Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:31 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 44 12 2481 1836 259 Max 54 45 13 2489 1851 264 Sum 3867 3171 869 178899 132755 18855 bravais-lattice index = 14 lattice parameter (alat) = 14.3185 a.u. unit-cell volume = 2778.4158 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 14.318454 celldm(2)= 0.970041 celldm(3)= 1.101095 celldm(4)= 0.463451 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 0.970041 0.000000 ) a(3) = ( 0.000000 0.510303 0.975706 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.030884 -0.539162 ) b(3) = ( 0.000000 0.000000 1.024899 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 PseudoPot. # 2 for Br read from file: /users/gautes/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 PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 In 13.00 114.81800 In( 1.00) Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2551517 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4878528 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2551517 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4878528 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 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 0.3416331), wk = 0.0740741 k( 3) = ( 0.0000000 0.3436281 -0.1797208), wk = 0.0740741 k( 4) = ( 0.0000000 0.3436281 0.1619123), wk = 0.0740741 k( 5) = ( 0.0000000 0.3436281 -0.5213539), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3416331), wk = 0.1481481 k( 8) = ( 0.3333333 0.3436281 -0.1797208), wk = 0.1481481 k( 9) = ( 0.3333333 0.3436281 0.1619123), wk = 0.1481481 k( 10) = ( 0.3333333 0.3436281 -0.5213539), 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) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 178899 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 132755 G-vectors FFT dimensions: ( 72, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 476, 124) NL pseudopotentials 1.19 Mb ( 238, 328) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2488) G-vector shells 0.02 Mb ( 2405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 476, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 103.98731, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 3.64E-04, avg # of iterations = 4.3 total cpu time spent up to now is 19.8 secs total energy = -794.54313407 Ry Harris-Foulkes estimate = -794.74833970 Ry estimated scf accuracy < 0.31254056 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.5 total cpu time spent up to now is 28.0 secs total energy = -794.59159553 Ry Harris-Foulkes estimate = -794.74058860 Ry estimated scf accuracy < 0.28622551 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -794.66063488 Ry Harris-Foulkes estimate = -794.66552864 Ry estimated scf accuracy < 0.01161626 