Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:38:45 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 37 30 8 2069 1551 226 Max 39 31 9 2074 1565 233 Sum 2709 2229 615 149107 112167 16501 bravais-lattice index = 14 lattice parameter (alat) = 10.1705 a.u. unit-cell volume = 1513.3782 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 67.0000 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)= 10.170524 celldm(2)= 1.010468 celldm(3)= 1.423622 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 1.010468 0.000000 ) a(3) = ( 0.000000 0.000000 1.423622 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.989640 -0.000000 ) b(3) = ( 0.000000 0.000000 0.702433 ) PseudoPot. # 1 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. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7118112 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5052341 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7118112 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5052341 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7118112 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5052341 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7118112 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5052341 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2341445), wk = 0.0416667 k( 3) = ( 0.0000000 0.2474101 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2474101 0.2341445), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4948201 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4948201 0.2341445), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2341445), wk = 0.0833333 k( 9) = ( 0.2500000 0.2474101 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2474101 0.2341445), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4948201 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4948201 0.2341445), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2341445), wk = 0.0416667 k( 15) = ( -0.5000000 0.2474101 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2474101 0.2341445), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4948201 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4948201 0.2341445), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 149107 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 112167 G-vectors FFT dimensions: ( 54, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 396, 154) NL pseudopotentials 1.09 Mb ( 198, 360) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2069) G-vector shells 0.01 Mb ( 1053) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.72 Mb ( 396, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 127.97248, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 27.4 secs total energy = -855.21668653 Ry Harris-Foulkes estimate = -859.53666652 Ry estimated scf accuracy < 5.80028294 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 3.2 total cpu time spent up to now is 49.7 secs total energy = -857.11114169 Ry Harris-Foulkes estimate = -859.99697735 Ry estimated scf accuracy < 6.00065022 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-03, avg # of iterations = 1.9 negative rho (up, down): 9.570E-04 0.000E+00 total cpu time spent up to now is 65.0 secs total energy = -857.14402592 Ry Harris-Foulkes estimate = -857.64912544 Ry estimated scf accuracy < 0.75913090 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 4.2 negative rho (up, down): 3.240E-03 0.000E+00 total cpu time spent up to now is 97.3 secs total energy = -858.25294296 Ry Harris-Foulkes estimate = -858.84352579 Ry estimated scf accuracy < 1.98000881 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 1.0 negative rho (up, down): 1.029E-02 0.000E+00 total cpu time spent up to now is 112.3 secs total energy = -858.24998438 Ry Harris-Foulkes estimate = -858.31274184 Ry estimated scf accuracy < 0.76907814 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 3.0 negative rho (up, down): 2.334E-03 0.000E+00 total cpu time spent up to now is 131.6 secs total energy = -858.24991721 Ry Harris-Foulkes estimate = -858.33019818 Ry estimated scf accuracy < 0.27978714 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 3.6 negative rho (up, down): 3.630E-04 0.000E+00 total cpu time spent up to now is 147.5 secs total energy = -858.19471274 Ry Harris-Foulkes estimate = -858.26881961 Ry estimated scf accuracy < 0.11471996 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 5.6 negative rho (up, down): 1.132E-03 0.000E+00 total cpu time spent up to now is 175.0 secs total energy = -858.26170133 Ry Harris-Foulkes