Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:56: 7 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 3374 3374 498 Max 53 53 15 3383 3383 509 Sum 1893 1893 529 121629 121629 18091 bravais-lattice index = 14 lattice parameter (alat) = 8.6323 a.u. unit-cell volume = 1259.1671 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.632268 celldm(2)= 1.000000 celldm(3)= 1.957531 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.957531 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510848 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Co 17.00 58.93320 Co( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1702826), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1702826), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1702826), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1702826), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1702826), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1702826), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1702826), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1702826), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1702826), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1702826), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 121629 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 878, 94) NL pseudopotentials 1.84 Mb ( 439, 274) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.03 Mb ( 3381) G-vector shells 0.01 Mb ( 1623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 878, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.79 Mb ( 274, 2, 94) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 77.96521, renormalised to 78.00000 Starting wfc are 92 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.3 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 18.1 secs total energy = -771.59305636 Ry Harris-Foulkes estimate = -772.23298880 Ry estimated scf accuracy < 0.86534174 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 5.0 total cpu time spent up to now is 31.7 secs total energy = -770.07467176 Ry Harris-Foulkes estimate = -773.78643344 Ry estimated scf accuracy < 20.38276340 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.7 total cpu time spent up to now is 44.8 secs total energy = -771.92662426 Ry Harris-Foulkes estimate = -772.15385885 Ry estimated scf accuracy < 0.61095117 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 54.7 secs total energy = -771.98519419 Ry Harris-Foulkes estimate = -772.08328944 Ry estimated scf accuracy < 0.46484176 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.2 secs total energy = -772.03198798 Ry Harris-Foulkes estimate = -772.04363170 Ry estimated scf accuracy < 0.05191585 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 3.0 total cpu time spent up to now is 71.8 secs total energy = -772.03116713 Ry Harris-Foulkes estimate = -772.03532527 Ry estimated