Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:22 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 54 31 8 2904 1276 183 Max 55 32 9 2911 1299 191 Sum 3945 2299 637 209407 92623 13501 bravais-lattice index = 14 lattice parameter (alat) = 11.6521 a.u. unit-cell volume = 2125.8706 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.652050 celldm(2)= 1.124878 celldm(3)= 1.224132 celldm(4)= 0.218314 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.124878 0.000000 ) a(3) = ( 0.000000 0.267245 1.194605 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.888985 -0.198875 ) b(3) = ( 0.000000 0.000000 0.837097 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2790323), wk = 0.0555556 k( 3) = ( 0.0000000 0.2963283 -0.0662915), wk = 0.0555556 k( 4) = ( 0.0000000 0.2963283 0.2127408), wk = 0.0555556 k( 5) = ( 0.0000000 0.2963283 -0.3453239), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2790323), wk = 0.1111111 k( 8) = ( 0.2500000 0.2963283 -0.0662915), wk = 0.1111111 k( 9) = ( 0.2500000 0.2963283 0.2127408), wk = 0.1111111 k( 10) = ( 0.2500000 0.2963283 -0.3453239), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2790323), wk = 0.0555556 k( 13) = ( -0.5000000 0.2963283 -0.0662915), wk = 0.0555556 k( 14) = ( -0.5000000 0.2963283 0.2127408), wk = 0.0555556 k( 15) = ( -0.5000000 0.2963283 -0.3453239), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 209407 G-vectors FFT dimensions: ( 72, 75, 81) Smooth grid: 92623 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 348, 144) NL pseudopotentials 1.09 Mb ( 174, 412) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2909) G-vector shells 0.02 Mb ( 2909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 348, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.81 Mb ( 412, 2, 144) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 119.92453, renormalised to 120.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 36.2 secs total energy = -641.39834424 Ry Harris-Foulkes estimate = -644.58158014 Ry estimated scf accuracy < 4.21626251 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 4.3 total cpu time spent up to now is 63.4 secs total energy = -641.63186888 Ry Harris-Foulkes estimate = -645.49155920 Ry estimated scf accuracy < 8.99134837 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 4.4 total cpu time spent up to now is 85.1 secs total energy = -643.34670995 Ry Harris-Foulkes estimate = -643.45008940 Ry estimated scf accuracy < 0.24011901 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 6.3 total cpu time spent up to now is 113.8 secs total energy = -643.49168845 Ry Harris-Foulkes estimate = -643.51621635 Ry estimated scf accuracy < 0.06370799 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 3.8 total cpu time spent up to now is 131.1 secs total energy = -643.49690398 Ry Harris-Foulkes estimate = -643.50012062 Ry estimated scf accuracy < 0.00780280 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-06, avg # of iterations = 