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.9 total cpu time spent up to now is 41.3 secs total energy = -794.66370859 Ry Harris-Foulkes estimate = -794.66407917 Ry estimated scf accuracy < 0.00100790 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-07, avg # of iterations = 6.4 total cpu time spent up to now is 49.3 secs total energy = -794.66391118 Ry Harris-Foulkes estimate = -794.66396110 Ry estimated scf accuracy < 0.00009441 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 2.1 total cpu time spent up to now is 56.2 secs total energy = -794.66394028 Ry Harris-Foulkes estimate = -794.66393953 Ry estimated scf accuracy < 0.00000302 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 2.4 total cpu time spent up to now is 63.0 secs total energy = -794.66394110 Ry Harris-Foulkes estimate = -794.66394100 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.6 total cpu time spent up to now is 69.7 secs total energy = -794.66394118 Ry Harris-Foulkes estimate = -794.66394119 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 76.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16601 PWs) bands (ev): -10.6495 -10.6495 -10.6382 -10.6382 -10.6279 -10.6279 -10.6171 -10.6171 -10.4632 -10.4632 -10.4182 -10.4182 -10.4117 -10.4117 -10.3985 -10.3985 -10.0026 -10.0026 -9.9663 -9.9663 -9.9661 -9.9661 -9.9402 -9.9402 -9.6404 -9.6404 -9.6018 -9.6018 -9.5940 -9.5940 -9.5587 -9.5587 -9.5424 -9.5424 -9.5340 -9.5340 -9.5331 -9.5331 -9.5118 -9.5118 -9.2947 -9.2947 -9.1501 -9.1501 -9.1148 -9.1148 -9.0708 -9.0708 -6.5685 -6.5685 -6.1269 -6.1269 -5.9381 -5.9381 -5.7291 -5.7291 -1.3169 -1.3169 -1.1037 -1.1037 -0.9689 -0.9689 -0.5399 -0.5399 0.6740 0.6740 1.0507 1.0507 1.1561 1.1561 1.2588 1.2588 1.4325 1.4325 1.7940 1.7940 2.0313 2.0313 2.1145 2.1145 2.3057 2.3057 2.3884 2.3884 2.5236 2.5236 2.9248 2.9248 3.0324 3.0324 3.2576 3.2576 3.3479 3.3479 3.4220 3.4220 3.5253 3.5253 3.6293 3.6293 3.9339 3.9339 4.2479 4.2479 5.8689 5.8689 5.9337 5.9337 6.5387 6.5387 6.6872 6.6872 7.8991 7.8991 8.3474 8.3474 8.5257 8.5257 8.7085 8.7085 8.8830 8.8830 9.3827 9.3829 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 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 0.3416 ( 16585 PWs) bands (ev): -10.6473 -10.6473 -10.6415 -10.6415 -10.6264 -10.6264 -10.6212 -10.6212 -10.4542 -10.4542 -10.4343 -10.4343 -10.4030 -10.4030 -10.3967 -10.3967 -9.9930 -9.9930 -9.9752 -9.9752 -9.9589 -9.9589 -9.9470 -9.9470 -9.6364 -9.6364 -9.6218 -9.6218 -9.5733 -9.5733 -9.5586 -9.5586 -9.5407 -9.5407 -9.5378 -9.5378 -9.5294 -9.5294 -9.5186 -9.5186 -9.2531 -9.2531 -9.1809 -9.1809 -9.1038 -9.1038 -9.0818 -9.0818 -6.5101 -6.5101 -6.3086 -6.3086 -5.8726 -5.8726 -5.7511 -5.7511 -1.3091 -1.3091 -1.0756 -1.0756 -0.5712 -0.5712 -0.3899 -0.3899 0.8566 0.8566 0.9358 0.9358 1.1174 