scf accuracy < 0.01620488 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 6.2 total cpu time spent up to now is 82.6 secs total energy = -772.03277685 Ry Harris-Foulkes estimate = -772.03299431 Ry estimated scf accuracy < 0.00064562 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-07, avg # of iterations = 4.5 total cpu time spent up to now is 93.8 secs total energy = -772.03292587 Ry Harris-Foulkes estimate = -772.03293055 Ry estimated scf accuracy < 0.00001966 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -772.03292659 Ry Harris-Foulkes estimate = -772.03293294 Ry estimated scf accuracy < 0.00002263 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.9 total cpu time spent up to now is 113.6 secs total energy = -772.03292889 Ry Harris-Foulkes estimate = -772.03292943 Ry estimated scf accuracy < 0.00000269 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 2.9 total cpu time spent up to now is 123.0 secs total energy = -772.03292921 Ry Harris-Foulkes estimate = -772.03292923 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.5 total cpu time spent up to now is 132.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15177 PWs) bands (ev): -82.8824 -82.8824 -82.8813 -82.8813 -48.5718 -48.5718 -48.5709 -48.5709 -46.8399 -46.8399 -46.8384 -46.8384 -46.8370 -46.8370 -46.8362 -46.8362 -18.6068 -18.6068 -18.5905 -18.5905 -5.6841 -5.6841 -5.2141 -5.2141 -5.0592 -5.0592 -3.7477 -3.7477 -3.5642 -3.5642 -3.4588 -3.4588 -3.2073 -3.2073 -3.1359 -3.1359 -2.9562 -2.9562 -2.6322 -2.6322 3.5745 3.5745 3.5804 3.5804 3.9590 3.9590 5.2089 5.2089 5.3398 5.3398 5.8118 5.8118 6.2824 6.2824 6.3632 6.3632 6.5307 6.5307 6.6574 6.6574 6.9398 6.9398 7.0297 7.0297 7.1413 7.1413 7.8579 7.8579 8.0682 8.0682 8.3543 8.3543 8.3935 8.3935 8.4457 8.4457 8.8908 8.8908 8.9853 8.9853 9.0703 9.0703 9.5863 9.5863 10.1642 10.1642 10.5828 10.5828 11.6091 11.6091 11.6209 11.6209 12.1870 12.1870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1703 ( 15256 PWs) bands (ev): -82.8826 -82.8826 -82.8822 -82.8822 -48.5722 -48.5722 -48.5709 -48.5709 -46.8402 -46.8402 -46.8384 -46.8384 -46.8373 -46.8373 -46.8361 -46.8361 -18.6061 -18.6061 -18.5911 -18.5911 -5.6748 -5.6748 -5.3007 -5.3007 -4.9858 -4.9858 -3.7676 -3.7676 -3.5642 -3.5642 -3.3430 -3.3430 -3.2030 -3.2030 -3.1405 -3.1405 -2.9259 -2.9259 -2.7689 -2.7689 3.5768 3.5768 3.5821 3.5821 4.1081 4.1081 5.2058 5.2058 5.2069 5.2069 5.6881 5.6881 6.2802 6.2802 6.3682 6.3682 6.6104 6.6104 6.7233 6.7233 6.8101 6.8101 6.9050 6.9050 7.1425 7.1425 7.8552 7.8552 8.2574 8.2574 8.3525 8.3525 8.5734 8.5734 8.6306 8.6306 8.8699 8.8699 8.8788 8.8788 8.9656 8.9656 9.3639 9.3639 10.4702 10.4702 10.7651 10.7651 11.1751 11.1751 11.9577 11.9577 12.0148 12.0148 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 0.9527 0.9527 0.2322 0.2322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 15201 PWs) bands (ev): -82.8823 -82.8823 -82.8818 -82.8818 -48.5719 -48.5719 -48.5710 -48.5710 -46.8399 -46.8399 -46.8386 -46.8386 -46.8370 -46.8370 -46.8362 -46.8362 -18.6024 -18.6024 -18.5883 -18.5883 -5.6162 -5.6162 -5.2761 -5.2761 -5.0428 -5.0428 -3.8840 -3.8840 -3.6965 -3.6965 -3.6134 -3.6134 -3.1776 -3.1776 -3.1272 -3.1272 -2.6845 -2.6845 -2.4867 -2.4867 3.5363 3.5363 3.6888 3.6888 4.1117 4.1117 5.1027 5.1027 5.3431 5.3431 5.7997 5.7997 5.9380 5.9380 6.2874 6.2874 6.3314 6.3314 6.4562 6.4562 6.4747 6.4747 6.5875 6.5875 7.5446 7.5446 7.8573 7.8573 7.9836 7.9836 8.1797 8.1797 8.3542 8.3542 8.4614 8.4614 8.5039 8.5039 8.9904 8.9904 9.1980 9.1980 9.4509 9.4509 10.6518 10.6518 11.0535 11.0535 11.8083 11.8083 12.2586 12.2586 12.6026 12.6026 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1703 ( 15237 PWs) bands (ev): -82.8824 -82.8824 -82.8822 -82.8822 -48.5720 -48.5720 -48.5710 -48.5710 -46.8400 -46.8400 -46.8386 -46.8386 -46.8372 -46.8372 -46.8362 -46.8362 -18.6018 -18.6018 -18.5888 -18.5888 -5.6160 -5.6160 -5.3341 -5.3341 -4.9843 -4.9843 -3.8859 -3.8859 -3.6879 -3.6879 -3.5638 -3.5638 -3.2164 -3.2164 -3.1076 -3.1076 -2.6705 -2.6705 -2.5492 -2.5492 3.5317 3.5317 3.6903 3.6903 4.2489 4.2489 5.1072 5.1072 5.2606 5.2606 5.6033 5.6033 5.9439 5.9439 6.3115 6.3115 6.3388 6.3388 6.4409 6.4409 6.4731 6.4731 6.5825 6.5825 7.5172 7.5172 7.8620 7.8620 8.0024 8.0024 8.2693 8.2693 8.4096 8.4096 8.5524 8.5524 8.6348 8.6348 8.9077 8.9077 9.1704 9.1704 9.3417 9.3417 10.8809 10.8809 11.2651 11.2651 11.4433 11.4433 12.0447 12.0447 12.3518 12.3518 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 0.9895 0.9895 0.1815 0.1815 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 15190 PWs) bands (ev): -82.8821 -82.8821 -82.8819 -82.8819 -48.5718 -48.5718 -48.5711 -48.5711 -46.8397 -46.8397 -46.8389 -46.8389 -46.8369 -46.8369 -46.8363 -46.8363 -18.5927 -18.5927 -18.5846 -18.5846 -5.5098 -5.5098 -5.3926 -5.3926 -4.9188 -4.9188 -4.1852 -4.1852 -3.8528 -3.8528 -3.8011 -3.8011 -3.1352 -3.1352 -3.1097 -3.1097 -2.3358 -2.3358 -2.2529 -2.2529 3.7252 3.7252 4.0169 4.0169 4.3076 4.3076 4.8071 4.8071 5.1232 5.1232 5.2214 5.2214 5.7181 5.7181 5.7626 5.7626 6.0323 6.0323 6.1452 6.1452 6.1753 6.1753 6.2060 6.2060 7.7733 7.7733 7.8148 7.8148 7.8867 7.8867 7.9810 7.9810 8.1147 8.1147 8.3964 8.3964 8.6248 8.6248 8.9100 8.9100 9.1173 9.1173 9.1815 9.1815 11.8330 11.8330 11.9565 11.9565 12.5279 12.5279 13.0223 13.0223 13.1230 13.1230 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 0.3162 0.3162 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1703 ( 15211 PWs) bands (ev): -82.8823 -82.8823 -82.8821 -82.8821 -48.5718 -48.5718 -48.5712 -48.5712 -46.8397 -46.8397 -46.8389 -46.8389 -46.8369 -46.8369 -46.8364 -46.8364 -18.5924 -18.5924 -18.5849 -18.5849 -5.5294 -5.5294 -5.4164 -5.4164 -4.8681 -4.8681 -4.1648 -4.1648 -3.8530 -3.8530 -3.7618 -3.7618 -3.2160 -3.2160 -3.1172 -3.1172 -2.3198 -2.3198 -2.2504 -2.2504 3.6911 3.6911 4.0169 4.0169 4.4350 4.4350 4.8142 4.8142 5.1718 5.1718 5.2205 5.2205 5.4556 5.4556 5.6560 5.6560 6.0747 6.0747 6.1301 6.1301 6.2025 6.2025 6.2209 6.2209 7.7330 7.7330 7.7976 7.7976 7.8942 7.8942 8.0405 8.0405 8.3605 8.3605 8.4661 8.4661 8.6989 8.6989 8.8691 8.8691 9.0783 9.0783 9.1793 9.1793 11.9278 11.9278 12.1942 12.1942 12.3800 12.3800 12.4381 12.4381 13.0758 13.0758 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 15220 PWs) bands (ev): -82.8822 -82.8822 -82.8822 -82.8822 -48.5715 -48.5715 -48.5715 -48.5715 -46.8394 -46.8394 -46.8394 -46.8394 -46.8367 -46.8367 -46.8367 -46.8367 -18.5853 -18.5853 -18.5853 -18.5853 -5.4688 -5.4688 -5.4688 -5.4688 -4.5792 -4.5792 -4.5792 -4.5792 -3.8898 -3.8898 -3.8898 -3.8898 -3.1076 -3.1076 -3.1076 -3.1076 -2.1732 -2.1732 -2.1732 -2.1732 4.3132 4.3132 4.3132 4.3132 4.5018 4.5018 4.5018 4.5018 4.5451 4.5451 4.5451 4.5451 5.6848 5.6848 5.6848 5.6848 5.9976 5.9976 5.9976 5.9976 6.0352 6.0352 6.0352 6.0352 7.8511 7.8511 7.8511 7.8511 7.9087 7.9087 7.9087 7.9087 8.1475 8.1475 8.1475 8.1475 8.7817 8.7817 8.7817 8.7817 9.0647 9.0647 9.0647 9.0647 12.5367 12.5367 12.5367 12.5367 13.1819 13.1819 13.1819 13.1819 13.3085 13.3085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1703 ( 15226 PWs) bands (ev): -82.8823 -82.8823 -82.8823 -82.8823 -48.5716 -48.5716 -48.5716 -48.5716 -46.8394 -46.8394 -46.8394 -46.8394 -46.8367 -46.8367 -46.8367 -46.8367 -18.5853 -18.5853 -18.5853 -18.5853 -5.4884 -5.4884 -5.4884 -5.4884 -4.5387 -4.5387 -4.5387 -4.5387 -3.8751 -3.8751 -3.8751 -3.8751 -3.1637 -3.1637 -3.1637 -3.1637 -2.1522 -2.1522 -2.1522 -2.1522 4.2247 4.2247 4.2247 4.2247 4.5391 4.5391 4.5391 4.5391 4.6708 4.6708 4.6708 4.6708 5.4963 5.4963 5.4963 5.4963 6.0105 6.0105 6.0105 6.0105 6.0427 6.0427 6.0427 6.0427 7.8535 7.8535 7.8535 7.8535 7.9109 7.9109 7.9109 7.9109 8.3532 8.3532 8.3532 8.3532 8.7910 8.7910 8.7910 8.7910 9.0485 9.0485 9.0485 9.0485 12.7834 12.7834 12.7834 12.7834 12.9729 12.9729 12.9729 12.9729 13.0719 13.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 15201 PWs) bands (ev): -82.8821 -82.8821 -82.8820 -82.8820 -48.5719 -48.5719 -48.5710 -48.5710 -46.8399 -46.8399 -46.8386 -46.8386 -46.8370 -46.8370 -46.8362 -46.8362 -18.5982 -18.5982 -18.5860 -18.5860 -5.5629 -5.5629 -5.3108 -5.3108 -5.0102 -5.0102 -3.9129 -3.9129 -3.8450 -3.8450 -3.6385 -3.6385 -3.2110 -3.2110 -3.1272 -3.1272 -2.5645 -2.5645 -2.4223 -2.4223 3.2202 3.2202 4.1231 4.1231 4.1951 4.1951 5.0904 5.0904 5.1651 5.1651 5.3974 5.3974 5.7921 5.7921 6.0645 6.0645 6.1662 6.1662 6.4426 6.4426 6.6222 6.6222 6.7089 6.7089 7.5867 7.5867 7.8668 7.8668 7.9919 7.9919 8.1382 8.1382 8.2338 8.2338 8.2833 8.2833 8.4425 8.4425 8.6927 8.6927 9.2999 9.2999 9.6635 9.6635 11.0976 11.0976 11.5283 11.5283 12.1069 12.1069 12.2915 12.2915 12.5801 12.5801 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 0.0031 0.0031 