Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21: 6 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 140 140 36 11922 11922 1604 Max 141 141 37 11927 11927 1613 Sum 5047 5047 1329 429229 429229 57921 bravais-lattice index = 14 lattice parameter (alat) = 12.3758 a.u. unit-cell volume = 3039.3441 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.375816 celldm(2)= 1.006138 celldm(3)= 1.593678 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 1.006138 0.000000 ) a(3) = ( 0.000000 0.000000 1.593678 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.993899 -0.000000 ) b(3) = ( 0.000000 0.000000 0.627479 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2091597), wk = 0.0740741 k( 3) = ( 0.0000000 0.3312997 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3312997 0.2091597), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2091597), wk = 0.1481481 k( 7) = ( 0.3333333 0.3312997 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3312997 0.2091597), wk = 0.1481481 k( 9) = ( 0.0000000 0.3312997 -0.2091597), wk = 0.0740741 k( 10) = ( -0.3333333 0.3312997 -0.2091597), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 429229 G-vectors FFT dimensions: ( 80, 81, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.14 Mb ( 3002, 134) NL pseudopotentials 16.86 Mb ( 1501, 736) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.09 Mb ( 11927) G-vector shells 0.04 Mb ( 5807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.55 Mb ( 3002, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.01 Mb ( 736, 2, 134) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 111.97839, renormalised to 112.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 4.0 total cpu time spent up to now is 70.6 secs total energy = -340.58419842 Ry Harris-Foulkes estimate = -340.81508637 Ry estimated scf accuracy < 0.54330036 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 6.1 total cpu time spent up to now is 103.9 secs total energy = -340.59750063 Ry Harris-Foulkes estimate = -340.78811721 Ry estimated scf accuracy < 0.33861287 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 3.8 total cpu time spent up to now is 134.7 secs total energy = -340.69220161 Ry Harris-Foulkes estimate = -340.71565046 Ry estimated scf accuracy < 0.05470381 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 3.3 total cpu time spent up to now is 163.5 secs total energy = -340.70223561 Ry Harris-Foulkes estimate = -340.70431691 Ry estimated scf accuracy < 0.00405713 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 7.1 total cpu time spent up to now is 199.4 secs total energy = -340.70350917 Ry Harris-Foulkes estimate = -340.70364792 Ry estimated scf accuracy < 0.00034147 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 