Program PWSCF v.5.1.1 starts on 31Jul2015 at 7:33:59 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 79 64 18 2243 1653 248 Max 80 65 19 2246 1673 250 Sum 3805 3115 871 107683 79809 11979 bravais-lattice index = 14 lattice parameter (alat) = 15.0554 a.u. unit-cell volume = 1672.9899 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.055447 celldm(2)= 1.000000 celldm(3)= 0.566085 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 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 0.566085 ) 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 1.766519 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Br 7.00 79.90400 Br( 1.00) 6 Sym. Ops., with inversion, found (note: 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 i 4 S6^5 5 S6 6 -E -1 -C3 -2 -C3^2 -3 -i -4 -S6^5 -5 -S6 -6 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2944198), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5888396), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8832594), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2944198), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 0.5888396), wk = 0.0625000 k( 8) = ( 0.0000000 0.2886751 -0.8832594), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2944198), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5888396), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8832594), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2944198), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330127 0.5888396), wk = 0.0625000 k( 16) = ( 0.2500000 0.4330127 -0.8832594), wk = 0.0625000 k( 17) = ( 0.0000000 -0.2886751 0.2944198), wk = 0.0625000 k( 18) = ( 0.0000000 -0.2886751 0.5888396), wk = 0.0625000 k( 19) = ( -0.2500000 -0.4330127 0.2944198), wk = 0.0625000 k( 20) = ( -0.2500000 -0.4330127 0.5888396), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.0000000 -0.2500000 0.1666667), wk = 0.0625000 k( 18) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0625000 k( 20) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0625000 Dense grid: 107683 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 79809 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 428, 58) NL pseudopotentials 0.47 Mb ( 214, 144) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2246) G-vector shells 0.01 Mb ( 1075) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 428, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 144, 2, 58) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 47.98266, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs total energy = -190.52886475 Ry Harris-Foulkes estimate = -190.57726573 Ry estimated scf accuracy < 0.14695511 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 1.3 total cpu time spent up to now is 63.6 secs total energy = -190.53134557 Ry Harris-Foulkes estimate = -190.53978096 Ry estimated scf accuracy < 0.03037363 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 4.3 total cpu time spent up to now is 74.9 secs total energy = -190.53834332 Ry Harris-Foulkes estimate = -190.53938226 Ry estimated scf accuracy < 0.00502502 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 4.5 total cpu time spent up to now is 87.2 secs total energy = -190.53901965 Ry Harris-Foulkes estimate = -190.54091316 Ry estimated scf accuracy < 0.00503346 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.0 total