estimate = -858.26188155 Ry estimated scf accuracy < 0.02704325 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 2.3 total cpu time spent up to now is 190.4 secs total energy = -858.26365668 Ry Harris-Foulkes estimate = -858.26256375 Ry estimated scf accuracy < 0.02661015 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 205.8 secs total energy = -858.25978865 Ry Harris-Foulkes estimate = -858.26649616 Ry estimated scf accuracy < 0.04476436 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.8 total cpu time spent up to now is 219.9 secs total energy = -858.25338714 Ry Harris-Foulkes estimate = -858.26065509 Ry estimated scf accuracy < 0.03158930 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.1 total cpu time spent up to now is 234.6 secs total energy = -858.24697520 Ry Harris-Foulkes estimate = -858.25503041 Ry estimated scf accuracy < 0.01187953 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 4.9 total cpu time spent up to now is 260.4 secs total energy = -858.25126231 Ry Harris-Foulkes estimate = -858.25358875 Ry estimated scf accuracy < 0.00342190 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 4.6 total cpu time spent up to now is 285.0 secs total energy = -858.25191756 Ry Harris-Foulkes estimate = -858.25426678 Ry estimated scf accuracy < 0.00583681 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 3.3 total cpu time spent up to now is 304.2 secs total energy = -858.25242220 Ry Harris-Foulkes estimate = -858.25272753 Ry estimated scf accuracy < 0.00083247 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 3.6 total cpu time spent up to now is 325.1 secs total energy = -858.25243273 Ry Harris-Foulkes estimate = -858.25274352 Ry estimated scf accuracy < 0.00009886 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-08, avg # of iterations = 3.2 total cpu time spent up to now is 343.5 secs total energy = -858.25254803 Ry Harris-Foulkes estimate = -858.25261507 Ry estimated scf accuracy < 0.00009148 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 3.1 total cpu time spent up to now is 362.5 secs total energy = -858.25257738 Ry Harris-Foulkes estimate = -858.25257747 Ry estimated scf accuracy < 0.00002858 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.9 total cpu time spent up to now is 380.7 secs total energy = -858.25253953 Ry Harris-Foulkes estimate = -858.25258472 Ry estimated scf accuracy < 0.00002092 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.3 total cpu time spent up to now is 398.8 secs total energy = -858.25256849 Ry Harris-Foulkes estimate = -858.25256804 Ry estimated scf accuracy < 0.00001667 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.7 total cpu time spent up to now is 413.8 secs total energy = -858.25254953 Ry Harris-Foulkes estimate = -858.25256900 Ry estimated scf accuracy < 0.00001442 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.1 total cpu time spent up to now is 429.8 secs total energy = -858.25256155 Ry Harris-Foulkes estimate = -858.25256188 Ry estimated scf accuracy < 0.00000544 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 2.1 total cpu time spent up to now is 444.8 secs total energy = -858.25256083 Ry Harris-Foulkes estimate = -858.25256195 Ry estimated scf accuracy < 0.00000738 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 461.5 secs total energy = -858.25255993 Ry Harris-Foulkes estimate = -858.25256158 Ry estimated scf accuracy < 0.00000865 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 485.5 secs total energy = -858.25255705 Ry Harris-Foulkes estimate = -858.25256859 Ry estimated scf accuracy < 0.00000643 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 2.4 total cpu time spent up to now is 503.1 secs total energy = -858.25256354 Ry Harris-Foulkes estimate = -858.25256434 Ry estimated scf accuracy < 0.00000672 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 519.0 secs total energy = -858.25255584 Ry Harris-Foulkes estimate = -858.25256406 Ry estimated scf accuracy < 0.00000471 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 2.3 total cpu time spent up to now is 537.7 secs total energy = -858.25255414 Ry Harris-Foulkes estimate = -858.25255898 Ry estimated scf accuracy < 0.00000126 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 557.3 secs total energy = -858.25255710 Ry Harris-Foulkes estimate = -858.25255710 Ry estimated scf accuracy < 0.00000011 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 3.4 total cpu time spent up to now is 577.8 secs total energy = -858.25255711 Ry Harris-Foulkes estimate = -858.25255714 Ry estimated scf accuracy < 0.00000003 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 2.1 total cpu time spent up to now is 593.7 secs total energy = -858.25255701 Ry Harris-Foulkes estimate = -858.25255712 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 612.