2.6 total cpu time spent up to now is 227.2 secs total energy = -340.70359111 Ry Harris-Foulkes estimate = -340.70360143 Ry estimated scf accuracy < 0.00002318 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.8 total cpu time spent up to now is 260.3 secs total energy = -340.70359210 Ry Harris-Foulkes estimate = -340.70361126 Ry estimated scf accuracy < 0.00006704 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 287.9 secs total energy = -340.70360184 Ry Harris-Foulkes estimate = -340.70360245 Ry estimated scf accuracy < 0.00000226 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 316.1 secs total energy = -340.70360238 Ry Harris-Foulkes estimate = -340.70360242 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 345.1 secs total energy = -340.70360243 Ry Harris-Foulkes estimate = -340.70360243 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 2.9 total cpu time spent up to now is 373.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 53589 PWs) bands (ev): -39.7502 -39.7502 -39.7501 -39.7501 -39.7495 -39.7495 -39.7495 -39.7495 -9.0534 -9.0534 -8.5142 -8.5142 -8.0192 -8.0192 -6.9611 -6.9611 -6.6744 -6.6744 -6.5103 -6.5103 -6.2644 -6.2644 -6.1516 -6.1516 -5.0325 -5.0325 -5.0166 -5.0166 -4.4891 -4.4891 -3.9425 -3.9425 -3.7868 -3.7868 -3.4244 -3.4244 -3.1652 -3.1652 -2.9998 -2.9998 -2.4663 -2.4663 -2.0435 -2.0435 -1.5734 -1.5734 -0.4531 -0.4531 0.5054 0.5054 0.5346 0.5346 0.6750 0.6750 0.7158 0.7158 1.3180 1.3180 1.3384 1.3384 1.4301 1.4301 1.4423 1.4423 1.8039 1.8039 2.1475 2.1475 2.2925 2.2925 2.7418 2.7418 2.8273 2.8273 3.0670 3.0670 3.1022 3.1022 3.1164 3.1164 3.1477 3.1477 3.1486 3.1486 3.3545 3.3545 3.7429 3.7429 4.1296 4.1296 4.1428 4.1428 4.1730 4.1730 4.3803 4.3803 4.6891 4.6891 4.7848 4.7848 4.8619 4.8619 4.8912 4.8912 4.9348 4.9348 4.9981 4.9981 5.3655 5.3655 5.4182 5.4182 7.3648 7.3648 7.4132 7.4132 7.4479 7.4479 7.7924 7.7924 7.9431 7.9431 8.1305 8.1305 8.1424 8.1424 8.2517 8.2517 8.4200 8.4200 8.4609 8.4609 8.5298 8.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2092 ( 53662 PWs) bands (ev): -39.7502 -39.7502 -39.7501 -39.7501 -39.7495 -39.7495 -39.7495 -39.7495 -8.9702 -8.9702 -8.7376 -8.7376 -7.6901 -7.6901 -7.1999 -7.1999 -6.6575 -6.6575 -6.5675 -6.5675 -6.2384 -6.2383 -6.1819 -6.1818 -4.8965 -4.8964 -4.7864 -4.7863 -4.5850 -4.5850 -4.2174 -4.2172 -3.6965 -3.6961 -3.5175 -3.5175 -2.9602 -2.9600 -2.8804 -2.8804 -2.6121 -2.6121 -2.5003 -2.5002 -0.9616 -0.9616 -0.3409 -0.3408 0.0944 0.0947 0.2935 0.2936 0.8463 0.8472 0.8674 0.8681 1.1700 1.1703 1.1884 1.1913 1.5551 1.5594 1.7165 1.7168 1.8668 1.8681 1.9181 1.9208 2.1475 2.1486 2.5677 2.5683 2.7827 2.7828 2.9349 2.9352 3.1156 3.1157 3.3212 3.3216 3.4295 3.4297 3.4839 3.4888 3.5892 3.5978 3.9029 3.9048 3.9373 3.9388 3.9960 3.9991 4.1184 4.1219 4.3673 4.3753 4.3763 4.3848 4.5094 4.5124 4.5356 4.5446 4.7950 4.7963 5.2919 5.2948 5.3265 5.3271 5.3781 5.3793 5.5177 5.5243 7.3023 7.3029 7.3675 7.3682 7.5440 7.5443 7.5986 7.5990 7.7705 7.7710 8.1440 8.1448 8.2662 8.2684 8.3279 8.3292 8.4250 8.4263 8.4772 8.4775 8.7711 8.