cpu time spent up to now is 95.5 secs total energy = -190.53997206 Ry Harris-Foulkes estimate = -190.53986734 Ry estimated scf accuracy < 0.00022419 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 3.9 total cpu time spent up to now is 106.2 secs total energy = -190.54003892 Ry Harris-Foulkes estimate = -190.54003694 Ry estimated scf accuracy < 0.00000711 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 4.7 total cpu time spent up to now is 120.3 secs total energy = -190.54003555 Ry Harris-Foulkes estimate = -190.54005383 Ry estimated scf accuracy < 0.00003739 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.4 total cpu time spent up to now is 131.8 secs total energy = -190.54004406 Ry Harris-Foulkes estimate = -190.54004409 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 3.7 total cpu time spent up to now is 141.9 secs total energy = -190.54004412 Ry Harris-Foulkes estimate = -190.54004414 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.5 total cpu time spent up to now is 151.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9991 PWs) bands (ev): -11.0089 -11.0089 -10.3578 -10.3578 -10.3506 -10.3506 -10.2675 -10.2675 -10.2485 -10.2485 -10.0736 -10.0736 -0.3312 -0.3312 -0.0278 -0.0278 0.2541 0.2541 0.3664 0.3664 0.8179 0.8179 1.0039 1.0039 1.0802 1.0802 1.0901 1.0901 1.2895 1.2895 1.4049 1.4049 1.4435 1.4435 1.6358 1.6358 1.9451 1.9451 2.0059 2.0059 2.2846 2.2846 2.4524 2.4524 3.0381 3.0381 3.0630 3.0630 6.2520 6.2520 6.4969 6.4969 6.6526 6.6526 7.2629 7.2629 7.3404 7.3404 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 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 0.2944 ( 9955 PWs) bands (ev): -10.9244 -10.9244 -10.3541 -10.3541 -10.3483 -10.3483 -10.2767 -10.2767 -10.2606 -10.2606 -10.1054 -10.1054 -0.2706 -0.2706 0.1480 0.1480 0.2872 0.2872 0.3036 0.3036 0.4092 0.4092 0.5087 0.5087 0.8444 0.8444 1.1216 1.1216 1.1651 1.1651 1.5717 1.5717 1.8892 1.8892 2.0024 2.0024 2.0766 2.0766 2.0934 2.0934 2.2651 2.2651 2.2721 2.2721 2.7253 2.7253 2.8637 2.8637 6.4377 6.4377 6.5380 6.5380 6.6528 6.6528 7.3422 7.3422 7.3539 7.3539 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 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 0.5888 ( 9997 PWs) bands (ev): -10.7049 -10.7049 -10.3427 -10.3427 -10.3393 -10.3393 -10.2996 -10.2996 -10.2896 -10.2896 -10.2212 -10.2212 -0.0783 -0.0783 -0.0403 -0.0403 0.0550 0.0550 0.1284 0.1284 0.1801 0.1801 0.5770 0.5770 0.9905 0.9905 1.1941 1.1941 1.2316 1.2316 1.3018 1.3018 1.8095 1.8095 2.0282 2.0282 2.1233 2.1233 2.1439 2.1439 2.2092 2.2092 2.2812 2.2812 2.5037 2.5037 2.5269 2.5269 6.8863 6.8863 6.8923 6.8923 6.9436 6.9436 7.5759 7.5759 7.7342 7.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8833 ( 9896 PWs) bands (ev): -10.4385 -10.4385 -10.4385 -10.4385 -10.3231 -10.3231 -10.3231 -10.3231 -10.3195 -10.3195 -10.3195 -10.3195 -0.0872 -0.0872 -0.0872 -0.0872 -0.0098 -0.0098 -0.0098 -0.0098 0.3337 0.3337 0.3337 0.3337 1.2066 1.2066 1.2066 1.2066 1.5185 1.5185 1.5185 1.5185 1.7315 1.7315 1.7315 1.7315 1.8257 1.8257 1.8257 1.8257 2.3418 2.3418 2.3418 2.3418 2.4190 2.4190 2.4190 2.4190 7.3571 7.3571 7.3571 7.3571 7.5350 7.5350 7.5350 7.5351 7.5918 7.5918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9999 PWs) bands (ev): -10.9355 -10.9355 -10.4821 -10.4821 -10.4069 -10.4069 -10.2591 -10.2591 -10.1797 -10.1797 -10.0494 -10.0494 -0.3081 -0.3081 0.0033 0.0033 0.2427 0.2427 0.4041 0.4041 0.7124 0.7124 0.7954 0.7954 0.9015 0.9015 1.0507 1.0507 1.3435 1.3435 1.5885 1.5885 1.6587 1.6587 1.7407 1.7407 1.9334 1.9334 2.1417 2.1417 2.2840 2.2840 2.5741 2.5741 2.7682 2.7682 2.9633 2.9633 6.3926 6.3926 6.5289 6.5289 6.7118 6.7118 7.1613 7.1613 7.3067 7.3068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2944 ( 9988 PWs) bands (ev): -10.8584 -10.8584 -10.4614 -10.4614 -10.3976 -10.3976 -10.2661 -10.2661 -10.2012 -10.2012 -10.0891 -10.0891 -0.2066 -0.2066 -0.0369 -0.0369 0.0706 0.0706 0.3151 0.3151 0.5226 0.5226 0.6912 0.6912 0.8537 0.8537 1.1555 1.1555 1.3977 1.3977 1.5517 1.5517 1.7469 1.7469 1.7792 1.7792 1.9649 1.9649 2.1370 2.1370 2.2928 2.2928 2.4584 2.4584 2.6335 2.6335 2.9692 2.9692 6.5402 6.5402 6.6018 6.6018 6.7528 6.7528 7.2441 7.2441 7.3942 7.3942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5888 ( 9964 PWs) bands (ev): -10.6598 -10.6598 -10.4075 -10.4075 -10.3699 -10.3699 -10.2930 -10.2930 -10.2579 -10.2579 -10.2089 -10.2089 -0.3426 -0.3426 -0.1108 -0.1108 0.0399 0.0399 0.2571 0.2571 0.4039 0.4039 0.6153 0.6153 0.7666 0.7666 1.0189 1.0189 1.2581 1.2581 1.6284 1.6284 1.7290 1.7290 1.8949 1.8949 2.0597 2.0597 2.1345 2.1345 2.2621 2.2621 2.4055 2.4055 2.5240 2.5240 2.7516 2.7516 6.8933 6.8933 6.9756 6.9756 7.0637 7.0637 7.5421 7.5421 7.7055 7.7056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.8833 ( 9958 PWs) bands (ev): -10.4234 -10.4234 -10.4232 -10.4232 -10.3329 -10.3329 -10.3309 -10.3309 -10.3254 -10.3254 -10.3234 -10.3234 -0.2773 -0.2773 -0.2759 -0.2759 0.0147 0.0147 0.0225 0.0225 0.5595 0.5595 0.5637 0.5637 0.8187 0.8187 0.8440 0.8440 1.5247 1.5247 1.5950 1.5950 1.7357 1.7357 1.7366 1.7366 2.0154 2.0154 2.0665 2.0665 2.3579 2.3579 2.4055 2.4055 2.5205 2.5205 2.5729 2.5729 7.3213 7.3213 7.3459 7.3459 7.4677 7.4677 7.4743 7.4744 7.5596 7.5596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10002 PWs) bands (ev): -10.7888 -10.7888 -10.6682 -10.6682 -10.4369 -10.4369 -10.2610 -10.2610 -10.1082 -10.1082 -10.0556 -10.0556 -0.2357 -0.2357 -0.1096 -0.1096 0.2709 0.2709 0.4786 0.4786 0.6025 0.6025 0.7484 0.7484 0.8915 0.8915 1.0360 1.0360 1.2695 1.2695 1.6182 1.6182 1.7600 1.7600 1.9058 1.9058 1.9218 1.9218 2.2308 2.2308 2.3296 2.3296 2.5444 2.5444 2.6933 2.6933 2.8477 2.8477 6.4732 6.4732 6.6425 6.6425 6.7644 6.7644 7.0387 7.0387 7.1520 7.1521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2944 ( 9988 PWs) bands (ev): -10.7262 -10.7262 -10.6246 -10.6246 -10.4240 -10.4240 -10.2667 -10.2667 -10.1400 -10.1400 -10.0965 -10.0965 -0.2140 -0.2140 -0.1731 -0.1731 0.0100 0.0100 0.4328 0.4328 0.5841 0.5841 0.7708 0.7708 1.0577 1.0577 1.1633 1.1633 1.1721 1.1721 1.4488 1.4488 1.6298 1.6298 1.7466 1.7466 1.9400 1.9400 2.2535 2.2535 2.4327 2.4327 2.4995 2.4995 2.7404 2.7404 2.8168 2.8168 6.6295 6.6295 6.7055 6.7055 6.8403 6.8403 7.2167 7.2167 7.3532 7.3532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5888 ( 9996 PWs) bands (ev): -10.5700 -10.5700 -10.5103 -10.5103 -10.3867 -10.3867 -10.2934 -10.2934 -10.2299 -10.2299 -10.2064 -10.2064 -0.4976 -0.4976 -0.1213 -0.1213 0.1190 0.1190 0.1774 0.1774 0.4411 0.4411 0.5599 0.5599 0.8501 0.8501 1.1435 1.1435 1.2793 1.2793 1.2919 1.2919 1.8258 1.8258 1.9454 1.9454 2.0245 2.0245 2.1144 2.1144 2.2903 2.2903 2.3927 2.3927 2.7493 2.7493 2.8457 