7.1 total cpu time spent up to now is 164.6 secs total energy = -643.50118151 Ry Harris-Foulkes estimate = -643.50202926 Ry estimated scf accuracy < 0.00241309 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 3.3 total cpu time spent up to now is 180.6 secs total energy = -643.50114529 Ry Harris-Foulkes estimate = -643.50137829 Ry estimated scf accuracy < 0.00053150 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 3.3 total cpu time spent up to now is 199.8 secs total energy = -643.50132765 Ry Harris-Foulkes estimate = -643.50134514 Ry estimated scf accuracy < 0.00005244 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 2.9 total cpu time spent up to now is 215.1 secs total energy = -643.50132782 Ry Harris-Foulkes estimate = -643.50133371 Ry estimated scf accuracy < 0.00001504 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.1 total cpu time spent up to now is 234.1 secs total energy = -643.50133235 Ry Harris-Foulkes estimate = -643.50133282 Ry estimated scf accuracy < 0.00000127 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.5 total cpu time spent up to now is 254.6 secs total energy = -643.50133260 Ry Harris-Foulkes estimate = -643.50133263 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 282.3 secs total energy = -643.50133265 Ry Harris-Foulkes estimate = -643.50133266 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 3.9 total cpu time spent up to now is 299.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11599 PWs) bands (ev): -25.0916 -25.0916 -25.0859 -25.0859 -24.6526 -24.6526 -24.6441 -24.6441 -19.9514 -19.9514 -19.9418 -19.9418 -18.1232 -18.1232 -18.1105 -18.1105 -16.5022 -16.5022 -16.4977 -16.4977 -16.1818 -16.1818 -16.1614 -16.1614 -15.5927 -15.5927 -15.5743 -15.5743 -8.8089 -8.8089 -8.7952 -8.7952 -8.5790 -8.5790 -8.5582 -8.5582 -8.5366 -8.5366 -8.5103 -8.5103 -8.4086 -8.4086 -8.3754 -8.3754 -8.1982 -8.1982 -8.1461 -8.1461 -8.1422 -8.1422 -8.0824 -8.0824 -7.7255 -7.7255 -7.6733 -7.6733 -5.3374 -5.3374 -5.2468 -5.2468 -3.9249 -3.9249 -3.8621 -3.8621 -3.0356 -3.0356 -2.9208 -2.9208 -2.9077 -2.9077 -2.8984 -2.8984 -2.2123 -2.2123 -2.0594 -2.0594 -2.0556 -2.0556 -1.7462 -1.7462 -1.0087 -1.0087 -0.8283 -0.8283 -0.3634 -0.3634 -0.2368 -0.2368 -0.0570 -0.0570 -0.0347 -0.0347 0.5997 0.5997 0.6746 0.6746 0.6764 0.6764 0.8680 0.8680 1.1758 1.1758 1.2782 1.2782 1.3045 1.3045 1.4592 1.4592 1.7611 1.7611 1.7732 1.7732 2.0188 2.0188 2.0204 2.0204 3.2439 3.2439 3.5361 3.5361 7.2804 7.2804 7.6369 7.6369 8.4850 8.4850 9.1744 9.1744 9.2092 9.2092 9.2379 9.2379 9.2497 9.2497 10.1362 10.1362 10.4443 10.4443 10.6268 10.6268 10.6615 10.6615 10.7994 10.