Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:46 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 79 36 10 3947 1230 183 Max 80 37 11 3950 1250 187 Sum 5707 2635 745 284313 89193 13323 bravais-lattice index = 14 lattice parameter (alat) = 13.8301 a.u. unit-cell volume = 1870.4994 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 13.830064 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -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 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 284313 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 89193 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 336, 84) NL pseudopotentials 0.48 Mb ( 168, 186) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3948) G-vector shells 0.01 Mb ( 1149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 336, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.48 Mb ( 186, 2, 84) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 69.96202, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 11.5 secs total energy = -361.74693334 Ry Harris-Foulkes estimate = -362.48080695 Ry estimated scf accuracy < 0.91553522 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.2 secs total energy = -361.65437293 Ry Harris-Foulkes estimate = -363.31796751 Ry estimated scf accuracy < 4.62192081 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.5 secs total energy = -362.33717527 Ry Harris-Foulkes estimate = -362.34345019 Ry estimated scf accuracy < 0.01385859 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 10.0 total cpu time spent up to now is 30.8 secs total energy = -362.34104774 Ry Harris-Foulkes estimate = -362.34150452 Ry estimated scf accuracy < 0.00151972 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 6.2 total cpu time spent up to now is 36.9 secs total energy = -362.34126866 Ry Harris-Foulkes estimate = -362.34141609 Ry estimated scf accuracy < 0.00038813 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-07, avg # of iterations = 2.2 total cpu time spent up to now is 41.4 secs total energy = -362.34133737 Ry Harris-Foulkes estimate = -362.34133613 Ry estimated scf accuracy < 0.00000390 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 46.7 secs total energy = -362.34133894 Ry Harris-Foulkes estimate = -362.34133883 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.4 secs total energy = -362.34133907 Ry Harris-Foulkes estimate = -362.34133909 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 55.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -25.5934 -25.5934 -25.5922 -25.5922 -11.2940 -11.2940 -10.5531 -10.5531 -10.5042 -10.5042 -10.5042 -10.5042 -10.4306 -10.4306 -10.4306 -10.4306 -9.2645 -9.2645 -9.2510 -9.2510 -9.0000 -9.0000 -9.0000 -9.0000 -8.9852 -8.9852 -8.9852 -8.9852 -2.1950 -2.1950 -1.5748 -1.5748 -1.5748 -1.5748 -0.9110 -0.9110 -0.9110 -0.9110 -0.5883 -0.5883 -0.0685 -0.0685 -0.0342 -0.0342 -0.0342 -0.0342 1.8556 1.8556 1.8556 1.8556 2.0226 2.0226 2.0226 2.0226 