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3313-0.0000 ( 53602 PWs) bands (ev): -39.7502 -39.7502 -39.7501 -39.7501 -39.7495 -39.7495 -39.7495 -39.7495 -8.9256 -8.9256 -8.6557 -8.6557 -7.8296 -7.8296 -7.3546 -7.3546 -6.4666 -6.4665 -6.2378 -6.2376 -6.1779 -6.1778 -6.0356 -6.0353 -5.8218 -5.8217 -5.2401 -5.2401 -4.3483 -4.3482 -3.8627 -3.8623 -3.6823 -3.6820 -3.5196 -3.5179 -3.5054 -3.5037 -3.0658 -3.0657 -2.1242 -2.1241 -1.7206 -1.7204 -1.0157 -1.0156 -0.0895 -0.0893 0.4799 0.4810 0.5663 0.5666 0.7088 0.7088 0.8590 0.8662 0.8748 0.8808 1.4543 1.4551 1.6201 1.6238 1.7450 1.7471 1.7611 1.7655 1.7854 1.7867 2.2963 2.2963 2.5445 2.5449 2.8000 2.8016 2.8339 2.8340 2.9937 2.9963 3.0337 3.0410 3.1701 3.1761 3.2743 3.2761 3.5648 3.5652 3.6835 3.6840 3.8122 3.8257 3.8486 3.8630 4.1519 4.1571 4.2872 4.2894 4.4833 4.4835 4.5705 4.5707 4.6476 4.6551 4.9394 4.9446 5.0536 5.0571 5.1275 5.1299 5.4808 5.4839 5.7370 5.7382 6.9712 6.9735 7.3555 7.3560 7.5911 7.5914 7.6021 7.6030 7.9353 7.9354 8.0062 8.0062 8.0079 8.0090 8.2146 8.2149 8.2723 8.2727 8.4036 8.4062 8.6357 8.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3313 0.2092 ( 53648 PWs) bands (ev): -39.7502 -39.7502 -39.7501 -39.7501 -39.7495 -39.7495 -39.7495 -39.7495 -8.8719 -8.8719 -8.7413 -8.7413 -7.7039 -7.7039 -7.4733 -7.4733 -6.3800 -6.3799 -6.2286 -6.2279 -6.1939 -6.1936 -6.1628 -6.1619 -5.6644 -5.6644 -5.3819 -5.3818 -4.1614 -4.1613 -3.8257 -3.8254 -3.6508 -3.6492 -3.5897 -3.5883 -3.5631 -3.5628 -3.2864 -3.2861 -1.9629 -1.9628 -1.7059 -1.7059 -0.9161 -0.9160 -0.4297 -0.4296 0.6375 0.6376 0.7897 0.7906 0.8476 0.8484 0.9591 0.9604 1.0128 1.0135 1.3012 1.3036 1.4404 1.4465 1.5115 1.5154 1.5904 1.5927 1.7717 1.7739 2.3116 2.3120 2.5413 2.5420 2.6429 2.6432 2.8997 2.9015 3.0002 3.0011 3.0137 3.0139 3.3532 3.3561 3.4251 3.4279 3.5079 3.5114 3.7019 3.7025 3.9127 3.9184 3.9620 3.9692 4.1488 4.1538 4.1645 4.1706 4.5077 4.5079 4.6255 4.6270 4.7077 4.7108 4.8535 4.8580 5.0417 5.0463 5.1321 5.1388 5.4366 5.4377 5.7893 5.7918 7.0190 7.0208 7.2080 7.2091 7.5145 7.5155 7.5493 7.5505 7.7265 7.7277 7.8110 7.8141 8.0848 8.0890 8.1562 8.1626 8.2697 8.2726 8.3635 8.3648 8.7382 8.7406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 53666 PWs) bands (ev): -39.7500 -39.7500 -39.7500 -39.7500 -39.7497 -39.7497 -39.7497 -39.7497 -8.7357 -8.7357 -8.1848 -8.1848 -7.8259 -7.8259 -7.7434 -7.7434 -7.2267 -7.2267 -7.0223 -7.0223 -6.6066 -6.6066 -5.6534 -5.6534 -5.3617 -5.3617 -5.0093 -5.0093 -3.9531 -3.9531 -3.9442 -3.9442 -3.7694 -3.7694 -3.0437 -3.0437 -2.4398 -2.4398 -2.3164 -2.3164 -1.8940 -1.8940 -1.5462 -1.5462 -1.3806 -1.3806 -0.3803 -0.3803 0.0947 0.0947 0.3953 0.3953 0.4050 0.4050 0.5456 0.5456 0.9356 0.9356 1.0872 1.0872 1.1063 1.1063 1.2823 1.2823 1.5505 1.5505 1.8853 1.8853 2.0700 2.0700 2.1813 2.1813 2.3294 2.3294 2.3323 2.3323 2.6636 2.6636 2.8026 2.8026 2.9765 2.9765 3.2158 3.2158 3.5189 3.5189 3.5238 3.5238 3.8657 3.8657 3.9296 3.9296 4.2662 4.2662 4.5587 4.5587 4.8319 4.8319 5.0197 5.0197 5.1376 5.1376 5.1837 5.1837 5.2096 5.2096 5.2637 5.2637 5.3262 5.3262 5.4334 5.4334 7.1295 7.1295 7.6978 7.6978 7.7489 7.7489 8.0066 8.0066 8.1792 8.1792 8.3713 8.3713 8.3774 8.3774 8.6234 8.6234 8.6526 8.6526 8.6844 8.6844 8.7075 8.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2092 ( 53624 PWs) bands (ev): -39.7500 -39.7500 -39.7500 -39.7500 -39.7497 -39.7497 -39.7497 -39.7497 -8.6527 -8.6527 -8.4186 -8.4186 -7.7461 -7.7461 -7.5217 -7.5217 -7.3896 -7.3896 -6.8863 -6.8863 -6.6335 -6.6335 -6.0994 -6.0994 -4.9149 -4.9148 -4.7312 -4.7312 -4.3839 -4.3837 -4.2295 -4.2295 -3.3268 -3.3266 -2.8408 -2.8407 -2.8104 -2.8103 -2.4567 -2.4567 -1.8603 -1.8603 -1.5529 -1.5529 -1.0262 -1.0262 -0.4299 -0.4297 0.0612 0.0615 0.1221 0.1225 0.4151 0.4158 0.7563 0.7577 0.8616 0.8627 0.9701 0.9706 1.2579 1.2586 1.3728 1.3736 1.5307 1.5307 1.6131 1.6140 1.8177 1.8183 2.0519 2.0520 2.4900 2.4901 2.6019 2.6025 2.7299 2.7305 3.0741 3.0741 3.2719 3.2733 3.4051 3.4074 3.5469 3.5485 3.6962 3.6986 3.7423 3.7427 3.7867 3.7868 3.9574 3.9583 4.2238 4.2251 4.8009 4.8015 4.8709 4.8724 4.9375 4.9397 5.0684 5.0690 5.2164 5.2177 5.3338 5.3344 5.4525 5.4529 5.4786 5.4788 7.4353 7.4354 7.7971 7.7982 7.8714 7.8718 8.0170 8.0179 8.1327 8.1328 8.1449 8.1466 8.3641 8.3641 8.4321 8.4328 8.6065 8.6079 8.7437 8.7453 8.8313 8.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3313-0.0000 ( 53652 PWs) bands (ev): -39.7500 -39.7500 -39.7500 -39.7500 -39.7497 -39.7497 -39.7497 -39.7497 -8.6117 -8.6117 -8.3459 -8.3459 -7.6463 -7.6463 -7.5706 -7.5706 -7.3527 -7.3527 -7.1899 -7.1898 -6.4757 -6.4757 -5.9953 -5.9953 -5.3435 -5.3435 -5.1815 -5.1815 -4.0848 -4.0848 -4.0798 -4.0798 -3.5725 -3.5725 -3.3023 -3.3022 -2.0794 -2.0794 -2.0154 -2.0153 -1.8533 -1.8531 -1.6120 -1.6120 -0.7590 -0.7587 -0.1444 -0.1444 0.0598 0.0598 0.2793 0.2793 0.5353 0.5363 0.8922 0.8928 0.9260 0.9278 1.0479 1.0484 1.1797 1.1802 1.2950 1.2963 1.4201 1.4208 1.7166 1.7176 1.8137 1.8157 2.2213 2.2214 2.2838 2.2853 2.4104 2.4118 2.5774 2.5778 2.7775 2.7789 2.8891 2.8919 3.2037 3.2041 3.4466 3.4469 3.7135 3.7143 3.8515 3.8526 3.9157 3.9160 4.0839 4.0857 4.5039 4.5041 4.5450 4.5473 4.7275 4.7293 4.8074 4.8089 4.9246 4.9262 5.0989 5.0991 5.1430 5.1435 5.4452 5.4476 