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2790 ( 11557 PWs) bands (ev): -25.0915 -25.0915 -25.0858 -25.0858 -24.6525 -24.6525 -24.6440 -24.6440 -19.9528 -19.9528 -19.9437 -19.9437 -18.1202 -18.1202 -18.1136 -18.1136 -16.4973 -16.4973 -16.4934 -16.4934 -16.1789 -16.1789 -16.1641 -16.1641 -15.5921 -15.5921 -15.5750 -15.5750 -8.8077 -8.8077 -8.7946 -8.7946 -8.5796 -8.5796 -8.5548 -8.5548 -8.5362 -8.5362 -8.5138 -8.5138 -8.4199 -8.4199 -8.3955 -8.3955 -8.2084 -8.2084 -8.1779 -8.1779 -8.1358 -8.1358 -8.0988 -8.0988 -7.7081 -7.7081 -7.6686 -7.6686 -5.3134 -5.3134 -5.2170 -5.2170 -3.9551 -3.9551 -3.8094 -3.8094 -2.9733 -2.9733 -2.9088 -2.9088 -2.8985 -2.8985 -2.8801 -2.8801 -2.1776 -2.1776 -2.0982 -2.0982 -2.0896 -2.0896 -1.7155 -1.7155 -0.9687 -0.9687 -0.8719 -0.8719 -0.3401 -0.3401 -0.2411 -0.2411 -0.1460 -0.1460 -0.0781 -0.0781 0.5624 0.5624 0.6908 0.6908 0.7041 0.7041 0.7932 0.7932 1.1959 1.1959 1.2281 1.2281 1.4142 1.4142 1.4180 1.4180 1.7420 1.7420 1.7752 1.7752 1.9191 1.9191 2.1054 2.1054 3.3048 3.3048 3.4898 3.4898 7.4031 7.4031 7.5953 7.5953 8.4618 8.4618 8.9933 8.9933 9.1886 9.1886 9.3243 9.3243 9.4713 9.4713 9.9223 9.9223 10.3686 10.3686 10.5417 10.5417 10.8914 10.8914 10.9128 10.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2963-0.0663 ( 11560 PWs) bands (ev): -25.0903 -25.0903 -25.0869 -25.0869 -24.6527 -24.6527 -24.6442 -24.6442 -19.9499 -19.9499 -19.9432 -19.9432 -18.1230 -18.1230 -18.1115 -18.1115 -16.5029 -16.5029 -16.4972 -16.4972 -16.1751 -16.1751 -16.1631 -16.1631 -15.5963 -15.5963 -15.5773 -15.5773 -8.8112 -8.8112 -8.7916 -8.7916 -8.6143 -8.6143 -8.5584 -8.5584 -8.5331 -8.5331 -8.5230 -8.5230 -8.4470 -8.4470 -8.3977 -8.3977 -8.2470 -8.2470 -8.1918 -8.1918 -8.1324 -8.1324 -8.0808 -8.0808 -7.5492 -7.5492 -7.5004 -7.5004 -5.4106 -5.4106 -5.3629 -5.3629 -3.8747 -3.8747 -3.8457 -3.8457 -3.0765 -3.0765 -2.9593 -2.9593 -2.9246 -2.9246 -2.9162 -2.9162 -2.1919 -2.1919 -2.0331 -2.0331 -2.0311 -2.0311 -1.7332 -1.7332 -1.0878 -1.0878 -1.0058 -1.0058 -0.3577 -0.3577 -0.2466 -0.2466 -0.0511 -0.0511 -0.0367 -0.0367 0.6463 0.6463 0.6815 0.6815 0.7158 0.7158 0.8394 0.8394 1.1422 1.1422 1.4199 1.4199 1.4261 1.4261 1.4623 1.4623 1.7033 1.7033 1.7541 1.7541 2.0195 2.0195 2.0319 2.0319 3.3293 3.3293 3.5805 3.5805 7.5140 7.5140 7.6935 7.6935 8.5390 8.5390 8.6290 8.6290 9.0353 9.0353 9.2281 9.2281 9.5637 9.5637 10.1248 10.1248 10.4876 10.4876 10.5964 10.5964 10.8904 10.8904 10.9178 10.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2963 0.2127 ( 11571 PWs) bands (ev): -25.0903 -25.0903 -25.0869 -25.0869 -24.6525 -24.6525 -24.6442 -24.6442 -19.9548 -19.9548 -19.9415 -19.9415 -18.1212 -18.1212 -18.1137 -18.1137 -16.4967 -16.4967 -16.4940 -16.4940 -16.1735 -16.1735 -16.1644 -16.1644 -15.5952 -15.5952 -15.5787 -15.5787 -8.8124 -8.8124 -8.7909 -8.7909 -8.6238 -8.6238 -8.5582 -8.5582 -8.5344 -8.5344 -8.5243 -8.5243 -8.4588 -8.4588 -8.3997 -8.3997 -8.2571 -8.2571 -8.2113 -8.2113 -8.1350 -8.1350 -8.0905 -8.0905 -7.5570 -7.5570 -7.4846 -7.4846 -5.4024 -5.4024 -5.3185 -5.3185 -3.9524 -3.9524 -3.7387 -3.7387 -3.0192 -3.0192 -2.9441 -2.9441 -2.9232 -2.9232 -2.8951 -2.8951 -2.1533 -2.1533 -2.0721 -2.0721 -2.0644 -2.0644 -1.6930 -1.6930 -1.1469 -1.1469 -0.9726 -0.9726 -0.3426 -0.3426 -0.2409 -0.2409 -0.1424 -0.1424 -0.0579 -0.0579 0.6060 0.6060 0.6840 0.6840 0.7465 0.7465 0.7844 0.7844 1.1968 1.1968 1.3546 1.3546 1.3780 1.3780 1.5346 1.5346 1.6832 1.6832 1.7443 1.7443 1.9643 1.9643 2.0839 2.0839 3.3949 3.3949 3.5455 3.5455 7.4563 7.4563 7.6539 7.6539 8.5573 8.5573 8.6555 8.6555 9.1320 9.1320 9.3253 9.3253 9.7111 9.7111 9.9878 9.9878 10.3682 10.3682 10.5677 10.5677 10.9866 10.9868 11.0023 11.