum_band: Called by *egterg: h_psi : 83.13s CPU 89.16s WALL ( 371 calls) g_psi : 0.02s CPU 0.01s WALL ( 341 calls) rdiaghg : 1.47s CPU 1.46s WALL ( 365 calls) Called by h_psi: h_psi:pot : 1.00s CPU 1.19s WALL ( 371 calls) h_psi:calbec : 0.04s CPU 0.07s WALL ( 371 calls) vloc_psi : 0.92s CPU 1.09s WALL ( 371 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 371 calls) General routines calbec : 0.05s CPU 0.08s WALL ( 380 calls) fft : 0.20s CPU 0.29s WALL ( 323 calls) fftw : 0.92s CPU 1.06s WALL ( 4938 calls) fftc : 46.89s CPU 47.08s WALL ( 5811 calls) fftcw : 3.45s CPU 3.43s WALL ( 1096 calls) davcio : 0.00s CPU 0.03s WALL ( 1 calls) Parallel routines fft_scatter : 32.25s CPU 32.27s WALL ( 12168 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.19s CPU 0.22s WALL ( 5 calls) vexx : 82.12s CPU 87.96s WALL ( 170 calls) exxenergy : 5.65s CPU 5.91s WALL ( 9 calls) PWSCF : 1m31.98s CPU 1m41.09s WALL This run was terminated on: 14:33: 5 10Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=