0.0000 0.0000 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 = 0.1667 0.1667 0.1703 ( 15230 PWs) bands (ev): -82.8824 -82.8824 -82.8821 -82.8821 -48.5720 -48.5720 -48.5711 -48.5711 -46.8399 -46.8399 -46.8386 -46.8386 -46.8371 -46.8371 -46.8363 -46.8363 -18.5977 -18.5977 -18.5865 -18.5865 -5.5693 -5.5693 -5.3513 -5.3513 -4.9602 -4.9602 -3.9276 -3.9276 -3.7942 -3.7942 -3.6316 -3.6316 -3.2562 -3.2562 -3.1104 -3.1104 -2.5515 -2.5515 -2.4586 -2.4586 3.1919 3.1919 4.1261 4.1261 4.3367 4.3367 5.0909 5.0909 5.1051 5.1051 5.3088 5.3088 5.7339 5.7339 6.0521 6.0521 6.1748 6.1748 6.4599 6.4599 6.6222 6.6222 6.6819 6.6819 7.5914 7.5914 7.8722 7.8722 7.9699 7.9699 8.1166 8.1166 8.2972 8.2972 8.3024 8.3024 8.5059 8.5059 8.8306 8.8306 9.2537 9.2537 9.6549 9.6549 11.2816 11.2816 11.7209 11.7209 11.7514 11.7514 12.3351 12.3351 12.4470 12.4470 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 15197 PWs) bands (ev): -82.8821 -82.8821 -82.8820 -82.8820 -48.5717 -48.5717 -48.5712 -48.5712 -46.8397 -46.8397 -46.8390 -46.8390 -46.8369 -46.8369 -46.8364 -46.8364 -18.5892 -18.5892 -18.5821 -18.5821 -5.4833 -5.4833 -5.3855 -5.3855 -4.8520 -4.8520 -4.1728 -4.1728 -3.8966 -3.8966 -3.7542 -3.7542 -3.2110 -3.2110 -3.1201 -3.1201 -2.4035 -2.4035 -2.3381 -2.3381 3.1641 3.1641 4.2735 4.2735 4.3989 4.3989 4.6335 4.6335 4.9241 4.9241 5.3886 5.3886 5.7468 5.7468 5.8319 5.8319 6.1052 6.1052 6.1820 6.1820 6.2387 6.2387 6.6388 6.6388 7.7315 7.7315 7.8420 7.8420 7.9145 7.9145 7.9718 7.9718 8.1055 8.1055 8.2142 8.2142 8.3480 8.3480 8.7726 8.7726 9.1076 9.1076 9.6960 9.6960 12.0754 12.0754 12.2468 12.2468 12.4765 12.4765 12.9008 12.9008 12.9478 12.9478 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1703 ( 15216 PWs) bands (ev): -82.8823 -82.8823 -82.8821 -82.8821 -48.5717 -48.5717 -48.5713 -48.5713 -46.8397 -46.8397 -46.8390 -46.8390 -46.8369 -46.8369 -46.8364 -46.8364 -18.5889 -18.5889 -18.5824 -18.5824 -5.5008 -5.5008 -5.4015 -5.4015 -4.8139 -4.8139 -4.1611 -4.1611 -3.8637 -3.8637 -3.7489 -3.7489 -3.2623 -3.2623 -3.1451 -3.1451 -2.3841 -2.3841 -2.3319 -2.3319 3.1089 3.1089 4.1929 4.1929 4.5578 4.5578 4.6287 4.6287 4.9803 4.9803 5.3876 5.3876 5.6266 5.6266 5.8111 5.8111 6.0383 6.0383 6.1533 6.1533 6.3583 6.3583 6.5415 6.5415 7.6958 7.6958 7.7931 7.7931 7.9050 7.9050 8.0121 8.0121 8.2423 8.2423 8.3076 8.3076 8.3488 8.3488 8.9055 8.9055 9.1503 9.1503 9.6975 9.6975 12.0628 12.0628 12.3526 12.3526 12.5976 12.5976 12.6963 12.6963 12.8352 12.8352 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 15210 PWs) bands (ev): -82.8822 -82.8822 -82.8822 -82.8822 -48.5715 -48.5715 -48.5715 -48.5715 -46.8395 -46.8395 -46.8393 -46.8393 -46.8367 -46.8367 -46.8365 -46.8365 -18.5824 -18.5824 -18.5824 -18.5824 -5.4557 -5.4557 -5.4335 -5.4335 -4.5364 -4.5364 -4.5187 -4.5187 -3.8995 -3.8995 -3.8206 -3.8206 -3.1929 -3.1929 -3.1127 -3.1127 -2.3296 -2.3296 -2.3292 -2.3292 3.5343 3.5343 