2.8457 6.9480 6.9480 7.0575 7.0575 7.1871 7.1871 7.4787 7.4787 7.5795 7.5795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8833 ( 9972 PWs) bands (ev): -10.4020 -10.4020 -10.4020 -10.4020 -10.3483 -10.3483 -10.3483 -10.3483 -10.3277 -10.3277 -10.3277 -10.3277 -0.4095 -0.4095 -0.4095 -0.4095 0.2156 0.2156 0.2156 0.2156 0.3096 0.3096 0.3096 0.3096 0.8855 0.8855 0.8855 0.8855 1.4783 1.4783 1.4783 1.4783 1.8586 1.8586 1.8586 1.8586 2.0178 2.0178 2.0178 2.0178 2.4097 2.4097 2.4097 2.4097 2.7603 2.7603 2.7603 2.7603 7.2554 7.2554 7.2554 7.2554 7.4741 7.4741 7.4741 7.4743 7.5791 7.5791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9991 PWs) bands (ev): -10.8065 -10.8065 -10.5970 -10.5970 -10.5243 -10.5243 -10.1919 -10.1919 -10.1448 -10.1448 -10.0540 -10.0540 -0.2229 -0.2229 -0.0672 -0.0672 0.0863 0.0863 0.5257 0.5257 0.7256 0.7256 0.8125 0.8125 0.8530 0.8530 1.0873 1.0873 1.3275 1.3275 1.4138 1.4138 1.7004 1.7004 1.8916 1.8916 1.9955 1.9955 2.1291 2.1291 2.4245 2.4245 2.5265 2.5265 2.7557 2.7557 2.8450 2.8450 6.5062 6.5062 6.6284 6.6284 6.7825 6.7825 6.9571 6.9571 7.2400 7.2400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2944 ( 10017 PWs) bands (ev): -10.7430 -10.7430 -10.5591 -10.5591 -10.5008 -10.5008 -10.2094 -10.2094 -10.1709 -10.1709 -10.0950 -10.0950 -0.2019 -0.2019 -0.1385 -0.1385 -0.0665 -0.0665 0.4675 0.4675 0.5983 0.5983 0.7597 0.7597 1.0562 1.0562 1.1719 1.1719 1.2315 1.2315 1.4083 1.4083 1.5010 1.5010 1.7426 1.7426 2.0915 2.0915 2.2432 2.2432 2.4419 2.4419 2.5113 2.5113 2.6349 2.6349 2.8541 2.8541 6.6669 6.6669 6.7191 6.7191 6.8348 6.8348 7.2039 7.2039 7.3339 7.3341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5888 ( 9991 PWs) bands (ev): -10.5825 -10.5825 -10.4659 -10.4659 -10.4336 -10.4336 -10.2645 -10.2645 -10.2440 -10.2440 -10.2062 -10.2062 -0.3675 -0.3675 -0.2700 -0.2700 -0.0018 -0.0018 0.2315 0.2315 0.3849 0.3849 0.7171 0.7171 0.8821 0.8821 1.0623 1.0623 1.3358 1.3358 1.5064 1.5064 1.6455 1.6455 1.8011 1.8011 1.9840 1.9840 2.1383 2.1383 2.2945 2.2945 2.5755 2.5755 2.6597 2.6597 2.8472 2.8472 6.9144 6.9144 7.1102 7.1102 7.1624 7.1624 7.4810 7.4810 7.5655 7.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8833 ( 9988 PWs) bands (ev): -10.4042 -10.4042 -10.4020 -10.4020 -10.3422 -10.3422 -10.3419 -10.3419 -10.3340 -10.3340 -10.3315 -10.3315 -0.3700 -0.3700 -0.3453 -0.3453 0.0305 0.0305 0.0931 0.0931 0.3291 0.3291 0.3406 0.3406 0.9972 0.9972 1.0415 1.0415 1.4908 1.4908 1.5095 1.5095 1.7634 1.7634 1.7743 1.7743 2.0037 2.0037 2.0130 2.0130 2.4291 2.4291 2.5306 2.5306 2.6479 2.6479 2.7555 2.7555 7.2249 7.2249 7.3431 7.3431 7.4612 7.4612 7.5149 7.5151 7.5515 7.5516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.2944 ( 9988 PWs) bands (ev): -10.8584 -10.8584 -10.4614 -10.4614 -10.3976 -10.3976 -10.2661 -10.2661 -10.2012 -10.2012 -10.0891 -10.0891 -0.2066 -0.2066 -0.0369 -0.0369 0.0706 0.0706 0.3151 0.3151 0.5226 0.5226 0.6912 0.6912 0.8537 0.8537 1.1555 1.1555 1.3977 1.3977 1.5517 1.5517 1.7469 1.7469 1.7792 1.7792 1.9649 1.9649 2.1370 2.1370 2.2928 2.2928 2.4584 2.4584 2.6335 2.6335 2.9692 2.9692 6.5402 6.5402 6.6018 6.6018 6.7528 6.7528 7.2441 7.2441 7.3942 7.3942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.5888 ( 9964 PWs) bands (ev): -10.6598 -10.6598 -10.4075 -10.4075 -10.3699 -10.3699 -10.2930 -10.2930 -10.2579 -10.2579 -10.2089 -10.2089 -0.3426 -0.3426 -0.1108 -0.1108 0.0399 0.0399 0.2571 0.2571 0.4039 0.4039 0.6153 0.6153 0.7666 0.7666 1.0189 1.0189 1.2581 1.2581 1.6284 1.6284 1.7290 1.7290 1.8949 1.8949 2.0597 2.0597 2.1345 2.1345 2.2621 2.2621 2.4055 2.4055 2.5240 2.5240 2.7516 2.7516 6.8933 6.8933 6.9756 6.9756 7.0637 7.0637 7.5421 7.5421 7.7055 7.7056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2944 ( 10017 PWs) bands (ev): -10.7430 -10.7430 -10.5591 -10.5591 -10.5008 -10.5008 -10.2094 -10.2094 -10.1709 -10.1709 -10.0950 -10.0950 -0.2019 -0.2019 -0.1385 -0.1385 -0.0665 -0.0665 0.4675 0.4675 0.5983 0.5983 0.7597 0.7597 1.0562 1.0562 1.1719 1.1719 1.2315 1.2315 1.4083 1.4083 1.5010 1.5010 1.7426 1.7426 2.0915 2.0915 2.2432 2.2432 2.4419 2.4419 2.5113 2.5113 2.6349 2.6349 2.8541 2.8541 6.6669 6.6669 6.7191 6.7191 6.8348 6.8348 7.2039 7.2039 7.3338 7.3340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.5888 ( 9991 PWs) bands (ev): -10.5825 -10.5825 -10.4659 -10.4659 -10.4336 -10.4336 -10.2645 -10.2645 -10.2440 -10.2440 -10.2062 -10.2062 -0.3675 -0.3675 -0.2700 -0.2700 -0.0018 -0.0018 0.2315 0.2315 0.3849 0.3849 0.7171 0.7171 0.8821 0.8821 1.0623 1.0623 1.3358 1.3358 1.5064 1.5064 1.6455 1.6455 1.8011 1.8011 1.9840 1.9840 2.1383 2.1383 2.2945 2.2945 2.5755 2.5755 2.6597 2.6597 2.8472 2.8472 6.9144 6.9144 7.1102 7.1102 7.1624 7.1624 7.4810 7.4810 7.5655 7.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4187 ev ! total energy = -190.54004413 Ry Harris-Foulkes estimate = -190.54004413 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.90880564 Ry hartree contribution = 28.78086665 Ry xc contribution = -60.31177648 Ry ewald contribution = -144.10032866 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LaBr3.save init_run : 5.14s CPU 16.89s WALL ( 1 calls) electrons : 109.42s CPU 112.67s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 4.29s WALL ( 1 calls) potinit : 0.23s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 96.30s CPU 97.72s WALL ( 11 calls) sum_band : 11.44s CPU 11.77s WALL ( 11 calls) v_of_rho : 0.18s CPU 1.03s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.16s CPU 0.71s WALL ( 11 calls) newd : 1.19s CPU 1.34s WALL ( 11 calls) mix_rho : 0.36s CPU 1.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.28s WALL ( 460 calls) cegterg : 92.98s CPU 94.27s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.29s WALL ( 220 calls) addusdens : 0.31s CPU 0.31s WALL ( 11 calls) Called by *egterg: h_psi : 57.71s CPU 59.08s WALL ( 950 calls) s_psi : 3.48s CPU 3.50s WALL ( 950 calls) g_psi : 0.14s CPU 0.16s WALL ( 710 calls) cdiaghg : 17.61s CPU 17.47s WALL ( 910 calls) cegterg:over : 7.35s CPU 7.15s WALL ( 710 calls) cegterg:upda : 2.40s CPU 2.65s WALL ( 710 calls) cegterg:last : 1.25s CPU 1.34s WALL ( 235 calls) Called by h_psi: h_psi:vloc : 47.33s CPU 47.89s WALL ( 950 calls) h_psi:vnl : 10.25s CPU 10.99s WALL ( 950 calls) add_vuspsi : 3.63s CPU 4.00s WALL ( 950 calls) General routines calbec : 8.77s CPU 9.06s WALL ( 1170 calls) fft : 0.53s CPU 1.40s WALL ( 335 calls) ffts : 0.06s CPU 0.08s WALL ( 88 calls) fftw : 52.67s CPU 53.14s WALL ( 178252 calls) interpolate : 0.18s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 32.84s CPU 33.14s WALL ( 178675 calls) PWSCF : 2m 2.27s CPU 2m43.73s WALL This run was terminated on: 7:36:42 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=