5.4655 5.4662 7.2368 7.2378 7.4427 7.4429 7.7267 7.7285 7.7935 7.7944 7.9794 7.9809 8.1315 8.1337 8.4149 8.4165 8.5197 8.5198 8.6611 8.6629 8.6700 8.6702 8.8809 8.8826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3313 0.2092 ( 53657 PWs) bands (ev): -39.7500 -39.7500 -39.7500 -39.7500 -39.7497 -39.7497 -39.7497 -39.7497 -8.5561 -8.5561 -8.4246 -8.4246 -7.7042 -7.7041 -7.5626 -7.5625 -7.2943 -7.2943 -7.0356 -7.0356 -6.5545 -6.5544 -6.2721 -6.2720 -5.0403 -5.0402 -4.9560 -4.9558 -4.4004 -4.3997 -4.3416 -4.3410 -3.2385 -3.2384 -3.0797 -3.0797 -2.5177 -2.5176 -2.4203 -2.4202 -1.4861 -1.4858 -1.2634 -1.2632 -0.8282 -0.8279 -0.4435 -0.4434 0.2245 0.2253 0.3567 0.3575 0.5858 0.5894 0.7339 0.7383 0.9286 0.9296 0.9794 0.9809 1.3034 1.3042 1.3518 1.3528 1.4847 1.4856 1.7388 1.7418 1.8181 1.8219 2.0877 2.0887 2.3313 2.3322 2.4600 2.4606 2.7296 2.7309 2.8150 2.8158 3.0007 3.0025 3.0828 3.0855 3.2985 3.3002 3.5293 3.5315 3.7747 3.7780 3.8997 3.9017 4.2214 4.2239 4.4225 4.4280 4.4916 4.4945 4.6645 4.6686 4.7179 4.7192 4.9423 4.9442 5.0581 5.0598 5.2954 5.2975 5.4375 5.4392 5.5111 5.5118 7.2879 7.2885 7.3679 7.3699 7.6200 7.6211 7.7939 7.7960 8.0487 8.0528 8.1854 8.1926 8.3673 8.3712 8.5193 8.5218 8.6664 8.6710 8.9187 8.9202 9.0199 9.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3313-0.2092 ( 53648 PWs) bands (ev): -39.7502 -39.7502 -39.7501 -39.7501 -39.7495 -39.7495 -39.7495 -39.7495 -8.8719 -8.8719 -8.7413 -8.7413 -7.7039 -7.7039 -7.4733 -7.4733 -6.3800 -6.3799 -6.2286 -6.2279 -6.1938 -6.1935 -6.1628 -6.1620 -5.6644 -5.6644 -5.3819 -5.3818 -4.1613 -4.1613 -3.8257 -3.8254 -3.6508 -3.6492 -3.5897 -3.5883 -3.5631 -3.5628 -3.2864 -3.2861 -1.9629 -1.9628 -1.7059 -1.7059 -0.9161 -0.9160 -0.4297 -0.4296 0.6375 0.6376 0.7897 0.7906 0.8475 0.8484 0.9592 0.9605 1.0128 1.0135 1.3011 1.3036 1.4404 1.4465 1.5115 1.5154 1.5904 1.5927 1.7717 1.7739 2.3116 2.3120 2.5414 2.5420 2.6429 2.6433 2.8997 2.9014 3.0002 3.0011 3.0137 3.0139 3.3531 3.3561 3.4251 3.4279 3.5079 3.5114 3.7019 3.7025 3.9127 3.9184 3.9620 3.9692 4.1488 4.1537 4.1645 4.1706 4.5077 4.5079 4.6255 4.6270 4.7077 4.7108 4.8535 4.8580 5.0417 5.0463 5.1321 5.1388 5.4365 5.4377 5.7893 5.7918 7.0190 7.0208 7.2080 7.2091 7.5144 7.5155 7.5493 7.5505 7.7265 7.7276 7.8110 7.8141 8.0848 8.0891 8.1562 8.1626 8.2697 8.2726 8.3635 8.3648 8.7383 8.7406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3313-0.2092 ( 53657 PWs) bands (ev): -39.7500 -39.7500 -39.7500 -39.7500 -39.7497 -39.7497 -39.7497 -39.7497 -8.5561 -8.5561 -8.4246 -8.4246 -7.7042 -7.7041 -7.5626 -7.5625 -7.2943 -7.2942 -7.0356 -7.0356 -6.5545 -6.5544 -6.2721 -6.2720 -5.0403 -5.0402 -4.9560 -4.9558 -4.4004 -4.3997 -4.3416 -4.3410 -3.2385 -3.2384 -3.0797 -3.0797 -2.5178 -2.5176 -2.4203 -2.4202 -1.4860 -1.4858 -1.2634 -1.2632 -0.8282 -0.8279 -0.4435 -0.4434 0.2244 0.2253 0.3568 0.3575 0.5858 0.5894 0.7339 0.7383 0.9286 0.9295 0.9794 0.9809 1.3034 1.3042 1.3518 1.3528 1.4847 1.4856 1.7388 1.7418 1.8180 1.8218 2.0877 2.0887 2.3312 2.3321 2.4600 2.4606 2.7296 2.7309 2.8150 2.8158 3.0008 3.0025 3.0828 3.0855 3.2985 3.3002 3.5293 3.5315 3.7747 3.7780 3.8997 3.9017 4.2214 4.2239 4.4225 4.4280 4.4916 4.4945 4.6645 4.6686 4.7179 4.7192 4.9423 4.9442 5.0581 5.0599 5.2954 5.2975 5.4374 5.4392 5.5111 5.5118 7.2879 7.2885 7.3678 7.3699 7.6200 7.6212 7.7939 7.7960 8.0487 8.0528 8.1854 8.1926 8.3673 8.3712 8.5194 8.5218 8.6664 8.6710 8.9187 8.9202 9.0199 9.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3804 ev ! total energy = -340.70360243 Ry Harris-Foulkes estimate = -340.70360244 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.72475317 Ry hartree contribution = 48.06767408 Ry xc contribution = -102.04437470 Ry ewald contribution = -277.00214865 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiP5.save init_run : 17.40s CPU 12.60s WALL ( 1 calls) electrons : 499.38s CPU 359.32s WALL ( 1 calls) Called by init_run: wfcinit : 15.22s CPU 11.06s WALL ( 1 calls) potinit : 0.28s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 385.38s CPU 297.93s WALL ( 12 calls) sum_band : 102.08s CPU 53.26s WALL ( 12 calls) v_of_rho : 0.69s CPU 0.39s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.66s CPU 0.37s WALL ( 12 calls) newd : 11.15s CPU 7.39s WALL ( 12 calls) mix_rho : 0.58s CPU 0.32s WALL ( 12 calls) Called by c_bands: init_us_2 : 5.49s CPU 2.89s WALL ( 250 calls) cegterg : 316.00s CPU 260.84s WALL ( 120 calls) Called by sum_band: sum_band:bec : 9.46s CPU 4.82s WALL ( 120 calls) addusdens : 6.17s CPU 4.24s WALL ( 12 calls) Called by *egterg: h_psi : 221.44s CPU 162.52s WALL ( 587 calls) s_psi : 35.54s CPU 35.44s WALL ( 587 calls) g_psi : 0.76s CPU 0.77s WALL ( 457 calls) cdiaghg : 18.61s CPU 18.86s WALL ( 567 calls) cegterg:over : 17.65s CPU 17.61s WALL ( 457 calls) cegterg:upda : 17.46s CPU 18.28s WALL ( 457 calls) cegterg:last : 5.27s CPU 5.23s WALL ( 120 calls) cdiaghg:chol : 1.12s CPU 1.19s WALL ( 567 calls) cdiaghg:inve : 0.84s CPU 0.89s WALL ( 567 calls) cdiaghg:para : 1.57s CPU 1.58s WALL ( 1134 calls) Called by h_psi: h_psi:vloc : 155.21s CPU 96.43s WALL ( 587 calls) h_psi:vnl : 64.50s CPU 64.49s WALL ( 587 calls) add_vuspsi : 33.43s CPU 33.36s WALL ( 587 calls) General routines calbec : 63.40s CPU 47.53s WALL ( 707 calls) fft : 0.98s CPU 0.56s WALL ( 230 calls) fftw : 192.34s CPU 112.17s WALL ( 214376 calls) Parallel routines fft_scatter : 43.21s CPU 34.11s WALL ( 214606 calls) PWSCF : 8m47.38s CPU 6m53.82s WALL This run was terminated on: 1:27:59 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=