1.1174 1.3920 1.3920 1.6017 1.6017 1.7627 1.7627 1.8744 1.8744 2.1340 2.1340 2.2844 2.2844 2.3677 2.3677 2.4574 2.4574 2.5784 2.5784 2.6603 2.6603 2.7659 2.7659 3.2150 3.2150 3.3065 3.3065 3.4376 3.4376 3.5013 3.5013 3.8022 3.8022 3.9985 3.9985 6.3367 6.3367 6.6559 6.6559 6.8531 6.8531 7.0515 7.0515 8.0898 8.0898 8.1931 8.1931 8.2484 8.2484 8.8961 8.8961 9.1426 9.1426 9.2450 9.2450 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 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 0.3436-0.1797 ( 16555 PWs) bands (ev): -10.6483 -10.6483 -10.6408 -10.6408 -10.6262 -10.6262 -10.6209 -10.6209 -10.4634 -10.4634 -10.4176 -10.4176 -10.4117 -10.4117 -10.3982 -10.3982 -9.9852 -9.9852 -9.9733 -9.9733 -9.9591 -9.9591 -9.9527 -9.9527 -9.6413 -9.6413 -9.5990 -9.5990 -9.5940 -9.5940 -9.5581 -9.5581 -9.5422 -9.5422 -9.5336 -9.5336 -9.5329 -9.5329 -9.5117 -9.5117 -9.2514 -9.2514 -9.1478 -9.1478 -9.1356 -9.1356 -9.0835 -9.0835 -6.5981 -6.5981 -6.0693 -6.0693 -5.9969 -5.9969 -5.8011 -5.8011 -1.2220 -1.2220 -1.0297 -1.0297 -0.9106 -0.9106 -0.2703 -0.2703 0.7903 0.7903 0.8415 0.8415 1.0600 1.0600 1.2878 1.2878 1.5963 1.5963 1.8612 1.8612 2.2069 2.2069 2.2693 2.2693 2.3490 2.3490 2.4726 2.4726 2.5562 2.5562 2.6767 2.6767 2.8788 2.8788 2.9428 2.9428 3.0074 3.0074 3.0615 3.0615 3.5027 3.5027 3.5807 3.5807 3.6610 3.6610 3.8983 3.8983 6.2036 6.2036 6.5213 6.5213 6.7408 6.7408 7.1830 7.1830 7.8423 7.8423 8.3956 8.3956 8.4934 8.4934 8.8047 8.8047 8.9813 8.9813 9.0740 9.0740 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 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 0.3436 0.1619 ( 16614 PWs) bands (ev): -10.6488 -10.6488 -10.6436 -10.6436 -10.6245 -10.6245 -10.6192 -10.6192 -10.4549 -10.4549 -10.4350 -10.4350 -10.4031 -10.4031 -10.3966 -10.3966 -9.9894 -9.9894 -9.9729 -9.9729 -9.9596 -9.9596 -9.9487 -9.9487 -9.6381 -9.6381 -9.6238 -9.6238 -9.5731 -9.5731 -9.5588 -9.5588 -9.5404 -9.5404 -9.5375 -9.5375 -9.5293 -9.5293 -9.5184 -9.5184 -9.2377 -9.2377 -9.1532 -9.1532 -9.1229 -9.1229 -9.1112 -9.1112 -6.4773 -6.4773 -6.2480 -6.2480 -5.8978 -5.8978 -5.8102 -5.8102 -1.3709 -1.3709 -1.1955 -1.1955 -0.6460 -0.6460 -0.4269 -0.4269 0.7258 0.7258 0.7440 0.7440 0.9414 0.9414 1.5114 1.5114 1.6454 1.6454 1.9332 1.9332 2.0459 2.0459 2.3234 2.3234 2.4174 2.4174 2.5366 2.5366 2.6481 2.6481 2.7001 2.7001 2.8771 2.8771 3.0199 3.0199 3.2054 3.2054 3.3722 3.3722 3.5089 3.5089 3.6124 3.6124 3.7403 3.7403 3.9379 3.9379 5.9627 5.9627 6.3941 6.3941 6.5917 6.5917 6.7312 6.7312 7.9014 7.9014 8.0755 8.0755 8.1442 8.1442 8.5665 8.5665 8.8012 8.8012 8.8476 8.8476 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 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 0.3436-0.5214 ( 16577 PWs) bands (ev): -10.6505 -10.6505 -10.6379 -10.6379 -10.6294 -10.6294 -10.6202 -10.6202 -10.4548 -10.4548 -10.4342 -10.4342 -10.4029 -10.4029 -10.3965 -10.3965 -9.9826 -9.9826 -9.9702 -9.9702 -9.9638 -9.9638 -9.9532 -9.9532 -9.6387 -9.6387 -9.6207 -9.6207 -9.5729 -9.5729 -9.5584 -9.5584 -9.5405 -9.5405 -9.5375 -9.5375 -9.5292 -9.5292 -9.5185 -9.5185 -9.2052 -9.2052 -9.1757 -9.1757 -9.1446 -9.1446 -9.0908 -9.0908 -6.5189 -6.5189 -6.2540 -6.2540 -5.9301 -5.9301 -5.7842 -5.7842 -1.2905 -1.2905 -1.1611 -1.1611 -0.5420 -0.5420 -0.2051 -0.2051 0.7209 0.7209 0.9196 0.9196 1.0864 1.0864 1.3953 1.3953 1.5257 1.5257 1.8233 1.8233 2.0100 2.0100 2.1219 2.1219 2.3647 2.3647 2.4436 2.4436 2.5224 2.5224 2.7634 2.7634 2.8002 2.8002 2.9598 2.9598 3.0586 3.0586 3.2318 3.2318 3.3610 3.3610 3.5399 3.5399 3.5993 3.5993 3.7792 3.7792 6.3473 6.3473 6.4933 6.4933 6.8584 6.8584 7.1525 7.1525 8.0379 8.0379 8.1288 8.1288 8.2387 8.2387 8.7860 8.7860 8.9512 8.9512 9.1311 9.1311 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 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 ( 16598 PWs) bands (ev): -10.6438 -10.6438 -10.6365 -10.6365 -10.6324 -10.6324 -10.6248 -10.6248 -10.4551 -10.4551 -10.4339 -10.4339 -10.4058 -10.4058 -10.3981 -10.3981 -9.9945 -9.9945 -9.9764 -9.9764 -9.9551 -9.9551 -9.9450 -9.9450 -9.6363 -9.6363 -9.6168 -9.6168 -9.5764 -9.5764 -9.5583 -9.5583 -9.5423 -9.5423 -9.5381 -9.5381 -9.5267 -9.5267 -9.5179 -9.5179 -9.2490 -9.2490 -9.1703 -9.1703 -9.1093 -9.1093 -9.0821 -9.0821 -6.5377 -6.5377 -6.3671 -6.3671 -5.7961 -5.7961 -5.7404 -5.7404 -1.2656 -1.2656 -1.1575 -1.1575 -0.7550 -0.7550 -0.5896 -0.5896 0.8521 0.8521 1.1068 1.1068 1.3028 1.3028 1.4180 1.4180 1.5687 1.5687 1.7886 1.7886 1.9544 1.9544 2.1432 2.1432 2.3745 2.3745 2.4865 2.4865 2.5919 2.5919 2.6951 2.6951 2.7977 2.7977 2.9931 2.9931 3.1231 3.1231 3.2252 3.2252 3.3639 3.3639 3.5976 3.5976 3.7446 3.7446 4.0596 4.0596 6.2689 6.2689 6.3607 6.3607 6.5189 6.5189 6.6018 6.6018 7.8424 7.8424 8.2351 8.2351 8.5681 8.5681 8.6215 8.6216 8.6475 8.6475 8.9973 8.9973 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 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 0.3416 ( 16578 PWs) bands (ev): -10.6439 -10.6439 -10.6376 -10.6376 -10.6332 -10.6332 -10.6265 -10.6265 -10.4546 -10.4546 -10.4269 -10.4269 -10.4082 -10.4082 -10.3998 -10.3998 -9.9876 -9.9876 -9.9775 -9.9775 -9.9594 -9.9594 -9.9446 -9.9446 -9.6439 -9.6439 -9.6022 -9.6022 -9.5792 -9.5792 -9.5623 -9.5623 -9.5403 -9.5403 -9.5382 -9.5382 -9.5324 -9.5324 -9.5148 -9.5148 -9.2165 -9.2165 -9.1703 -9.1703 -9.1162 -9.1162 -9.0960 -9.0960 -6.5009 -6.5009 -6.4080 -6.4080 -5.8480 -5.8480 -5.7888 -5.7888 -1.0945 -1.0945 -0.8403 -0.8403 -0.6826 -0.6826 -0.4724 -0.4724 1.0504 1.0504 1.1484 1.1484 1.2585 1.2585 1.4061 1.4061 1.5684 1.5684 1.7626 1.7626 1.8831 1.8831 1.9822 1.9822 2.1331 2.1331 2.2672 2.2672 2.3924 2.3924 