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2963-0.3453 ( 11570 PWs) bands (ev): -25.0903 -25.0903 -25.0869 -25.0869 -24.6526 -24.6526 -24.6441 -24.6441 -19.9534 -19.9534 -19.9430 -19.9430 -18.1203 -18.1203 -18.1145 -18.1145 -16.4975 -16.4975 -16.4933 -16.4933 -16.1727 -16.1727 -16.1652 -16.1652 -15.5958 -15.5958 -15.5781 -15.5781 -8.8091 -8.8091 -8.7915 -8.7915 -8.6033 -8.6033 -8.5745 -8.5745 -8.5342 -8.5342 -8.5253 -8.5253 -8.4739 -8.4739 -8.3890 -8.3890 -8.2661 -8.2661 -8.2033 -8.2033 -8.1373 -8.1373 -8.0920 -8.0920 -7.5561 -7.5561 -7.4830 -7.4830 -5.3847 -5.3847 -5.3359 -5.3359 -3.9442 -3.9442 -3.7499 -3.7499 -3.0146 -3.0146 -2.9454 -2.9454 -2.9217 -2.9217 -2.8962 -2.8962 -2.1553 -2.1553 -2.0747 -2.0747 -2.0651 -2.0651 -1.6949 -1.6949 -1.1012 -1.1012 -1.0066 -1.0066 -0.3380 -0.3380 -0.2572 -0.2572 -0.1324 -0.1324 -0.0644 -0.0644 0.6079 0.6079 0.6971 0.6971 0.7436 0.7436 0.7779 0.7779 1.1989 1.1989 1.3369 1.3369 1.3806 1.3806 1.5473 1.5473 1.6750 1.6750 1.7511 1.7511 1.9619 1.9619 2.0863 2.0863 3.4005 3.4005 3.5333 3.5333 7.5503 7.5503 7.6803 7.6803 8.5486 8.5486 8.6407 8.6407 9.0256 9.0256 9.3451 9.3451 9.5548 9.5548 9.9800 9.9800 10.4804 10.4804 10.6080 10.6080 10.8385 10.8386 10.9779 10.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11571 PWs) bands (ev): -25.0905 -25.0905 -25.0865 -25.0865 -24.6512 -24.6512 -24.6452 -24.6452 -19.9514 -19.9514 -19.9447 -19.9447 -18.1204 -18.1204 -18.1114 -18.1114 -16.5012 -16.5012 -16.4979 -16.4979 -16.1782 -16.1782 -16.1643 -16.1643 -15.5942 -15.5942 -15.5809 -15.5809 -8.8056 -8.8056 -8.7896 -8.7896 -8.5861 -8.5861 -8.5580 -8.5580 -8.5337 -8.5337 -8.5153 -8.5153 -8.4162 -8.4162 -8.3912 -8.3912 -8.2356 -8.2356 -8.1896 -8.1896 -8.1384 -8.1384 -8.1193 -8.1193 -7.5781 -7.5781 -7.5537 -7.5537 -5.3752 -5.3752 -5.3142 -5.3142 -3.8783 -3.8783 -3.8330 -3.8330 -3.0439 -3.0439 -2.9726 -2.9726 -2.9461 -2.9461 -2.9244 -2.9244 -2.2156 -2.2156 -2.1161 -2.1161 -1.9525 -1.9525 -1.7416 -1.7416 -0.9796 -0.9796 -0.8613 -0.8613 -0.3465 -0.3465 -0.2428 -0.2428 -0.1011 -0.1011 -0.0502 -0.0502 0.5470 0.5470 0.5902 0.5902 0.7147 0.7147 0.8535 0.8535 1.2083 1.2083 1.3209 1.3209 1.3491 1.3491 1.4260 1.4260 1.6999 1.6999 1.7042 1.7042 1.9939 1.9939 1.9976 1.9976 3.3276 3.3276 3.5348 3.5348 7.4059 7.4059 7.6461 7.6461 8.4849 8.4849 8.8432 8.8432 9.2468 9.2468 9.2717 9.2717 9.5921 9.5921 10.2660 10.2660 10.5582 10.5582 10.7667 10.7667 10.9217 10.9217 10.9674 10.