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14021 PWs) bands (ev): -42.4518 -42.4518 -42.4513 -42.4513 -42.4506 -42.4506 -42.4501 -42.4501 -14.5652 -14.5652 -14.5551 -14.5551 -14.5444 -14.5444 -14.5235 -14.5235 -14.3996 -14.3996 -14.3970 -14.3970 -14.3685 -14.3685 -14.3647 -14.3647 -14.3528 -14.3528 -14.3483 -14.3483 -14.3425 -14.3425 -14.3343 -14.3343 -13.0303 -13.0303 -12.0742 -12.0742 -11.1050 -11.1050 -11.0202 -11.0202 -10.9284 -10.9284 -10.9112 -10.9112 -10.8729 -10.8729 -10.8248 -10.8248 -10.7709 -10.7709 -9.6606 -9.6606 -9.6227 -9.6227 -9.6018 -9.6018 -4.9734 -4.9734 -2.4570 -2.4570 -0.2479 -0.2479 -0.0636 -0.0636 0.0842 0.0842 0.1920 0.1920 0.2170 0.2170 0.5348 0.5348 0.7897 0.7897 2.7985 2.7985 3.1387 3.1387 3.1559 3.1559 3.1832 3.1832 3.3899 3.3899 3.9557 3.9557 4.2323 4.2323 4.2685 4.2685 4.6010 4.6010 4.6339 4.6339 4.6562 4.6562 4.9242 4.9242 5.0158 5.0158 5.0203 5.0203 5.1181 5.1181 5.1356 5.1356 5.1705 5.1705 5.1940 5.1940 5.4196 5.4196 5.4488 5.4488 5.5415 5.5415 5.5436 5.5436 5.5908 5.5908 5.5990 5.5990 6.2022 6.2022 6.3228 6.3228 6.3314 6.3314 7.8984 7.8984 10.7785 10.7785 12.9139 12.9139 13.0418 13.0418 13.6687 13.6687 13.7006 13.7006 13.7336 13.7336 13.9841 13.9841 14.6701 14.6701 15.1495 15.1495 15.2521 15.2521 15.9507 15.9507 16.6324 16.6324 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2341 ( 14014 PWs) bands (ev): -42.4517 -42.4517 -42.4514 -42.4514 -42.4504 -42.4504 -42.4502 -42.4502 -14.5548 -14.5548 -14.5523 -14.5523 -14.5457 -14.5457 -14.5324 -14.5324 -14.3933 -14.3933 -14.3911 -14.3911 -14.3721 -14.3721 -14.3651 -14.3651 -14.3637 -14.3637 -14.3561 -14.3561 -14.3406 -14.3406 -14.3365 -14.3365 -12.8630 -12.8630 -12.4320 -12.4320 -11.0478 -11.0478 -10.9532 -10.9532 -10.9254 -10.9254 -10.8924 -10.8924 -10.8294 -10.8294 -10.8139 -10.8139 -10.5272 -10.5272 -9.8927 -9.8927 -9.6450 -9.6450 -9.6154 -9.6154 -4.5177 -4.5177 -3.3617 -3.3617 -0.1877 -0.1877 -0.1109 -0.1109 0.0563 0.0563 0.1367 0.1367 0.2728 0.2728 0.4418 0.4418 1.9020 1.9020 2.8870 2.8870 3.0569 3.0569 3.3516 3.3516 3.3704 3.3704 3.5970 3.5970 3.6326 3.6326 3.8219 3.8219 4.0298 4.0298 4.2871 4.2871 4.6010 4.6010 4.6439 4.6439 4.6557 4.6557 4.9236 4.9236 5.1229 5.1229 5.2006 5.2006 5.2680 5.2680 5.3181 5.3181 5.3233 5.3233 5.4172 5.4172 5.4600 5.4600 5.4634 5.4634 5.5849 5.5849 5.6216 5.6216 5.7427 5.7427 6.1635 6.1635 6.2162 6.2162 6.2526 6.2526 8.4181 8.4181 9.7348 9.7348 13.0451 13.0451 13.1341 13.1341 13.5091 13.5091 13.7231 13.7231 13.8555 13.8555 14.3744 14.3744 14.4670 14.4670 15.3435 15.3435 15.7423 15.7423 16.1819 16.1819 16.6455 16.6457 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 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 0.0000 0.0000 k = 0.0000 0.2474-0.0000 ( 14015 PWs) bands (ev): -42.4516 -42.4516 -42.4511 -42.4511 -42.4508 -42.4508 -42.4502 -42.4502 -14.5589 -14.5589 -14.5536 -14.5536 -14.5454 -14.5454 -14.5316 -14.5316 -14.3968 -14.3968 -14.3944 -14.3944 -14.3738 -14.3738 -14.3631 -14.3631 -14.3609 -14.3609 -14.3529 -14.3529 -14.3482 -14.3482 -14.3411 -14.3411 -12.8440 -12.8440 -11.9393 -11.9393 -11.6971 -11.6971 -11.0849 -11.0849 -10.9639 -10.9639 -10.8458 -10.8458 -10.7727 -10.7727 -10.7206 -10.7206 -10.3594 -10.3594 -9.8820 -9.8820 -9.8253 -9.8253 -9.6940 -9.6940 -4.4550 -4.4550 -2.1552 -2.1552 -1.5492 -1.5492 -0.4167 -0.4167 0.1310 0.1310 0.4548 0.4548 0.5931 0.5931 0.8766 0.8766 1.8402 1.8402 2.9972 2.9972 3.1873 3.1873 3.2222 3.2222 3.3344 3.3344 3.3623 3.3623 3.3704 3.3704 3.8741 3.8741 4.0258 4.0258 4.2807 4.2807 4.3678 4.3678 4.5488 4.5488 4.8453 4.8453 5.0033 5.0033 5.0365 5.0365 5.1438 5.1438 5.1674 5.1674 5.2465 5.2465 5.2913 5.2913 5.3166 5.3166 5.4078 5.4078 5.4413 5.4413 5.4999 5.4999 5.5624 5.5624 5.5861 5.5861 6.0203 6.0203 6.1901 6.1901 6.2024 6.2024 8.5290 8.5290 11.1221 11.1221 11.7733 11.7733 12.8745 12.8745 13.7473 13.7473 13.9785 13.9785 14.3471 14.3471 14.9077 14.9077 15.0551 15.0551 15.4892 15.4892 15.6772 15.6772 16.1257 16.1257 16.8556 16.8556 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 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 0.0000 0.0000 k = 0.0000 0.2474 0.2341 ( 14035 PWs) bands (ev): -42.4515 -42.4515 -42.4512 -42.4512 -42.4506 -42.4506 -42.4504 -42.4504 -14.5520 -14.5520 -14.5512 -14.5512 -14.5461 -14.5461 -14.5372 -14.5372 -14.3911 -14.3911 -14.3889 -14.3889 -14.3733 -14.3733 -14.3694 -14.3694 -14.3654 -14.3654 -14.3579 -14.3579 -14.3486 -14.3486 -14.3438 -14.3438 -12.6905 -12.6905 -12.2850 -12.2850 -11.6027 -11.6027 -11.3445 -11.3445 -10.7686 -10.7686 -10.7445 -10.7445 -10.6084 -10.6084 -10.5184 -10.5184 -10.4195 -10.4195 -9.9361 -9.9361 -9.8668 -9.8668 -9.8391 -9.8391 -4.0643 -4.0643 -3.0218 -3.0218 -1.4261 -1.4261 -0.9874 -0.9874 0.4870 0.4870 0.7104 0.7104 0.8495 0.8495 1.5220 1.5220 1.7331 1.7331 3.0824 3.0824 3.1599 3.1599 3.2738 3.2738 3.3345 3.3345 3.4195 3.4195 3.6307 3.6307 3.6536 3.6536 3.9440 3.9440 3.9704 3.9704 4.1854 4.1854 4.4543 4.4543 4.4618 4.4618 4.9387 4.9387 5.0822 5.0822 5.1269 5.1269 5.1523 5.1523 5.1984 5.1984 5.3116 5.3116 5.3436 5.3436 5.5572 5.5572 5.5786 5.5786 5.5899 5.5899 5.6337 5.6337 5.7772 5.7772 5.9898 5.9898 6.1158 6.1158 6.1314 6.1314 8.9496 8.9496 10.1312 10.1312 11.8906 11.8906 12.3012 12.3012 13.9608 13.9608 14.3342 14.3342 14.7275 14.7275 15.1367 15.1367 15.3344 15.3344 15.7048 15.7048 15.8368 15.8368 16.4390 16.4390 16.6286 16.6286 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 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 0.0000 0.0000 k = 0.0000-0.4948 0.0000 ( 13982 PWs) bands (ev): -42.4512 -42.4512 -42.4512 -42.4512 -42.4506 -42.4506 -42.4506 -42.4506 -14.5498 -14.5498 -14.5498 -14.5498 -14.5460 -14.5460 -14.5460 -14.5460 -14.3865 -14.3865 -14.3865 -14.3865 -14.3831 -14.3831 -14.3831 -14.3831 -14.3547 -14.3547 -14.3547 -14.3547 -14.3514 -14.3514 -14.3514 -14.3514 -12.3558 -12.3558 -12.3558 -12.3558 -11.5619 -11.5619 -11.5619 -11.5619 -10.8919 -10.8919 -10.8919 -10.8919 -10.3712 -10.3712 -10.3712 -10.3712 -10.3064 -10.3064 -10.3064 -10.3064 -9.9253 -9.9253 -9.9253 -9.9253 -3.1764 -3.1764 -3.1764 -3.1764 -1.3636 -1.3636 -1.3636 -1.3636 0.3735 0.3735 0.3735 0.3735 1.7725 1.7725 1.7725 1.7725 2.2199 2.2199 2.2199 2.2199 3.1154 3.1154 3.1154 3.1154 3.2289 3.2289 3.2289 3.2289 3.4562 3.4562 3.4562 3.4562 3.9472 3.9472 3.9472 3.9472 4.3661 4.3661 4.3661 4.3661 4.6805 4.6805 4.6805 4.6805 4.8962 4.8962 4.8962 4.8962 5.2877 5.2877 5.2877 5.2877 5.3779 5.3779 5.3779 5.3779 5.4465 5.4465 5.4465 5.4465 5.7271 5.7271 5.7271 5.7271 5.7356 5.7356 5.7356 5.7356 5.9872 5.9872 5.9872 5.9872 9.9812 9.9812 9.9812 9.9812 11.9674 11.9674 11.9674 11.9674 14.4165 14.4165 14.4165 14.4165 15.0737 15.0737 15.0737 15.0737 15.7835 15.7835 15.7835 15.7835 16.3301 16.3301 16.3301 16.3301 16.7806 16.7806 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 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 0.0000 0.0000 k = 0.0000-0.4948 0.2341 ( 13998 PWs) bands (ev): -42.4511 -42.4511 -42.4511 -42.4511 -42.4508 -42.4508 -42.4508 -42.4508 -14.5482 -14.5482 -14.5478 -14.5478 -14.5461 -14.5461 -14.5460 -14.5460 -14.3862 -14.3862 -14.3828 -14.3828 -14.3795 -14.3795 -14.3772 -14.3772 -14.3625 -14.3625 -14.3587 -14.3587 -14.3553 -14.3553 -14.3538 -14.3538 -12.2295 -12.2295 -12.2283 -12.2283 -11.8828 -11.8828 -11.8797 -11.8797 -10.5372 -10.5372 -10.5220 -10.5220 -10.3609 -10.3609 -10.3564 -10.3564 -10.3226 -10.3226 -10.3123 -10.3123 -10.0864 -10.0864 -10.0855 -10.0855 -2.9185 -2.9185 -2.9076 -2.9076 -2.1403 -2.1403 -2.1212 -2.1212 1.2772 1.2772 1.3433 1.3433 1.8563 1.8563 1.8861 1.8861 2.0590 2.0590 2.0889 2.0889 2.5674 2.5674 2.5902 2.5902 3.4191 3.4191 3.4216 3.4216 3.6224 3.6224 3.6243 3.6243 4.0701 4.0701 4.0709 4.0709 4.2919 4.2919 4.2940 4.2940 4.4084 4.4084 4.4108 4.4108 4.6713 4.6713 4.6720 4.6720 5.2793 5.2793 5.2879 5.2879 5.3440 5.3440 5.3513 5.3513 5.7231 5.7231 5.7321 5.7321 5.7488 5.7488 5.7561 5.7561 5.7947 5.7947 5.7980 5.7980 5.9412 5.9412 5.9460 5.9460 10.2320 10.2320 10.2557 10.2557 11.0817 11.0817 11.1224 11.1224 15.1530 15.1530 15.1723 15.1723 15.3861 15.3861 15.4564 15.4564 15.5779 15.5779 15.7200 15.7200 16.5452 16.5452 16.7504 16.7504 16.8371 16.8371 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 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 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14014 PWs) bands (ev): -42.4517 -42.4517 -42.4511 -42.4511 -42.4507 -42.4507 -42.4502 -42.4502 -14.5599 -14.5599 -14.5573 -14.5573 -14.5436 -14.5436 -14.5328 -14.5328 -14.4000 -14.4000 -14.3961 -14.3961 -14.3739 -14.3739 -14.3652 -14.3652 -14.3616 -14.3616 -14.3522 -14.3522 -14.3488 -14.3488 -14.3389 -14.3389 -12.8402 -12.8402 -11.9425 -11.9425 -11.7037 -11.7037 -11.1212 -11.1212 -10.9567 -10.9567 -10.8563 -10.8563 -10.6976 -10.6976 -10.6727 -10.6727 -10.4214 -10.4214 -9.8583 -9.8583 -9.8131 -9.8131 -9.7036 -9.7036 -4.4838 -4.4838 -2.1761 -2.1761 -1.6590 -1.6590 -0.6053 -0.6053 0.1278 0.1278 0.5936 0.5936 0.6485 0.6485 0.9865 0.9865 1.8388 1.8388 2.9910 2.9910 3.0213 3.0213 3.1983 3.1983 3.2646 3.2646 3.3325 3.3325 3.3838 3.3838 3.7649 3.7649 4.1816 4.1816 4.3698 4.3698 4.3789 4.3789 4.4521 4.4521 4.8943 4.8943 4.9511 4.9511 5.0635 5.0635 5.1726 5.1726 5.2291 5.2291 5.2462 5.2462 5.3880 5.3880 5.4091 5.4091 5.4442 5.4442 5.4638 5.4638 5.5563 5.5563 5.6514 5.6514 5.6719 5.6719 6.0955 6.0955 6.2243 6.2243 6.2630 6.2630 8.4073 8.4073 11.0373 11.0373 11.5717 11.5717 12.6914 12.6914 13.3430 13.3430 14.1412 14.1412 14.4572 14.4572 14.6134 14.6134 15.2905 15.2905 15.5312 15.5312 15.8284 15.8284 16.0279 16.0279 16.8552 16.8552 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 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 0.0000 0.0000 k = 0.2500-0.0000 0.2341 ( 14027 PWs) bands (ev): -42.4515 -42.4515 -42.4513 -42.4513 -42.4506 -42.4506 -42.4503 -42.4503 -14.5557 -14.5557 -14.5531 -14.5531 -14.5437 -14.5437 -14.5379 -14.5379 -14.3959 -14.3959 -14.3899 -14.3899 -14.3751 -14.3751 -14.3696 -14.3696 -14.3645 -14.3645 -14.3573 -14.3573 -14.3515 -14.3515 -14.3401 -14.3401 -12.6876 -12.6876 -12.2849 -12.2849 -11.6105 -11.6105 -11.3601 -11.3601 -10.7241 -10.7241 -10.6930 -10.6930 -10.6158 -10.6158 -10.5304 -10.5304 -10.4596 -10.4596 -9.9430 -9.9430 -9.8477 -9.8477 -9.8253 -9.8253 -4.0914 -4.0914 -3.0453 -3.0453 -1.5418 -1.5418 -1.1214 -1.1214 0.6281 0.6281 0.8098 0.8098 0.8977 0.8977 1.4490 1.4490 1.7935 1.7935 3.0571 3.0571 3.1036 3.1036 3.2503 3.2503 3.2899 3.2899 3.3612 3.3612 3.5286 3.5286 3.6704 3.6704 3.8191 3.8191 4.0981 4.0981 4.1267 4.1267 4.2985 4.2985 4.6233 4.6233 4.9619 4.9619 4.9758 4.9758 5.0046 5.0046 5.3718 5.3718 5.4210 5.4210 5.4365 5.4365 5.4699 5.4699 5.5413 5.5413 5.6024 5.6024 5.6797 5.6797 5.7294 5.7294 5.7948 5.7948 6.0626 6.0626 6.1696 6.1696 6.1766 6.1766 8.8279 8.8279 10.0314 10.0314 11.6980 11.6980 12.1344 12.1344 13.8071 13.8071 14.2508 14.2508 14.8127 14.8127 15.1028 15.1028 15.3678 15.3678 15.5050 15.5050 15.9517 15.9517 16.1728 16.1728 16.3788 16.3788 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 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 0.0000 0.0000 k = 0.2500 0.2474-0.0000 ( 14014 PWs) bands (ev): -42.4515 -42.4515 -42.4510 -42.4510 -42.4508 -42.4508 -42.4504 -42.4504 -14.5586 -14.5586 -14.5564 -14.5564 -14.5465 -14.5465 -14.5417 -14.5417 -14.3997 -14.3997 -14.3943 -14.3943 -14.3827 -14.3827 -14.3764 -14.3764 -14.3575 -14.3575 -14.3501 -14.3501 -14.3454 -14.3454 -14.3408 -14.3408 -12.6680 -12.6680 -11.8039 -11.8039 -11.7868 -11.7868 -11.0149 -11.0149 -10.9823 -10.9823 -10.9301 -10.9301 -10.8808 -10.8808 -10.8191 -10.8191 -10.2415 -10.2415 -10.0428 -10.0428 -10.0146 -10.0146 -9.6163 -9.6163 -3.9899 -3.9899 -1.8308 -1.8308 -1.8057 -1.8057 -0.1787 -0.1787 0.1244 0.1244 0.3010 0.3010 0.5223 0.5223 0.5861 0.5861 2.6266 2.6266 2.7023 2.7023 2.8681 2.8681 2.9932 2.9932 3.1303 3.1303 3.1778 3.1778 3.5372 3.5372 3.6335 3.6335 3.9293 3.9293 4.2893 4.2893 4.4192 4.4192 4.5995 4.5995 4.8733 4.8733 4.9820 4.9820 5.0693 5.0693 5.0739 5.0739 5.1255 5.1255 5.2884 5.2884 5.3285 5.3285 5.3573 5.3573 5.4301 5.4301 5.4368 5.4368 5.4851 5.4851 5.5364 5.5364 5.8254 5.8254 5.8559 5.8559 5.9906 5.9906 6.2327 6.2327 9.0180 9.0180 11.4288 11.4288 11.4447 11.4447 13.1601 13.1601 13.6103 13.6103 13.9534 13.9534 14.4510 14.4510 14.6692 14.6692 15.2624 15.2624 16.0588 16.0588 16.2288 16.2288 16.3385 16.3385 16.4671 16.4671 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 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 0.0000 0.0000 k = 0.2500 0.2474 0.2341 ( 14017 PWs) bands (ev): -42.4514 -42.4514 -42.4511 -42.4511 -42.4507 -42.4507 -42.4505 -42.4505 -14.5561 -14.5561 -14.5524 -14.5524 -14.5467 -14.5467 -14.5435 -14.5435 -14.3961 -14.3961 -14.3902 -14.3902 -14.3828 -14.3828 -14.3781 -14.3781 -14.3598 -14.3598 -14.3543 -14.3543 -14.3488 -14.3488 -14.3432 -14.3432 -12.5255 -12.5255 -12.1415 -12.1415 -11.6819 -11.6819 -11.3821 -11.3821 -10.9450 -10.9450 -10.9001 -10.9001 -10.5412 -10.5412 -10.4573 -10.4573 -10.2636 -10.2636 -10.1212 -10.1212 -10.0242 -10.0242 -9.8056 -9.8056 -3.6432 -3.6432 -2.6811 -2.6811 -1.6299 -1.6299 -1.0354 -1.0354 0.2519 0.2519 0.4456 0.4456 1.2818 1.2818 1.5652 1.5652 2.2294 2.2294 2.5931 2.5931 2.8685 2.8685 3.1314 3.1314 3.1773 3.1773 3.3920 3.3920 3.4597 3.4597 3.6296 3.6296 3.8399 3.8399 4.0097 4.0097 4.2630 4.2630 4.5142 4.5142 4.6359 4.6359 4.7955 4.7955 4.9835 4.9835 5.0905 5.0905 5.1977 5.1977 5.2884 5.2884 5.3443 5.3443 5.3879 5.3879 5.4295 5.4295 