2.5355 2.5355 2.6763 2.6763 2.8372 2.8372 2.9594 2.9594 3.1289 3.1289 3.2716 3.2716 3.4147 3.4147 3.7805 3.7805 3.9407 3.9407 6.3745 6.3745 6.5540 6.5540 6.8632 6.8632 7.0457 7.0457 8.2306 8.2306 8.4318 8.4318 8.6044 8.6044 8.8654 8.8654 9.0621 9.0621 9.1069 9.1069 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 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 0.3436-0.1797 ( 16598 PWs) bands (ev): -10.6499 -10.6499 -10.6433 -10.6433 -10.6275 -10.6275 -10.6198 -10.6198 -10.4550 -10.4550 -10.4339 -10.4339 -10.4056 -10.4056 -10.3981 -10.3981 -9.9821 -9.9821 -9.9727 -9.9727 -9.9607 -9.9607 -9.9517 -9.9517 -9.6356 -9.6356 -9.6165 -9.6165 -9.5756 -9.5756 -9.5583 -9.5583 -9.5422 -9.5422 -9.5380 -9.5380 -9.5265 -9.5265 -9.5177 -9.5177 -9.2187 -9.2187 -9.1670 -9.1670 -9.1169 -9.1169 -9.0910 -9.0910 -6.5557 -6.5557 -6.3560 -6.3560 -5.8442 -5.8442 -5.8072 -5.8072 -1.1611 -1.1611 -1.0204 -1.0204 -0.6884 -0.6884 -0.3536 -0.3536 1.0456 1.0456 1.1091 1.1091 1.3121 1.3121 1.4816 1.4816 1.5905 1.5905 1.7568 1.7568 1.9778 1.9778 2.0930 2.0930 2.2858 2.2858 2.3669 2.3669 2.5501 2.5501 2.6601 2.6601 2.7165 2.7165 2.7843 2.7843 2.9737 2.9737 3.1016 3.1016 3.2213 3.2213 3.3161 3.3161 3.5174 3.5174 3.8149 3.8149 6.4251 6.4251 6.6916 6.6916 6.7765 6.7765 6.8913 6.8913 8.0133 8.0133 8.4555 8.4555 8.5966 8.5966 8.8682 8.8682 8.9399 8.9400 9.0695 9.0695 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 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 0.3436 0.1619 ( 16587 PWs) bands (ev): -10.6499 -10.6499 -10.6425 -10.6425 -10.6267 -10.6267 -10.6210 -10.6210 -10.4554 -10.4554 -10.4272 -10.4272 -10.4083 -10.4083 -10.3999 -10.3999 -9.9836 -9.9836 -9.9718 -9.9718 -9.9601 -9.9601 -9.9519 -9.9519 -9.6450 -9.6450 -9.6029 -9.6029 -9.5793 -9.5793 -9.5624 -9.5624 -9.5403 -9.5403 -9.5380 -9.5380 -9.5321 -9.5321 -9.5149 -9.5149 -9.2058 -9.2058 -9.1533 -9.1533 -9.1312 -9.1312 -9.1124 -9.1124 -6.4613 -6.4613 -6.3545 -6.3545 -5.8873 -5.8873 -5.8390 -5.8390 -1.1917 -1.1917 -1.0003 -1.0003 -0.7352 -0.7352 -0.5446 -0.5446 0.9602 0.9602 1.0240 1.0240 1.1905 1.1905 1.5839 1.5839 1.7165 1.7165 1.8607 1.8607 2.0574 2.0574 2.1921 2.1921 2.2734 2.2734 2.3657 2.3657 2.4981 2.4981 2.5918 2.5918 2.7335 2.7335 2.9805 2.9805 3.0902 3.0902 3.2133 3.2133 3.4230 3.4230 3.5375 3.5375 3.5968 3.5968 3.7842 3.7842 6.1516 6.1516 6.3781 6.3781 6.6008 6.6008 6.8184 6.8184 7.8997 7.8997 8.0496 8.0496 8.2929 8.2929 8.6244 8.6244 8.9714 8.9714 9.0409 9.0409 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 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 0.3436-0.5214 ( 16590 PWs) bands (ev): -10.6511 -10.6511 -10.6422 -10.6422 -10.6277 -10.6277 -10.6211 -10.6211 -10.4550 -10.4550 -10.4273 -10.4273 -10.4081 -10.4081 -10.3999 -10.3999 -9.9791 -9.9791 -9.9730 -9.9730 -9.9619 -9.9619 -9.9524 -9.9524 -9.6442 -9.6442 -9.6025 -9.6025 -9.5787 -9.5787 -9.5623 -9.5623 -9.5402 -9.5402 -9.5381 -9.5381 -9.5321 -9.5321 -9.5149 -9.5149 -9.1858 -9.1858 -9.1597 -9.1597 -9.1419 -9.1419 -9.1048 -9.1048 -6.4956 -6.4956 -6.3708 -6.3708 -5.9032 -5.9032 -5.8337 -5.8337 -1.0747 -1.0747 -0.8979 -0.8979 -0.6511 -0.6511 -0.3553 -0.3553 1.0152 1.0152 1.1459 1.1459 1.2662 1.2662 1.3977 1.3977 1.5683 1.5683 1.7501 1.7501 1.9381 1.9381 2.1737 2.1737 2.2917 2.2917 2.3305 2.3305 2.4611 2.4611 2.6349 2.6349 2.7121 2.7121 2.7875 2.7875 2.9800 2.9800 3.0736 3.0736 3.2048 3.2048 3.2832 3.2832 3.5375 3.5375 3.6668 3.6668 6.3652 6.3652 6.5408 6.5408 6.9101 6.9101 7.1347 7.1347 8.2651 8.2651 8.4334 8.4334 8.5193 8.5193 8.6600 8.6600 9.1043 9.1045 9.1593 9.1593 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 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 5.0158 ev ! total energy = -794.66394119 Ry Harris-Foulkes estimate = -794.66394119 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.43876303 Ry hartree contribution = 218.91350678 Ry xc contribution = -286.02558247 Ry ewald contribution = -406.11310248 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InTeBr.save init_run : 2.40s CPU 2.55s WALL ( 1 calls) electrons : 69.15s CPU 69.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.92s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 58.54s CPU 58.99s WALL ( 10 calls) sum_band : 9.09s CPU 9.17s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.42s CPU 1.46s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 210 calls) cegterg : 56.41s CPU 56.81s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.02s WALL ( 100 calls) addusdens : 0.87s CPU 0.89s WALL ( 10 calls) Called by *egterg: h_psi : 35.66s CPU 36.04s WALL ( 433 calls) s_psi : 3.38s CPU 3.35s WALL ( 433 calls) g_psi : 0.06s CPU 0.06s WALL ( 323 calls) cdiaghg : 11.68s CPU 11.78s WALL ( 413 calls) cegterg:over : 2.69s CPU 2.66s WALL ( 323 calls) cegterg:upda : 1.73s CPU 1.73s WALL ( 323 calls) cegterg:last : 0.74s CPU 0.74s WALL ( 100 calls) cdiaghg:chol : 0.53s CPU 0.53s WALL ( 413 calls) cdiaghg:inve : 0.40s CPU 0.38s WALL ( 413 calls) cdiaghg:para : 0.78s CPU 0.82s WALL ( 826 calls) Called by h_psi: h_psi:vloc : 29.58s CPU 29.87s WALL ( 433 calls) h_psi:vnl : 6.00s CPU 6.09s WALL ( 433 calls) add_vuspsi : 3.03s CPU 3.08s WALL ( 433 calls) General routines calbec : 4.04s CPU 4.12s WALL ( 533 calls) fft : 0.32s CPU 0.29s WALL ( 304 calls) ffts : 0.03s CPU 0.05s WALL ( 80 calls) fftw : 33.57s CPU 33.99s WALL ( 159712 calls) interpolate : 0.16s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 22.34s CPU 22.45s WALL ( 160096 calls) PWSCF : 1m17.72s CPU 1m22.00s WALL This run was terminated on: 4:25:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=