3.5404 3.5404 4.6531 4.6531 4.6619 4.6619 5.1522 5.1522 5.1669 5.1669 5.6894 5.6894 5.7058 5.7058 6.0160 6.0160 6.0284 6.0284 6.3185 6.3185 6.3204 6.3204 7.8001 7.8001 7.8101 7.8101 7.9151 7.9151 7.9428 7.9428 8.1476 8.1476 8.1497 8.1497 8.4391 8.4391 8.4886 8.4886 9.3826 9.3826 9.4213 9.4213 12.1588 12.1588 12.1589 12.1589 13.3893 13.3893 13.4007 13.4007 13.5864 13.5866 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 0.9999 0.9999 0.0000 0.0000 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 = 0.1667-0.5000 0.1703 ( 15202 PWs) bands (ev): -82.8821 -82.8821 -82.8821 -82.8821 -48.5715 -48.5715 -48.5715 -48.5715 -46.8395 -46.8395 -46.8393 -46.8393 -46.8367 -46.8367 -46.8365 -46.8365 -18.5824 -18.5824 -18.5824 -18.5824 -5.4717 -5.4717 -5.4461 -5.4461 -4.5275 -4.5275 -4.4755 -4.4755 -3.8472 -3.8472 -3.8336 -3.8336 -3.2230 -3.2230 -3.1874 -3.1874 -2.3089 -2.3089 -2.2993 -2.2993 3.4676 3.4676 3.4680 3.4680 4.7652 4.7652 4.7877 4.7877 5.1846 5.1846 5.2061 5.2061 5.5508 5.5508 5.5595 5.5595 6.0818 6.0818 6.0865 6.0865 6.2185 6.2185 6.2218 6.2218 7.8035 7.8035 7.8185 7.8185 7.9029 7.9029 7.9064 7.9064 8.2542 8.2542 8.2589 8.2589 8.5663 8.5663 8.5932 8.5932 9.4019 9.4019 9.4480 9.4480 12.2592 12.2592 12.2806 12.2806 12.9533 12.9533 12.9744 12.9744 13.6681 13.6685 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 0.9715 0.9715 0.8244 0.8244 0.0000 0.0000 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 0.3333-0.0000 ( 15216 PWs) bands (ev): -82.8824 -82.8824 -82.8820 -82.8820 -48.5716 -48.5716 -48.5715 -48.5715 -46.8396 -46.8396 -46.8392 -46.8392 -46.8368 -46.8368 -46.8365 -46.8365 -18.5816 -18.5816 -18.5775 -18.5775 -5.4379 -5.4379 -5.3820 -5.3820 -4.6637 -4.6637 -4.2257 -4.2257 -3.8565 -3.8565 -3.7093 -3.7093 -3.2862 -3.2862 -3.1789 -3.1789 -2.5789 -2.5789 -2.5451 -2.5451 2.7730 2.7730 3.4035 3.4035 4.7069 4.7069 5.0723 5.0723 5.1895 5.1895 5.4050 5.4050 5.7168 5.7168 5.9376 5.9376 6.1123 6.1123 6.2694 6.2694 6.3796 6.3796 6.9655 6.9655 7.5925 7.5925 7.8473 7.8473 7.8916 7.8916 7.9497 7.9497 8.0282 8.0282 8.0418 8.0418 8.1576 8.1576 8.6058 8.6058 9.4165 9.4165 10.1413 10.1413 11.8532 11.8532 11.9626 11.9626 13.0926 13.0926 13.2591 13.2591 13.3939 13.3939 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 0.6516 0.6516 0.0000 0.0000 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 0.3333 0.1703 ( 15215 PWs) bands (ev): -82.8825 -82.8825 -82.8820 -82.8820 -48.5716 -48.5716 -48.5715 -48.5715 -46.8396 -46.8396 -46.8393 -46.8393 -46.8368 -46.8368 -46.8365 -46.8365 -18.5814 -18.5814 -18.5776 -18.5776 -5.4499 -5.4499 -5.3857 -5.3857 -4.6515 -4.6515 -4.2158 -4.2158 -3.8362 -3.8362 -3.7026 -3.7026 -3.3281 -3.3281 -3.2024 -3.2024 -2.5534 -2.5534 -2.5209 -2.5209 2.7009 2.7009 3.3311 3.3311 4.8223 4.8223 5.0842 5.0842 5.1935 5.1935 5.4634 5.4634 5.6667 5.6667 5.9901 5.9901 6.0856 6.0856 6.2178 6.2178 6.4090 6.4090 6.7421 6.7421 