2.1374 2.1374 2.2535 2.2535 2.3681 2.3681 2.7454 2.7454 2.7454 2.7454 2.8228 2.8228 3.1130 3.1130 3.1130 3.1130 5.3571 5.3571 5.3571 5.3571 7.4384 7.4384 7.5242 7.5242 8.4995 8.4995 9.1760 9.1760 9.1760 9.1761 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 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 0.3062 ( 11194 PWs) bands (ev): -25.5932 -25.5932 -25.5924 -25.5924 -11.2435 -11.2435 -10.6140 -10.6140 -10.5229 -10.5229 -10.5057 -10.5057 -10.4480 -10.4480 -10.4362 -10.4362 -9.2524 -9.2524 -9.2445 -9.2445 -8.9927 -8.9927 -8.9836 -8.9836 -8.9818 -8.9818 -8.9767 -8.9767 -1.9902 -1.9902 -1.6455 -1.6455 -1.6305 -1.6305 -0.9110 -0.9110 -0.8923 -0.8923 -0.5332 -0.5332 -0.1724 -0.1724 0.2220 0.2220 0.2330 0.2330 1.5677 1.5677 1.6254 1.6254 1.8022 1.8022 2.0862 2.0862 2.1848 2.1848 2.2171 2.2171 2.4327 2.4327 2.5995 2.5995 2.6713 2.6713 2.6849 2.6849 2.8565 2.8565 2.9502 2.9502 5.1410 5.1410 5.1635 5.1635 7.9917 7.9917 8.2077 8.2077 8.9340 8.9340 9.5862 9.5862 9.5921 9.5921 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 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 0.0000-0.6124 ( 11180 PWs) bands (ev): -25.5928 -25.5928 -25.5928 -25.5928 -11.1764 -11.1764 -10.7141 -10.7141 -10.5078 -10.5078 -10.5070 -10.5070 -10.4743 -10.4743 -10.4418 -10.4418 -9.2419 -9.2419 -9.2374 -9.2374 -8.9838 -8.9838 -8.9802 -8.9802 -8.9698 -8.9698 -8.9663 -8.9663 -1.7597 -1.7597 -1.6944 -1.6944 -1.6835 -1.6835 -0.8857 -0.8857 -0.8342 -0.8342 -0.4507 -0.4507 -0.3452 -0.3452 0.4990 0.4990 0.5347 0.5347 1.2226 1.2226 1.5292 1.5292 1.5325 1.5325 1.9844 1.9844 2.2549 2.2549 2.3299 2.3299 2.3556 2.3556 2.4446 2.4446 2.4737 2.4737 2.6655 2.6655 2.6796 2.6796 2.7556 2.7556 4.9770 4.9770 5.0137 5.0137 8.8158 8.8158 9.2485 9.2485 9.2497 9.2497 9.8957 9.8957 10.4713 10.4719 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 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 0.2887-0.1021 ( 11194 PWs) bands (ev): -25.5932 -25.5932 -25.5924 -25.5924 -11.2435 -11.2435 -10.6140 -10.6140 -10.5229 -10.5229 -10.5057 -10.5057 -10.4480 -10.4480 -10.4362 -10.4362 -9.2524 -9.2524 -9.2445 -9.2445 -8.9927 -8.9927 -8.9836 -8.9836 -8.9818 -8.9818 -8.9767 -8.9767 -1.9902 -1.9902 -1.6455 -1.6455 -1.6305 -1.6305 -0.9110 -0.9110 -0.8923 -0.8923 -0.5332 -0.5332 -0.1724 -0.1724 0.2220 0.2220 0.2330 0.2330 1.5677 1.5677 1.6254 1.6254 1.8022 1.8022 2.0862 2.0862 2.1848 2.1848 2.2171 2.2171 2.4327 2.4327 2.5995 2.5995 2.6713 2.6713 2.6849 2.6849 2.8565 2.8565 2.9502 2.9502 5.1410 5.1410 5.1635 5.1635 7.9917 7.9917 8.2077 8.2077 8.9340 8.9340 9.5862 9.5862 9.5921 9.5921 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 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 0.2887 0.2041 ( 11234 PWs) bands (ev): -25.5932 -25.5932 -25.5924 -25.5924 -11.2290 -11.2290 -10.5865 -10.5865 -10.5501 -10.5501 -10.5228 -10.5228 -10.4727 -10.4727 -10.4268 -10.4268 -9.2477 -9.2477 -9.2432 -9.2432 -8.9869 -8.9869 -8.9834 -8.9834 -8.9816 -8.9816 -8.9712 -8.9712 -1.9569 -1.9569 -1.7027 -1.7027 -1.5754 -1.5754 -0.9132 -0.9132 -0.8848 -0.8848 -0.5138 -0.5138 0.0734 0.0734 0.0749 0.0749 0.2626 0.2626 1.5253 1.5253 1.6880 1.6880 1.8285 1.8285 1.9283 1.9283 2.0164 2.0164 2.2035 2.2035 2.4256 2.4256 2.5051 2.5051 2.5621 2.5621 2.6934 2.6934 2.8806 2.8806 3.0451 3.0451 4.7374 4.7374 5.3478 5.3478 8.1706 8.1706 8.4534 8.4534 9.1174 9.1174 9.5571 9.5571 9.8826 9.8826 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 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 0.2887-0.7144 ( 11165 PWs) bands (ev): -25.5929 -25.5929 -25.5926 -25.5926 -11.1636 -11.1636 -10.6874 -10.6874 -10.5458 -10.5458 -10.5221 -10.5221 -10.4851 -10.4851 -10.4345 -10.4345 -9.2381 -9.2381 -9.2355 -9.2355 -8.9804 -8.9804 -8.9780 -8.9780 -8.9674 -8.9674 -8.9631 -8.9631 -1.8553 -1.8553 -1.6403 -1.6403 -1.6072 -1.6072 -0.9008 -0.9008 -0.8513 -0.8513 -0.4499 -0.4499 -0.0195 -0.0195 0.3765 0.3765 0.4868 0.4868 1.3056 1.3056 1.5422 1.5422 1.6673 1.6673 1.7475 1.7475 1.9508 1.9508 2.1966 2.1966 2.2849 2.2849 2.4023 2.4023 2.4766 2.4766 2.5519 2.5519 2.8571 2.8571 2.9306 2.9306 4.5660 4.5660 5.1587 5.1587 8.9910 8.9910 9.3960 9.3960 9.7502 9.7502 10.0629 10.0629 10.5491 10.5492 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 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 0.2887-0.4082 ( 11152 PWs) bands (ev): -25.5929 -25.5929 -25.5926 -25.5926 -11.1831 -11.1831 -10.6797 -10.6797 -10.5460 -10.5460 -10.5095 -10.5095 -10.4584 -10.4584 -10.4448 -10.4448 -9.2415 -9.2415 -9.2379 -9.2379 -8.9836 -8.9836 -8.9783 -8.9783 -8.9703 -8.9703 -8.9683 -8.9683 -1.7532 -1.7532 -1.7186 -1.7186 -1.6868 -1.6868 -0.9020 -0.9020 -0.8671 -0.8671 -0.4752 -0.4752 -0.0179 -0.0179 0.2028 0.2028 0.5377 0.5377 1.3554 1.3554 1.5787 1.5787 1.6731 1.6731 1.7862 1.7862 2.0210 2.0210 2.2711 2.2711 2.3687 2.3687 2.4524 2.4524 2.5781 2.5781 2.6166 2.6166 2.7298 2.7298 2.8911 2.8911 4.9092 4.9092 4.9839 4.9839 8.6730 8.6730 9.0827 9.0827 9.5156 9.5156 10.1159 10.1159 10.1776 10.1776 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 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 = 0.0000-0.5774 0.2041 ( 11180 PWs) bands (ev): -25.5928 -25.5928 -25.5928 -25.5928 -11.1764 -11.1764 -10.7141 -10.7141 -10.5078 -10.5078 -10.5070 -10.5070 -10.4743 -10.4743 -10.4418 -10.4418 -9.2419 -9.2419 -9.2374 -9.2374 -8.9838 -8.9838 -8.9802 -8.9802 -8.9698 -8.9698 -8.9663 -8.9663 -1.7597 -1.7597 -1.6944 -1.6944 -1.6836 -1.6836 -0.8857 -0.8857 -0.8342 -0.8342 -0.4507 -0.4507 -0.3452 -0.3452 0.4990 0.4990 0.5347 0.5347 1.2226 1.2226 1.5292 1.5292 1.5325 1.5325 1.9844 1.9844 2.2549 2.2549 2.3299 2.3299 2.3556 2.3556 2.4446 2.4446 2.4737 2.4737 2.6655 2.6655 2.6796 2.6796 2.7556 2.7556 4.9770 4.9770 5.0137 5.0137 8.8158 8.8158 9.2485 9.2485 9.2497 9.2497 9.8957 9.8957 10.4713 10.4722 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 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 = 0.0000-0.5774 0.5103 ( 11165 PWs) bands (ev): -25.5929 -25.5929 -25.5926 -25.5926 -11.1636 -11.1636 -10.6874 -10.6874 -10.5458 -10.5458 -10.5221 -10.5221 -10.4851 -10.4851 -10.4345 -10.4345 -9.2381 -9.2381 -9.2355 -9.2355 -8.9804 -8.9804 -8.9780 -8.9780 -8.9674 -8.9674 -8.9631 -8.9631 -1.8553 -1.8553 -1.6403 -1.6403 -1.6072 -1.6072 -0.9008 -0.9008 -0.8513 -0.8513 -0.4499 -0.4499 -0.0195 -0.0195 0.3765 0.3765 0.4868 0.4868 1.3056 1.3056 1.5422 1.5422 1.6673 1.6673 1.7475 1.7475 1.9508 1.9508 2.1966 2.1966 2.2849 2.2849 2.4023 2.4023 2.4766 2.4766 2.5519 2.5519 2.8571 2.8571 2.9306 2.9306 4.5660 4.5660 5.1587 5.1587 8.9910 8.9910 9.3960 9.3960 9.7502 9.7502 10.0629 10.0629 10.5491 10.5492 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 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 = 0.0000-0.5774-0.4082 ( 11094 PWs) bands (ev): -25.5929 -25.5929 -25.5926 -25.5926 -11.1515 -11.1515 -10.6285 -10.6285 -10.5828 -10.5828 -10.5408 -10.5408 -10.5296 -10.5296 -10.4230 -10.4230 -9.2365 -9.2365 -9.2314 -9.2314 -8.9820 -8.9820 -8.9732 -8.9732 -8.9635 -8.9635 -8.9581 -8.9581 -1.9784 -1.9784 -1.5766 -1.5766 -1.4734 -1.4734 -0.9279 -0.9279 -0.8119 -0.8119 -0.4106 -0.4106 0.1835 0.1835 0.2227 0.2227 0.5382 0.5382 1.2288 1.2288 1.5454 1.5454 1.7237 1.7237 1.8425 1.8425 1.8495 1.8495 1.9352 1.9352 2.1278 2.1278 2.2143 2.2143 2.5353 2.5353 2.5638 2.5638 3.0062 3.0062 3.0196 3.0196 4.1346 4.1346 5.3393 5.3393 9.3234 9.3234 9.6117 9.6117 9.6938 9.6938 10.3643 10.3643 10.7490 10.7501 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 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 = 0.2500-0.7217 0.1021 ( 11165 PWs) bands (ev): -25.5929 -25.5929 -25.5926 -25.5926 -11.1636 -11.1636 -10.6874 -10.6874 -10.5458 -10.5458 -10.5221 -10.5221 -10.4851 -10.4851 -10.4345 -10.4345 -9.2381 -9.2381 -9.2355 -9.2355 -8.9804 -8.9804 -8.9780 -8.9780 -8.9674 -8.9674 -8.9631 -8.9631 -1.8553 -1.8553 -1.6403 -1.6403 -1.6072 -1.6072 -0.9008 -0.9008 -0.8513 -0.8513 -0.4499 -0.4499 -0.0195 -0.0195 0.3765 0.3765 0.4868 0.4868 1.3056 1.3056 1.5422 1.5422 1.6673 1.6673 1.7475 1.7475 1.9508 1.9508 2.1966 2.1966 2.2849 2.2849 2.4023 2.4023 2.4766 2.4766 2.5519 2.5519 2.8571 2.8571 2.9306 2.9306 4.5660 4.5660 5.1587 5.1587 8.9910 8.9910 9.3960 9.3960 9.7502 9.7502 10.0628 10.0629 10.5492 10.5493 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 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 = 0.2500-0.7217 0.4082 ( 11152 PWs) bands (ev): -25.5929 -25.5929 -25.5926 -25.5926 -11.1831 -11.1831 -10.6797 -10.6797 -10.5460 -10.5460 -10.5095 -10.5095 -10.4584 -10.4584 -10.4448 -10.4448 -9.2415 -9.2415 -9.2379 -9.2379 -8.9836 -8.9836 -8.9783 -8.9783 -8.9703 -8.9703 -8.9683 -8.9683 -1.7532 -1.7532 -1.7186 -1.7186 -1.6868 -1.6868 -0.9020 -0.9020 -0.8671 -0.8671 -0.4752 -0.4752 -0.0179 -0.0179 0.2028 0.2028 0.5376 0.5376 1.3554 1.3554 1.5787 1.5787 1.6731 1.6731 1.7862 1.7862 2.0210 2.0210 2.2711 2.2711 2.3687 2.3687 2.4524 2.4524 2.5781 2.5781 2.6166 2.6166 2.7298 2.7298 2.8911 2.8911 4.9092 4.9092 4.9839 4.9839 8.6730 