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2790 ( 11564 PWs) bands (ev): -25.0904 -25.0904 -25.0864 -25.0864 -24.6512 -24.6512 -24.6451 -24.6451 -19.9528 -19.9528 -19.9465 -19.9465 -18.1183 -18.1183 -18.1137 -18.1137 -16.4964 -16.4964 -16.4937 -16.4937 -16.1762 -16.1762 -16.1660 -16.1660 -15.5936 -15.5936 -15.5816 -15.5816 -8.8046 -8.8046 -8.7875 -8.7875 -8.5830 -8.5830 -8.5585 -8.5585 -8.5321 -8.5321 -8.5178 -8.5178 -8.4427 -8.4427 -8.4016 -8.4016 -8.2526 -8.2526 -8.1957 -8.1957 -8.1534 -8.1534 -8.1200 -8.1200 -7.5704 -7.5704 -7.5521 -7.5521 -5.3499 -5.3499 -5.2850 -5.2850 -3.9002 -3.9002 -3.7902 -3.7902 -2.9937 -2.9937 -2.9580 -2.9580 -2.9377 -2.9377 -2.8993 -2.8993 -2.1792 -2.1792 -2.1221 -2.1221 -1.9976 -1.9976 -1.7302 -1.7302 -0.9570 -0.9570 -0.8922 -0.8922 -0.3469 -0.3469 -0.2670 -0.2670 -0.1541 -0.1541 -0.0729 -0.0729 0.5226 0.5226 0.6170 0.6170 0.7317 0.7317 0.8070 0.8070 1.2335 1.2335 1.2671 1.2671 1.3622 1.3622 1.4289 1.4289 1.6880 1.6880 1.7039 1.7039 1.9181 1.9181 2.0511 2.0511 3.3772 3.3772 3.5041 3.5041 7.4854 7.4854 7.6153 7.6153 8.4648 8.4648 8.9008 8.9008 9.1924 9.1924 9.3132 9.3132 9.6778 9.6778 10.1403 10.1403 10.5008 10.5008 10.7090 10.7090 10.9684 10.9684 11.1041 11.1041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2963-0.0663 ( 11571 PWs) bands (ev): -25.0896 -25.0896 -25.0872 -25.0872 -24.6513 -24.6513 -24.6453 -24.6453 -19.9500 -19.9500 -19.9453 -19.9453 -18.1213 -18.1213 -18.1132 -18.1132 -16.5016 -16.5016 -16.4975 -16.4975 -16.1744 -16.1744 -16.1664 -16.1664 -15.5953 -15.5953 -15.5820 -15.5820 -8.8066 -8.8066 -8.7853 -8.7853 -8.5948 -8.5948 -8.5541 -8.5541 -8.5292 -8.5292 -8.5135 -8.5135 -8.4203 -8.4203 -8.3865 -8.3865 -8.2247 -8.2247 -8.1806 -8.1806 -8.1411 -8.1411 -8.1090 -8.1090 -7.5851 -7.5851 -7.5484 -7.5484 -5.3757 -5.3757 -5.3406 -5.3406 -3.8502 -3.8502 -3.8327 -3.8327 -3.0526 -3.0526 -2.9594 -2.9594 -2.9325 -2.9325 -2.9244 -2.9244 -2.2251 -2.2251 -2.1149 -2.1149 -1.9567 -1.9567 -1.7372 -1.7372 -1.0628 -1.0628 -1.0060 -1.0060 -0.3544 -0.3544 -0.2464 -0.2464 -0.1017 -0.1017 -0.0575 -0.0575 0.5934 0.5934 0.6434 0.6434 0.7167 0.7167 0.8343 0.8343 1.1684 1.1684 1.3648 1.3648 1.4469 1.4469 1.4743 1.4743 1.6509 1.6509 1.6812 1.6812 1.9918 1.9918 2.0015 2.0015 3.3716 3.3716 3.5441 3.5441 7.6104 7.6104 7.7249 7.7249 8.5600 8.5600 8.8456 8.8456 9.0909 9.0909 9.2009 9.2009 9.7641 9.7641 10.3819 10.3819 10.5379 10.5379 10.6626 10.6626 10.8761 10.8761 11.0181 11.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2963 0.2127 ( 11554 PWs) bands (ev): -25.0895 -25.0895 -25.0871 -25.0871 -24.6512 -24.6512 -24.6453 -24.6453 -19.9539 -19.9539 -19.9445 -19.9445 -18.1200 -18.1200 -18.1147 -18.1147 -16.4959 -16.4959 -16.4940 -16.4940 -16.1734 -16.1734 -16.1672 -16.1672 -15.5945 -15.5945 -15.5828 -15.5828 -8.8074 -8.8074 -8.7846 -8.7846 -8.6036 -8.6036 -8.5531 -8.5531 -8.5299 -8.5299 -8.5128 -8.5128 -8.4281 -8.4281 -8.3943 -8.3943 -8.2437 -8.2437 -8.1980 -8.1980 -8.1481 -8.1481 -8.1145 -8.1145 -7.5870 -7.5870 -7.5343 -7.5343 -5.3632 -5.3632 -5.3008 -5.3008 -3.9031 -3.9031 -3.7522 -3.7522 -3.0104 -3.0104 -2.9514 -2.9514 -2.9241 -2.9241 -2.8885 -2.8885 -2.1896 -2.1896 -2.1194 -2.1194 -2.0053 -2.0053 -1.7248 -1.7248 -1.1042 -1.1042 -0.9742 -0.9742 -0.3715 -0.3715 -0.2742 -0.2742 -0.1388 -0.1388 -0.0692 -0.0692 0.5763 0.5763 0.6673 0.6673 0.7203 0.7203 0.7918 0.7918 1.1953 1.1953 1.3254 1.3254 1.3947 1.3947 1.5108 1.5108 1.6462 1.6462 1.6871 1.6871 1.9392 1.9392 2.0339 2.0339 3.4193 3.4193 3.5208 3.5208 7.5710 7.5710 7.6874 7.6874 8.5935 8.5935 8.8336 8.8336 9.1026 9.1026 9.3103 9.3103 9.8675 9.8675 10.2279 10.2279 10.5210 10.5210 10.7344 10.7344 10.9143 10.9144 11.1247 11.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2963-0.3453 ( 11550 PWs) bands (ev): -25.0895 -25.0895 -25.0871 -25.0871 -24.6512 -24.6512 -24.6452 -24.6452 -19.9529 -19.9529 -19.9455 -19.9455 -18.1194 -18.1194 -18.1153 -18.1153 -16.4965 -16.4965 -16.4935 -16.4935 -16.1728 -16.1728 -16.1677 -16.1677 -15.5948 -15.5948 -15.5825 -15.5825 -8.8054 -8.8054 -8.7847 -8.7847 -8.5910 -8.5910 -8.5596 -8.5596 -8.5307 -8.5307 -8.5139 -8.5139 -8.4442 -8.4442 -8.3866 -8.3866 -8.2486 -8.2486 -8.1931 -8.1931 -8.1442 -8.1442 -8.1159 -8.1159 -7.5873 -7.5873 -7.5352 -7.5352 -5.3499 -5.3499 -5.3125 -5.3125 -3.8986 -3.8986 -3.7604 -3.7604 -3.0004 -3.0004 -2.9536 -2.9536 -2.9289 -2.9289 -2.8885 -2.8885 -2.1881 -2.1881 -2.1272 -2.1272 -1.9958 -1.9958 -1.7280 -1.7280 -1.0771 -1.0771 -1.0004 -1.0004 -0.3637 -0.3637 -0.2736 -0.2736 -0.1515 -0.1515 -0.0690 -0.0690 0.5755 0.5755 0.6627 0.6627 0.7340 0.7340 0.7924 0.7924 1.1950 1.1950 1.3274 1.3274 1.3811 1.3811 1.5190 1.5190 1.6438 1.6438 1.6863 1.6863 1.9368 1.9368 2.0371 2.0371 3.4197 3.4197 3.5176 3.5176 7.6189 7.6189 7.7093 7.7093 8.5681 8.5681 8.8712 8.8712 9.1048 9.1048 9.2428 9.2428 9.8218 9.8218 10.2580 10.2580 10.5525 10.5525 10.6482 10.6482 10.8873 10.8873 11.0005 11.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11586 PWs) bands (ev): -25.0882 -25.0882 -25.0882 -25.0882 -24.6481 -24.6481 -24.6481 -24.6481 -19.9495 -19.9495 -19.9495 -19.9495 -18.1150 -18.1150 -18.1150 -18.1150 -16.4991 -16.4991 -16.4991 -16.4991 -16.1710 -16.1710 -16.1710 -16.1710 -15.5915 -15.5915 -15.5915 -15.5915 -8.7949 -8.7949 -8.7949 -8.7949 -8.5889 -8.5889 -8.5889 -8.5889 -8.5209 -8.5209 -8.5209 -8.5209 -8.4205 -8.4205 -8.4205 -8.4205 -8.2308 -8.2308 -8.2308 -8.2308 -8.1181 -8.1181 -8.1181 -8.1181 -7.4649 -7.4649 -7.4649 -7.4649 -5.3982 -5.3982 -5.3982 -5.3982 -3.8158 -3.8158 -3.8158 -3.8158 -3.0472 -3.0472 -3.0472 -3.0472 -2.9551 -2.9551 -2.9551 -2.9551 -2.1870 -2.1870 -2.1870 -2.1870 -1.8070 -1.8070 -1.8070 -1.8070 -0.9214 -0.9214 -0.9214 -0.9214 -0.3065 -0.3065 -0.3065 -0.3065 -0.0911 -0.0911 -0.0911 -0.0911 0.5052 0.5052 0.5052 0.5052 0.7933 0.7933 0.7933 0.7933 1.3061 1.3061 1.3061 1.3061 1.3868 1.3868 1.3868 1.3868 1.6408 1.6408 1.6408 1.6408 1.9740 1.9740 1.9740 1.9740 3.4712 3.4712 3.4712 3.4712 7.5901 7.5901 7.5901 7.5901 8.5808 8.5808 8.5808 8.5808 9.2724 9.2724 9.2724 9.2724 10.0156 10.0156 10.0156 10.0156 10.9713 10.9713 10.9713 10.9713 11.2278 11.2278 11.2278 11.