5.5434 5.5434 5.6631 5.6631 5.7220 5.7220 5.8388 5.8388 5.8787 5.8787 5.9779 5.9779 6.1272 6.1272 9.3944 9.3944 10.4797 10.4797 11.6434 11.6434 12.2926 12.2926 13.8668 13.8668 14.1689 14.1689 15.0298 15.0298 15.4399 15.4399 15.6133 15.6133 15.7712 15.7712 16.2246 16.2246 16.4240 16.4240 16.5942 16.5942 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 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 0.0000 0.0000 k = 0.2500-0.4948 0.0000 ( 13996 PWs) bands (ev): -42.4512 -42.4512 -42.4512 -42.4512 -42.4506 -42.4506 -42.4506 -42.4506 -14.5558 -14.5558 -14.5558 -14.5558 -14.5509 -14.5509 -14.5509 -14.5509 -14.3923 -14.3923 -14.3923 -14.3923 -14.3905 -14.3905 -14.3905 -14.3905 -14.3502 -14.3502 -14.3502 -14.3502 -14.3447 -14.3447 -14.3447 -14.3447 -12.2290 -12.2290 -12.2290 -12.2290 -11.4213 -11.4213 -11.4213 -11.4213 -10.8902 -10.8902 -10.8902 -10.8902 -10.7178 -10.7178 -10.7178 -10.7178 -10.5265 -10.5265 -10.5265 -10.5265 -9.7171 -9.7171 -9.7171 -9.7171 -2.8368 -2.8368 -2.8368 -2.8368 -0.9502 -0.9502 -0.9502 -0.9502 0.3671 0.3671 0.3671 0.3671 1.2833 1.2833 1.2833 1.2833 1.4078 1.4078 1.4078 1.4078 2.9990 2.9990 2.9990 2.9990 3.4786 3.4786 3.4786 3.4786 3.6671 3.6671 3.6671 3.6671 3.9958 3.9958 3.9958 3.9958 4.5494 4.5494 4.5494 4.5494 4.6261 4.6261 4.6261 4.6261 5.0486 5.0486 5.0486 5.0486 5.1565 5.1565 5.1565 5.1565 5.3967 5.3967 5.3967 5.3967 5.4136 5.4136 5.4136 5.4136 5.5569 5.5569 5.5569 5.5569 5.6354 5.6354 5.6354 5.6354 6.1034 6.1034 6.1034 6.1034 10.3616 10.3616 10.3616 10.3616 12.3737 12.3737 12.3737 12.3737 14.3210 14.3210 14.3210 14.3210 15.1050 15.1050 15.1050 15.1050 15.2227 15.2227 15.2227 15.2227 16.4243 16.4243 16.4243 16.4243 16.9928 16.9928 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 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 0.0000 0.0000 k = 0.2500-0.4948 0.2341 ( 13996 PWs) bands (ev): -42.4511 -42.4511 -42.4511 -42.4511 -42.4508 -42.4508 -42.4508 -42.4508 -14.5533 -14.5533 -14.5532 -14.5532 -14.5507 -14.5507 -14.5503 -14.5503 -14.3919 -14.3919 -14.3901 -14.3901 -14.3891 -14.3891 -14.3882 -14.3882 -14.3536 -14.3536 -14.3506 -14.3506 -14.3499 -14.3499 -14.3480 -14.3480 -12.1068 -12.1068 -12.1058 -12.1058 -11.7626 -11.7626 -11.7599 -11.7599 -10.7198 -10.7198 -10.7151 -10.7151 -10.6888 -10.6888 -10.6836 -10.6836 -10.3302 -10.3302 -10.3264 -10.3264 -9.8946 -9.8946 -9.8941 -9.8941 -2.5805 -2.5805 -2.5712 -2.5712 -1.7947 -1.7947 -1.7770 -1.7770 0.9201 0.9201 0.9598 0.9598 1.2556 1.2556 1.2702 1.2702 1.8807 1.8807 1.8955 1.8955 3.0419 3.0419 3.0427 3.0427 3.1966 3.1966 3.1977 3.1977 3.4696 3.4696 3.4704 3.4704 4.1431 4.1431 4.1477 4.1477 4.4075 4.4075 4.4096 4.4096 4.5794 4.5794 4.5831 4.5831 4.9567 4.9567 4.9613 4.9613 5.1638 5.1638 5.1734 5.1734 5.2267 5.2267 5.2277 5.2277 5.5802 5.5802 5.5871 5.5871 5.6360 5.6360 5.6374 5.6374 5.7383 5.7383 5.7482 5.7482 6.0200 6.0200 6.0217 6.0217 10.6315 10.6315 10.6496 10.6496 11.4799 11.4799 11.5140 11.5140 14.8854 14.8854 14.9042 14.9042 15.0897 15.0897 15.1241 15.1241 15.6178 15.6178 15.6730 15.6730 16.5856 16.5856 16.5983 16.5983 16.8116 16.8116 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 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14042 PWs) bands (ev): -42.4513 -42.4513 -42.4513 -42.4513 -42.4506 -42.4506 -42.4506 -42.4506 -14.5563 -14.5563 -14.5563 -14.5563 -14.5440 -14.5440 -14.5440 -14.5440 -14.3927 -14.3927 -14.3927 -14.3927 -14.3857 -14.3857 -14.3857 -14.3857 -14.3545 -14.3545 -14.3545 -14.3545 -14.3483 -14.3483 -14.3483 -14.3483 -12.3509 -12.3509 -12.3509 -12.3509 -11.5771 -11.5771 -11.5771 -11.5771 -10.8879 -10.8879 -10.8879 -10.8879 -10.3357 -10.3357 -10.3357 -10.3357 -10.2726 -10.2726 -10.2726 -10.2726 -9.9480 -9.9480 -9.9480 -9.9480 -3.2591 -3.2591 -3.2591 -3.2591 -1.4541 -1.4541 -1.4541 -1.4541 0.3534 0.3534 0.3534 0.3534 1.7794 1.7794 1.7794 1.7794 2.2579 2.2579 2.2579 2.2579 3.0966 3.0966 3.0966 3.0966 3.1788 3.1788 3.1788 3.1788 3.5860 3.5860 3.5860 3.5860 3.7608 3.7608 3.7608 3.7608 4.4042 4.4042 4.4042 4.4042 4.6713 4.6713 4.6713 4.6713 5.1489 5.1489 5.1489 5.1489 5.2950 5.2950 5.2950 5.2950 5.3699 5.3699 5.3699 5.3699 5.5370 5.5370 5.5370 5.5370 5.8599 5.8599 5.8599 5.8599 5.9162 5.9162 5.9162 5.9162 6.0222 6.0222 6.0222 6.0222 9.7357 9.7357 9.7357 9.7357 11.7811 11.7811 11.7811 11.7811 13.8247 13.8247 13.8247 13.8247 15.5378 15.5378 15.5378 15.5378 15.7795 15.7795 15.7795 15.7795 16.3620 16.3620 16.3621 16.3621 16.7323 16.7324 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 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 0.0000 0.0000 k =-0.5000 0.0000 0.2341 ( 14056 PWs) bands (ev): -42.4512 -42.4512 -42.4512 -42.4512 -42.4507 -42.4507 -42.4507 -42.4507 -14.5553 -14.5553 -14.5551 -14.5551 -14.5436 -14.5436 -14.5429 -14.5429 -14.3907 -14.3907 -14.3903 -14.3903 -14.3838 -14.3838 -14.3810 -14.3810 -14.3623 -14.3623 -14.3587 -14.3587 -14.3504 -14.3504 -14.3496 -14.3496 -12.2265 -12.2265 -12.2259 -12.2259 -11.8856 -11.8856 -11.8840 -11.8840 -10.5464 -10.5464 -10.5432 -10.5432 -10.3339 -10.3339 -10.3238 -10.3238 -10.2799 -10.2799 -10.2738 -10.2738 -10.1055 -10.1055 -10.0933 -10.0933 -3.0025 -3.0025 -2.9897 -2.9897 -2.2252 -2.2252 -2.2034 -2.2034 1.2701 1.2701 1.3249 1.3249 1.8277 1.8277 1.8715 1.8715 2.1629 2.1629 2.1675 2.1675 2.6087 2.6087 2.6138 2.6138 3.3370 3.3370 3.3399 3.3399 3.5685 3.5685 3.5728 3.5728 3.9681 3.9681 3.9714 3.9714 4.2766 4.2766 4.2810 4.2810 4.5134 4.5134 4.5160 4.5160 4.5754 4.5754 4.5765 4.5765 5.5166 5.5166 5.5214 5.5214 5.5993 5.5993 5.5996 5.5996 5.7070 5.7070 5.7077 5.7077 5.8623 5.8623 5.8644 5.8644 5.9281 5.9281 5.9295 5.9295 6.0154 6.0154 6.0162 6.0162 9.9881 9.9881 10.0248 10.0248 10.8681 10.8681 10.9304 10.9304 14.5236 14.5236 14.5736 14.5736 15.3660 15.3660 15.3892 15.3892 16.0438 16.0438 16.1021 16.1021 16.2837 16.2837 16.3404 16.3404 16.7708 16.7709 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 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 0.0000 0.0000 k =-0.5000 0.2474 0.0000 ( 14032 PWs) bands (ev): -42.4512 -42.4512 -42.4512 -42.4512 -42.4506 -42.4506 -42.4506 -42.4506 -14.5595 -14.5595 -14.5595 -14.5595 -14.5495 -14.5495 -14.5495 -14.5495 -14.3983 -14.3983 -14.3983 -14.3983 -14.3873 -14.3873 -14.3873 -14.3873 -14.3519 -14.3519 -14.3519 -14.3519 -14.3427 -14.3427 -14.3427 -14.3427 -12.2267 -12.2267 -12.2267 -12.2267 -11.4329 -11.4329 -11.4329 -11.4329 -10.8892 -10.8892 -10.8892 -10.8892 -10.7072 -10.7072 -10.7072 -10.7072 -10.5062 -10.5062 -10.5062 -10.5062 -9.7201 -9.7201 -9.7201 -9.7201 -2.8840 -2.8840 -2.8840 -2.8840 -1.0135 -1.0135 -1.0135 -1.0135 0.3556 0.3556 0.3556 0.3556 1.3192 1.3192 1.3192 1.3192 1.4427 1.4427 1.4427 1.4427 2.9631 2.9631 2.9631 2.9631 3.4660 3.4660 3.4660 3.4660 3.6787 3.6787 3.6787 3.6787 3.9448 3.9448 3.9448 3.9448 4.5815 4.5815 4.5815 4.5815 4.6022 4.6022 4.6022 4.6022 5.1167 5.1167 5.1167 5.1167 5.3215 5.3215 5.3215 5.3215 5.4295 5.4295 5.4295 5.4295 5.4554 5.4554 5.4554 5.4554 5.5624 5.5624 5.5624 5.5624 5.6043 5.6043 5.6043 5.6043 6.1574 6.1574 6.1574 6.1574 10.2443 10.2443 10.2443 10.2443 12.2894 12.2894 12.2894 12.2894 14.0140 14.0140 14.0140 14.0140 15.0561 15.0561 15.0561 15.0561 15.4389 15.4389 15.4389 15.4389 16.5743 16.5743 16.5743 16.5743 16.8994 16.8994 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 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 0.0000 0.0000 k =-0.5000 0.2474 0.2341 ( 14008 PWs) bands (ev): -42.4511 -42.4511 -42.4511 -42.4511 -42.4507 -42.4507 -42.4507 -42.4507 -14.5575 -14.5575 -14.5572 -14.5572 -14.5488 -14.5488 -14.5483 -14.5483 -14.3974 -14.3974 -14.3970 -14.3970 -14.3860 -14.3860 -14.3845 -14.3845 -14.3566 -14.3566 -14.3541 -14.3541 -14.3459 -14.3459 -14.3450 -14.3450 -12.1055 -12.1055 -12.1050 -12.1050 -11.7648 -11.7648 -11.7635 -11.7635 -10.7166 -10.7166 -10.7109 -10.7109 -10.6845 -10.6845 -10.6783 -10.6783 -10.3187 -10.3187 -10.3140 -10.3140 -9.8948 -9.8948 -9.8913 -9.8913 -2.6297 -2.6297 -2.6188 -2.6188 -1.8483 -1.8483 -1.8279 -1.8279 0.9402 0.9402 0.9854 0.9854 1.2817 1.2817 1.3080 1.3080 1.8741 1.8741 1.8777 1.8777 3.0743 3.0743 3.0771 3.0771 3.1624 3.1624 3.1720 3.1720 3.4391 3.4391 3.4405 3.4405 4.0892 4.0892 4.0924 4.0924 4.3716 4.3716 4.3731 4.3731 4.5465 4.5465 4.5491 4.5491 4.9454 4.9454 4.9484 4.9484 5.3558 5.3558 5.3670 5.3670 5.4694 5.4694 5.4753 5.4753 5.5164 5.5164 5.5169 5.5169 5.6396 5.6396 5.6399 5.6399 5.7511 5.7511 5.7574 5.7574 6.0670 6.0670 6.0693 6.0693 10.5163 10.5163 10.5440 10.5440 11.3792 11.3792 11.4308 11.4308 14.5973 14.5973 14.6372 14.6372 15.0084 15.0084 15.0979 15.0979 15.6466 15.6466 15.8384 15.8384 16.5442 16.5442 16.6068 16.6068 16.9037 16.9038 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 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 0.0000 0.0000 k =-0.5000-0.4948 0.0000 ( 14024 PWs) bands (ev): -42.4512 -42.4512 -42.4512 -42.4512 -42.4506 -42.4506 -42.4506 -42.4506 -14.5647 -14.5647 -14.5647 -14.5647 -14.5531 -14.5531 -14.5531 -14.5531 -14.3963 -14.3963 -14.3963 -14.3963 -14.3958 -14.3958 -14.3958 -14.3958 -14.3471 -14.3471 -14.3471 -14.3471 -14.3399 -14.3399 -14.3399 -14.3399 -12.0588 -12.0588 -12.0588 -12.0588 -11.1335 -11.1335 -11.1335 -11.1335 -11.0530 -11.0530 -11.0530 -11.0530 -10.9030 -10.9030 -10.9030 -10.9030 -10.8371 -10.8371 -10.8371 -10.8371 -9.6021 -9.6021 -9.6021 -9.6021 -2.4283 -2.4283 -2.4283 -2.4283 -0.0960 -0.0960 -0.0960 -0.0960 0.2230 0.2230 0.2230 0.2230 0.4689 0.4689 0.4689 0.4689 0.7795 0.7795 0.7795 0.7795 2.8583 2.8583 2.8583 2.8583 3.3787 3.3787 3.3787 3.3787 4.0921 4.0921 4.0921 4.0921 4.2154 4.2154 4.2154 4.2154 4.5091 4.5091 4.5091 4.5091 4.8496 4.8496 4.8496 4.8496 4.9537 4.9537 4.9537 4.9537 4.9541 4.9541 4.9541 4.9541 5.3507 5.3507 5.3507 5.3507 5.3823 5.3823 5.3823 5.3823 5.4848 5.4848 5.4848 5.4848 5.5067 5.5067 5.5067 5.5067 6.2368 6.2368 6.2368 6.2368 10.7856 10.7856 10.7856 10.7856 13.0505 13.0505 13.0505 13.0505 14.0174 14.0174 14.0174 14.0174 14.5238 14.5238 14.5238 14.5238 15.2164 15.2164 15.2164 15.2164 16.4537 16.4537 16.4537 16.4537 17.2443 17.2444 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 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 0.0000 0.0000 k =-0.5000-0.4948 0.2341 ( 14000 PWs) bands (ev): -42.4511 -42.4511 -42.4511 -42.4511 -42.4508 -42.4508 -42.4508 -42.4508 -14.5598 -14.5598 -14.5598 -14.5598 -14.5539 -14.5539 -14.5539 -14.5539 -14.3956 -14.3956 -14.3956 -14.3956 -14.3949 -14.3949 -14.3949 -14.3949 -14.3480 -14.3480 -14.3480 -14.3480 -14.3442 -14.3442 -14.3442 -14.3442 -11.9394 -11.9394 -11.9394 -11.9394 -11.5854 -11.5854 -11.5854 -11.5854 -11.0000 -11.0000 -11.0000 -11.0000 -10.9280 -10.9280 -10.9280 -10.9280 -10.3261 -10.3261 -10.3261 -10.3261 -9.8030 -9.8030 -9.8030 -9.8030 -2.1592 -2.1592 -2.1592 -2.1592 -1.3129 -1.3129 -1.3129 -1.3129 0.4245 0.4245 0.4245 0.4245 0.6391 0.6391 0.6391 0.6391 1.8970 1.8970 1.8970 1.8970 3.0414 3.0414 3.0414 3.0414 3.2571 3.2571 3.2571 3.2571 3.3952 3.3952 3.3952 3.3952 4.2167 4.2167 4.2167 4.2167 4.4827 4.4827 4.4827 4.4827 4.9048 4.9048 4.9048 4.9048 4.9312 4.9312 4.9312 4.9312 5.0617 5.0617 5.0617 5.0617 5.2732 5.2732 5.2732 5.2732 5.4174 5.4174 5.4174 5.4174 5.4704 5.4704 5.4704 5.4704 5.6657 5.6657 5.6657 5.6657 6.0953 6.0953 6.0953 6.0953 11.0941 11.0941 11.0941 11.0941 12.0064 12.0064 12.0064 12.0064 14.3786 14.3786 14.3786 14.3786 14.7597 14.7597 14.7597 14.7597 15.7096 15.7096 15.7096 15.7096 16.5497 16.5497 16.5497 16.5497 17.2515 17.2515 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 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 0.0000 0.0000 the Fermi energy is 7.0079 ev ! total energy = -858.25255707 Ry Harris-Foulkes estimate = -858.25255707 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -354.18098331 Ry hartree contribution = 255.22751118 Ry xc contribution = -199.94995781 Ry ewald contribution = -559.34912712 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file NaSbO3.save init_run : 6.19s CPU 6.31s WALL ( 1 calls) electrons : 599.12s CPU 603.92s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 5.74s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 524.42s CPU 528.47s WALL ( 32 calls) sum_band : 71.61s CPU 72.29s WALL ( 32 calls) v_of_rho : 0.30s CPU 0.29s WALL ( 33 calls) v_h : 0.03s CPU 0.03s WALL ( 33 calls) v_xc : 0.27s CPU 0.26s WALL ( 33 calls) newd : 2.30s CPU 2.33s WALL ( 33 calls) mix_rho : 0.28s CPU 0.29s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.65s WALL ( 1170 calls) cegterg : 515.86s CPU 519.69s WALL ( 576 calls) Called by sum_band: sum_band:bec : 4.30s CPU 4.23s WALL ( 576 calls) addusdens : 1.18s CPU 1.20s WALL ( 32 calls) Called by *egterg: h_psi : 332.82s CPU 336.23s WALL ( 2239 calls) s_psi : 21.77s CPU 21.85s WALL ( 2239 calls) g_psi : 0.43s CPU 0.36s WALL ( 1645 calls) cdiaghg : 115.30s CPU 115.76s WALL ( 2221 calls) cegterg:over : 19.98s CPU 19.98s WALL ( 1645 calls) cegterg:upda : 12.62s CPU 12.56s WALL ( 1645 calls) cegterg:last : 5.32s CPU 5.30s WALL ( 576 calls) cdiaghg:chol : 4.34s CPU 4.52s WALL ( 2221 calls) cdiaghg:inve : 3.63s CPU 3.56s WALL ( 2221 calls) cdiaghg:para : 7.91s CPU 7.99s WALL ( 4442 calls) Called by h_psi: h_psi:vloc : 292.17s CPU 295.60s WALL ( 2239 calls) h_psi:vnl : 40.02s CPU 40.07s WALL ( 2239 calls) add_vuspsi : 18.76s CPU 18.72s WALL ( 2239 calls) General routines calbec : 29.46s CPU 29.63s WALL ( 2815 calls) fft : 0.82s CPU 0.84s WALL ( 1007 calls) ffts : 0.20s CPU 0.20s WALL ( 260 calls) fftw : 338.90s CPU 342.45s WALL ( 1090004 calls) interpolate : 0.44s CPU 0.44s WALL ( 260 calls) Parallel routines fft_scatter : 230.31s CPU 232.24s WALL ( 1091271 calls) PWSCF : 10m17.85s CPU 10m26.27s WALL This run was terminated on: 7:49:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=