8.6730 9.0827 9.0827 9.5156 9.5156 10.1158 10.1159 10.1776 10.1776 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 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 = 0.2500-0.7217-0.2041 ( 11132 PWs) bands (ev): -25.5928 -25.5928 -25.5928 -25.5928 -11.1410 -11.1410 -10.7000 -10.7000 -10.5659 -10.5659 -10.5329 -10.5329 -10.4750 -10.4750 -10.4402 -10.4402 -9.2353 -9.2353 -9.2327 -9.2327 -8.9769 -8.9769 -8.9767 -8.9767 -8.9643 -8.9643 -8.9600 -8.9600 -1.8481 -1.8481 -1.7024 -1.7024 -1.4992 -1.4992 -0.8848 -0.8848 -0.8675 -0.8675 -0.4438 -0.4438 0.2855 0.2855 0.2938 0.2938 0.4010 0.4010 1.3392 1.3392 1.5497 1.5497 1.6492 1.6492 1.7040 1.7040 1.8198 1.8198 2.0146 2.0146 2.1407 2.1407 2.4168 2.4168 2.5084 2.5084 2.6654 2.6654 2.7093 2.7093 2.9866 2.9866 4.4966 4.4966 5.0744 5.0744 9.3506 9.3506 10.0766 10.0766 10.1172 10.1172 10.2130 10.2130 10.2601 10.2602 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 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 3.6683 ev ! total energy = -362.34133908 Ry Harris-Foulkes estimate = -362.34133908 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.27238457 Ry hartree contribution = 74.84726332 Ry xc contribution = -98.40254603 Ry ewald contribution = -248.51367180 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2PtBr6.save init_run : 1.99s CPU 2.18s WALL ( 1 calls) electrons : 47.29s CPU 49.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.50s WALL ( 1 calls) potinit : 0.05s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 39.55s CPU 40.02s WALL ( 9 calls) sum_band : 6.36s CPU 7.00s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.15s WALL ( 10 calls) newd : 1.13s CPU 1.78s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 247 calls) cegterg : 38.71s CPU 39.12s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.49s WALL ( 117 calls) addusdens : 0.70s CPU 1.26s WALL ( 9 calls) Called by *egterg: h_psi : 24.60s CPU 25.01s WALL ( 612 calls) s_psi : 0.91s CPU 0.94s WALL ( 612 calls) g_psi : 0.03s CPU 0.03s WALL ( 482 calls) cdiaghg : 10.80s CPU 10.90s WALL ( 599 calls) cegterg:over : 1.36s CPU 1.34s WALL ( 482 calls) cegterg:upda : 1.06s CPU 0.99s WALL ( 482 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 117 calls) cdiaghg:chol : 0.40s CPU 0.46s WALL ( 599 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 599 calls) cdiaghg:para : 0.60s CPU 0.66s WALL ( 1198 calls) Called by h_psi: h_psi:vloc : 22.28s CPU 22.65s WALL ( 612 calls) h_psi:vnl : 2.27s CPU 2.29s WALL ( 612 calls) add_vuspsi : 1.08s CPU 1.09s WALL ( 612 calls) General routines calbec : 1.61s CPU 1.62s WALL ( 729 calls) fft : 0.43s CPU 0.41s WALL ( 294 calls) ffts : 0.01s CPU 0.03s WALL ( 76 calls) fftw : 24.74s CPU 25.13s WALL ( 128008 calls) interpolate : 0.12s CPU 0.13s WALL ( 76 calls) Parallel routines fft_scatter : 15.72s CPU 16.10s WALL ( 128378 calls) PWSCF : 54.28s CPU 59.26s WALL This run was terminated on: 4:22:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=