7.6476 7.6476 7.7114 7.7114 7.8550 7.8550 7.9290 7.9290 8.1281 8.1281 8.1982 8.1982 8.3177 8.3177 8.7525 8.7525 9.4969 9.4969 10.1475 10.1475 12.1301 12.1301 12.2234 12.2234 12.6748 12.6748 13.0872 13.0872 13.1377 13.1377 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 15234 PWs) bands (ev): -82.8824 -82.8824 -82.8824 -82.8824 -48.5716 -48.5716 -48.5716 -48.5716 -46.8396 -46.8396 -46.8394 -46.8394 -46.8367 -46.8367 -46.8366 -46.8366 -18.5765 -18.5765 -18.5765 -18.5765 -5.4156 -5.4156 -5.3902 -5.3902 -4.4349 -4.4349 -4.3961 -4.3961 -3.7771 -3.7771 -3.7016 -3.7016 -3.2958 -3.2958 -3.2064 -3.2064 -2.6882 -2.6882 -2.6822 -2.6822 2.8502 2.8502 2.8571 2.8571 4.9918 4.9918 5.0006 5.0006 5.5212 5.5212 5.5365 5.5365 5.7161 5.7161 5.7268 5.7268 6.1419 6.1419 6.1459 6.1459 6.7613 6.7613 6.7629 6.7629 7.6588 7.6588 7.6801 7.6801 7.8730 7.8730 7.8780 7.8780 8.0457 8.0457 8.0483 8.0483 8.3013 8.3013 8.3084 8.3084 9.9571 9.9571 9.9684 9.9684 11.6933 11.6933 11.6937 11.6937 13.5675 13.5675 13.5770 13.5770 13.9658 13.9658 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 0.0000 0.0000 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 = 0.3333-0.5000 0.1703 ( 15220 PWs) bands (ev): -82.8823 -82.8823 -82.8823 -82.8823 -48.5716 -48.5716 -48.5716 -48.5716 -46.8396 -46.8396 -46.8394 -46.8394 -46.8367 -46.8367 -46.8365 -46.8365 -18.5765 -18.5765 -18.5765 -18.5765 -5.4222 -5.4222 -5.3923 -5.3923 -4.4543 -4.4543 -4.3684 -4.3684 -3.7570 -3.7570 -3.7025 -3.7025 -3.2968 -3.2968 -3.2735 -3.2735 -2.6632 -2.6632 -2.6332 -2.6332 2.7767 2.7767 2.7795 2.7795 5.0482 5.0482 5.0703 5.0703 5.5616 5.5616 5.5779 5.5779 5.6769 5.6769 5.6827 5.6827 6.2305 6.2305 6.2353 6.2353 6.5372 6.5372 6.5422 6.5422 7.6585 7.6585 7.7040 7.7040 7.8526 7.8526 7.8934 7.8934 8.1582 8.1582 8.1640 8.1640 8.4540 8.4540 8.4544 8.4544 9.9937 9.9937 10.0106 10.0106 12.0411 12.0411 12.0469 12.0469 12.8510 12.8510 12.8710 12.8710 13.5082 13.5089 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 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 15180 PWs) bands (ev): -82.8820 -82.8820 -82.8820 -82.8820 -48.5715 -48.5715 -48.5715 -48.5715 -46.8394 -46.8394 -46.8394 -46.8394 -46.8366 -46.8366 -46.8366 -46.8366 -18.5735 -18.5735 -18.5735 -18.5735 -5.3863 -5.3863 -5.3863 -5.3863 -4.3538 -4.3538 -4.3538 -4.3538 -3.5980 -3.5980 -3.5980 -3.5980 -3.3295 -3.3295 -3.3295 -3.3295 -2.9106 -2.9106 -2.9106 -2.9106 2.5987 2.5987 2.5987 2.5987 5.2169 5.2169 5.2169 5.2169 5.6114 5.6114 5.6114 5.6114 5.6998 5.6998 5.6998 5.6998 6.2116 6.2116 6.2116 6.2116 7.0168 7.0168 7.0168 7.0168 7.4935 7.4935 7.4935 7.4935 7.7632 7.7632 7.7632 7.7632 8.1022 8.1022 8.1022 8.1022 8.2778 8.2778 8.2778 8.2778 10.3622 10.3622 10.3622 10.3622 11.4475 11.4475 11.4475 11.4475 13.5233 13.5233 13.5233 13.5234 14.0052 14.0052 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 0.0000 0.0000 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 =-0.5000-0.5000 0.1703 ( 15224 PWs) bands (ev): -82.8823 -82.8823 -82.8823 -82.8823 -48.5716 -48.5716 -48.5716 -48.5716 -46.8395 -46.8395 -46.8395 -46.8395 -46.8366 -46.8366 -46.8366 -46.8366 -18.5735 -18.5735 -18.5735 -18.5735 -5.3863 -5.3863 -5.3863 -5.3863 -4.3561 -4.3561 -4.3561 -4.3561 -3.6339 -3.6339 -3.6339 -3.6339 -3.3170 -3.3170 -3.3170 -3.3170 -2.8681 -2.8681 -2.8681 -2.8681 2.5205 2.5205 2.5205 2.5205 5.2382 5.2382 5.2382 5.2382 5.6408 5.6408 5.6408 5.6408 5.6994 5.6994 5.6994 5.6994 6.3128 6.3128 6.3128 6.3128 6.6986 6.6986 6.6986 6.6986 7.5864 7.5864 7.5864 7.5864 7.8653 7.8653 7.8653 7.8653 8.1800 8.1800 8.1800 8.1800 8.3968 8.3968 8.3968 8.3968 10.3612 10.3612 10.3612 10.3612 11.9521 11.9521 11.9521 11.9521 12.8894 12.8894 12.8894 12.8894 13.2799 13.2799 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 0.0000 0.0000 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 8.6143 ev ! total energy = -772.03292922 Ry Harris-Foulkes estimate = -772.03292923 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -636.23680964 Ry hartree contribution = 348.93807571 Ry xc contribution = -119.01334355 Ry ewald contribution = -365.72055909 Ry smearing contrib. (-TS) = -0.00029264 Ry convergence has been achieved in 12 iterations Writing output data file BaCoS2.save init_run : 2.91s CPU 3.06s WALL ( 1 calls) electrons : 125.87s CPU 127.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.51s CPU 2.56s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 108.37s CPU 109.15s WALL ( 12 calls) sum_band : 15.36s CPU 15.77s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.06s WALL ( 13 calls) newd : 2.08s CPU 2.38s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.62s WALL ( 500 calls) cegterg : 99.76s CPU 100.41s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.70s WALL ( 240 calls) addusdens : 0.98s CPU 1.28s WALL ( 12 calls) Called by *egterg: h_psi : 63.36s CPU 63.87s WALL ( 1161 calls) s_psi : 5.50s CPU 5.50s WALL ( 1161 calls) g_psi : 0.20s CPU 0.20s WALL ( 901 calls) cdiaghg : 16.23s CPU 16.46s WALL ( 1141 calls) cegterg:over : 5.64s CPU 5.61s WALL ( 901 calls) cegterg:upda : 4.86s CPU 4.91s WALL ( 901 calls) cegterg:last : 1.62s CPU 1.64s WALL ( 240 calls) cdiaghg:chol : 0.91s CPU 0.98s WALL ( 1141 calls) cdiaghg:inve : 0.82s CPU 0.71s WALL ( 1141 calls) cdiaghg:para : 1.28s CPU 1.28s WALL ( 2282 calls) Called by h_psi: h_psi:vloc : 50.68s CPU 51.03s WALL ( 1161 calls) h_psi:vnl : 12.40s CPU 12.52s WALL ( 1161 calls) add_vuspsi : 6.57s CPU 6.60s WALL ( 1161 calls) General routines calbec : 7.91s CPU 8.04s WALL ( 1401 calls) fft : 0.12s CPU 0.13s WALL ( 243 calls) fftw : 57.16s CPU 57.67s WALL ( 283232 calls) Parallel routines fft_scatter : 18.78s CPU 18.63s WALL ( 283475 calls) PWSCF : 2m14.67s CPU 2m17.84s WALL This run was terminated on: 13:58:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=