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2790 ( 11570 PWs) bands (ev): -25.0882 -25.0882 -25.0882 -25.0882 -24.6480 -24.6480 -24.6480 -24.6480 -19.9511 -19.9511 -19.9511 -19.9511 -18.1151 -18.1151 -18.1151 -18.1151 -16.4947 -16.4947 -16.4947 -16.4947 -16.1708 -16.1708 -16.1708 -16.1708 -15.5915 -15.5915 -15.5915 -15.5915 -8.7933 -8.7933 -8.7927 -8.7927 -8.5915 -8.5915 -8.5870 -8.5870 -8.5226 -8.5226 -8.5204 -8.5204 -8.4376 -8.4376 -8.4339 -8.4339 -8.2535 -8.2535 -8.2354 -8.2354 -8.1302 -8.1302 -8.1179 -8.1179 -7.4630 -7.4630 -7.4624 -7.4624 -5.3707 -5.3707 -5.3705 -5.3705 -3.8069 -3.8069 -3.8066 -3.8066 -3.0209 -3.0209 -3.0199 -3.0199 -2.9351 -2.9351 -2.9337 -2.9337 -2.1621 -2.1621 -2.1618 -2.1618 -1.8320 -1.8320 -1.8318 -1.8318 -0.9287 -0.9287 -0.9287 -0.9287 -0.3374 -0.3374 -0.3366 -0.3366 -0.1033 -0.1033 -0.1022 -0.1022 0.5165 0.5165 0.5166 0.5166 0.7851 0.7851 0.7855 0.7855 1.2823 1.2823 1.2824 1.2824 1.3820 1.3820 1.3822 1.3822 1.6381 1.6381 1.6385 1.6385 1.9593 1.9593 1.9593 1.9593 3.4819 3.4819 3.4820 3.4820 7.5972 7.5972 7.5975 7.5975 8.5914 8.5914 8.5918 8.5918 9.2981 9.2981 9.2982 9.2982 10.0951 10.0951 10.0958 10.0958 10.8662 10.8662 10.8666 10.8667 11.1812 11.1812 11.1851 11.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2963-0.0663 ( 11582 PWs) bands (ev): -25.0881 -25.0881 -25.0881 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9.2765 9.2769 9.2769 10.1236 10.1236 10.1264 10.1264 10.7159 10.7159 10.7170 10.7170 11.1933 11.1934 11.1941 11.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2963 0.2127 ( 11552 PWs) bands (ev): -25.0881 -25.0881 -25.0881 -25.0881 -24.6481 -24.6481 -24.6481 -24.6481 -19.9502 -19.9502 -19.9502 -19.9502 -18.1173 -18.1173 -18.1173 -18.1173 -16.4946 -16.4946 -16.4945 -16.4945 -16.1718 -16.1718 -16.1718 -16.1718 -15.5903 -15.5903 -15.5903 -15.5903 -8.7967 -8.7967 -8.7846 -8.7846 -8.5792 -8.5792 -8.5506 -8.5506 -8.5159 -8.5159 -8.5151 -8.5151 -8.4122 -8.4122 -8.3994 -8.3994 -8.2058 -8.2058 -8.1891 -8.1891 -8.1378 -8.1378 -8.1230 -8.1230 -7.6176 -7.6176 -7.6164 -7.6164 -5.3012 -5.3012 -5.3010 -5.3010 -3.8080 -3.8080 -3.8079 -3.8079 -2.9777 -2.9777 -2.9777 -2.9777 -2.9124 -2.9124 -2.9119 -2.9119 -2.1897 -2.1897 -2.1891 -2.1891 -1.8534 -1.8534 -1.8534 -1.8534 -1.0183 -1.0183 -1.0179 -1.0179 -0.3694 -0.3694 -0.3684 -0.3684 -0.1012 -0.1012 -0.0992 -0.0992 0.5834 0.5834 0.5835 0.5835 0.7645 0.7645 0.7645 0.7645 1.2463 1.2463 1.2467 1.2467 1.4490 1.4490 1.4490 1.4490 1.6203 1.6203 1.6213 1.6213 1.9541 1.9541 1.9545 1.9545 3.4672 3.4672 3.4680 3.4680 7.6985 7.6985 7.6991 7.6991 8.7699 8.7699 8.7704 8.7704 9.2478 9.2478 9.2483 9.2483 10.1550 10.1550 10.1589 10.1589 10.9009 10.9009 10.9030 10.9030 11.2184 11.2188 11.2256 11.2260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2963-0.3453 ( 11570 PWs) bands (ev): -25.0881 -25.0881 -25.0881 -25.0881 -24.6481 -24.6481 -24.6481 -24.6481 -19.9503 -19.9503 -19.9503 -19.9503 -18.1173 -18.1173 -18.1173 -18.1173 -16.4946 -16.4946 -16.4946 -16.4946 -16.1717 -16.1717 -16.1717 -16.1717 -15.5904 -15.5904 -15.5904 -15.5904 -8.7955 -8.7955 -8.7851 -8.7851 -8.5748 -8.5748 -8.5531 -8.5531 -8.5163 -8.5163 -8.5158 -8.5158 -8.4159 -8.4159 -8.3999 -8.3999 -8.2074 -8.2074 -8.1919 -8.1919 -8.1281 -8.1281 -8.1217 -8.1217 -7.6223 -7.6223 -7.6175 -7.6175 -5.2997 -5.2997 -5.2994 -5.2994 -3.8107 -3.8107 -3.8106 -3.8106 -2.9704 -2.9704 -2.9695 -2.9695 -2.9183 -2.9183 -2.9170 -2.9170 -2.1893 -2.1893 -2.1889 -2.1889 -1.8518 -1.8518 -1.8506 -1.8506 -1.0234 -1.0234 -1.0226 -1.0226 -0.3608 -0.3608 -0.3599 -0.3599 -0.1091 -0.1091 -0.1088 -0.1088 0.5814 0.5814 0.5816 0.5816 0.7717 0.7717 0.7727 0.7727 1.2456 1.2456 1.2462 1.2462 1.4509 1.4509 1.4513 1.4513 1.6136 1.6136 1.6137 1.6137 1.9552 1.9552 1.9555 1.9555 3.4673 3.4673 3.4683 3.4683 7.7087 7.7087 7.7099 7.7099 8.7601 8.7601 8.7606 8.7606 9.2847 9.2847 9.2862 9.2862 10.2450 10.2450 10.2497 10.2497 10.7113 10.7113 10.7117 10.7117 11.1176 11.1176 11.1194 11.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7083 ev ! total energy = -643.50133265 Ry Harris-Foulkes estimate = -643.50133265 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.43170363 Ry hartree contribution = 204.80037902 Ry xc contribution = -141.55840364 Ry ewald contribution = -402.31160439 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file K2S2O5.save init_run : 6.68s CPU 6.82s WALL ( 1 calls) electrons : 287.82s CPU 289.56s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.04s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 254.23s CPU 255.65s WALL ( 13 calls) sum_band : 30.99s CPU 31.26s WALL ( 13 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.18s CPU 0.18s WALL ( 14 calls) newd : 2.24s CPU 2.30s WALL ( 14 calls) mix_rho : 0.18s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 405 calls) cegterg : 250.81s CPU 252.18s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.21s WALL ( 195 calls) addusdens : 1.42s CPU 1.44s WALL ( 13 calls) Called by *egterg: h_psi : 139.07s CPU 140.26s WALL ( 1035 calls) s_psi : 8.39s CPU 8.39s WALL ( 1035 calls) g_psi : 0.12s CPU 0.11s WALL ( 825 calls) cdiaghg : 87.82s CPU 88.06s WALL ( 1020 calls) cegterg:over : 9.66s CPU 9.62s WALL ( 825 calls) cegterg:upda : 5.13s CPU 5.10s WALL ( 825 calls) cegterg:last : 1.83s CPU 1.83s WALL ( 195 calls) cdiaghg:chol : 3.00s CPU 3.12s WALL ( 1020 calls) cdiaghg:inve : 2.68s CPU 2.59s WALL ( 1020 calls) cdiaghg:para : 8.35s CPU 8.41s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 121.32s CPU 122.47s WALL ( 1035 calls) h_psi:vnl : 17.58s CPU 17.64s WALL ( 1035 calls) add_vuspsi : 7.94s CPU 7.94s WALL ( 1035 calls) General routines calbec : 12.91s CPU 13.00s WALL ( 1230 calls) fft : 0.62s CPU 0.64s WALL ( 418 calls) ffts : 0.06s CPU 0.07s WALL ( 108 calls) fftw : 140.86s CPU 142.29s WALL ( 376984 calls) interpolate : 0.23s CPU 0.23s WALL ( 108 calls) Parallel routines fft_scatter : 119.27s CPU 120.54s WALL ( 377510 calls) PWSCF : 5m 6.12s CPU 5m10.40s WALL This run was terminated on: 5:45:33 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=