Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 81 64 17 4097 2907 409 Max 82 65 18 4103 2928 415 Sum 5851 4675 1261 295101 210031 29627 bravais-lattice index = 14 lattice parameter (alat) = 14.5289 a.u. unit-cell volume = 2168.6261 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.528916 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 295101 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 210031 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 744, 96) NL pseudopotentials 2.25 Mb ( 372, 396) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4098) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.36 Mb ( 744, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.16 Mb ( 396, 2, 96) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.90219, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 159.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.4 total cpu time spent up to now is 35.3 secs total energy = -444.31136793 Ry Harris-Foulkes estimate = -444.83804202 Ry estimated scf accuracy < 0.69881585 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 3.8 total cpu time spent up to now is 52.7 secs total energy = -442.85798404 Ry Harris-Foulkes estimate = -445.16115059 Ry estimated scf accuracy < 10.07911901 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 5.6 total cpu time spent up to now is 69.4 secs total energy = -444.65915908 Ry Harris-Foulkes estimate = -444.72580514 Ry estimated scf accuracy < 0.29394624 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 2.8 total cpu time spent up to now is 81.3 secs total energy = -444.64279502 Ry Harris-Foulkes estimate = -444.66959100 Ry estimated scf accuracy < 0.13597142 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 4.1 total cpu time spent up to now is 94.6 secs total energy = -444.63160032 Ry Harris-Foulkes estimate = -444.64690425 Ry estimated scf accuracy < 0.05895654 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 3.8 total cpu time spent up to now is 107.4 secs total energy = -444.63156044 Ry Harris-Foulkes estimate = -444.63505661 Ry estimated scf accuracy < 0.01153542 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.44E-05, avg # of iterations = 8.7 total cpu time spent up to now is 125.3 secs total energy = -444.63220359 Ry Harris-Foulkes estimate = -444.63268453 Ry estimated scf accuracy < 0.00107754 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.35E-06, avg # of iterations = 12.9 total cpu time spent up to now is 143.4 secs total energy = -444.63247006 Ry Harris-Foulkes estimate = -444.63247627 Ry estimated scf accuracy < 0.00004938 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 4.7 total cpu time spent up to now is 158.2 secs total energy = -444.63246911 Ry Harris-Foulkes estimate = -444.63247773 Ry estimated scf accuracy < 0.00002580 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 170.0 secs total energy = -444.63247190 Ry Harris-Foulkes estimate = -444.63247227 Ry estimated scf accuracy < 0.00000081 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.8 total cpu time spent up to now is 185.9 secs total energy = -444.63247230 Ry Harris-Foulkes estimate = -444.63247233 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.7 total cpu time spent up to now is 199.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26229 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7073 -24.7073 -15.7883 -15.7883 -15.7737 -15.7737 -10.8738 -10.8738 -10.7782 -10.7782 -10.7624 -10.7624 -10.7624 -10.7624 -10.5586 -10.5586 -10.5586 -10.5586 -8.3438 -8.3438 -8.1020 -8.1020 -8.1020 -8.1020 -4.6194 -4.6194 -4.5419 -4.5419 -3.2438 -3.2438 -3.2438 -3.2438 -3.1119 -3.1119 -3.1119 -3.1119 -0.6240 -0.6240 0.4825 0.4825 0.4825 0.4825 0.5417 0.5417 0.5549 0.5549 0.5549 0.5549 0.6140 0.6140 0.6986 0.6986 0.6986 0.6986 1.4095 1.4095 1.4095 1.4095 1.4649 1.4649 1.6395 1.6395 1.7938 1.7938 1.7938 1.7938 1.8748 1.8748 1.9393 1.9393 1.9393 1.9393 5.1685 5.1685 5.1685 5.1685 5.1891 5.1891 6.2622 6.2622 6.2622 6.2622 7.4856 7.4856 8.3050 8.3050 8.3050 8.3051 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 26212 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7857 -15.7857 -15.7753 -15.7753 -10.9199 -10.9199 -10.7641 -10.7641 -10.7536 -10.7536 -10.7226 -10.7226 -10.5712 -10.5712 -10.5704 -10.5704 -8.3478 -8.3478 -8.1116 -8.1116 -8.0993 -8.0993 -4.5901 -4.5901 -4.5359 -4.5359 -3.2077 -3.2077 -3.1766 -3.1766 -3.1134 -3.1134 -3.0854 -3.0854 -0.4386 -0.4386 0.3735 0.3735 0.5082 0.5082 0.5126 0.5126 0.5805 0.5805 0.5827 0.5827 0.6159 0.6159 0.7026 0.7026 0.7490 0.7490 1.2759 1.2759 1.2953 1.2953 1.3852 1.3852 1.4956 1.4956 1.6352 1.6352 1.7149 1.7149 1.7615 1.7615 1.8192 1.8192 1.8514 1.8514 5.2127 5.2127 5.2230 5.2230 5.2419 5.2419 6.3107 6.3107 6.3127 6.3127 8.0076 8.0076 8.6534 8.6534 8.6592 8.6592 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 26272 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7801 -15.7801 -15.7800 -15.7800 -10.9511 -10.9511 -10.7531 -10.7531 -10.7435 -10.7435 -10.6932 -10.6932 -10.5851 -10.5851 -10.5835 -10.5835 -8.3526 -8.3526 -8.1204 -8.1204 -8.0966 -8.0966 -4.5455 -4.5455 -4.5452 -4.5452 -3.1442 -3.1442 -3.1418 -3.1418 -3.0822 -3.0822 -3.0811 -3.0811 -0.1144 -0.1144 0.0855 0.0855 0.5343 0.5343 0.5545 0.5545 0.6056 0.6056 0.6126 0.6126 0.6528 0.6528 0.8276 0.8276 0.8506 0.8506 0.9574 0.9574 1.0865 1.0865 1.0960 1.0960 1.5892 1.5892 1.5994 1.5994 1.6319 1.6319 1.6669 1.6669 1.6699 1.6699 1.7028 1.7028 5.2516 5.2516 5.2715 5.2715 5.2901 5.2901 6.3606 6.3606 6.3643 6.3643 8.8262 8.8262 8.8692 8.8692 9.1922 9.1931 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 26212 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7857 -15.7857 -15.7753 -15.7753 -10.9199 -10.9199 -10.7641 -10.7641 -10.7536 -10.7536 -10.7226 -10.7226 -10.5712 -10.5712 -10.5704 -10.5704 -8.3478 -8.3478 -8.1116 -8.1116 -8.0993 -8.0993 -4.5901 -4.5901 -4.5359 -4.5359 -3.2077 -3.2077 -3.1766 -3.1766 -3.1134 -3.1134 -3.0854 -3.0854 -0.4386 -0.4386 0.3735 0.3735 0.5082 0.5082 0.5126 0.5126 0.5805 0.5805 0.5827 0.5827 0.6159 0.6159 0.7026 0.7026 0.7490 0.7490 1.2759 1.2759 1.2953 1.2953 1.3852 1.3852 1.4956 1.4956 1.6352 1.6352 1.7149 1.7149 1.7615 1.7615 1.8192 1.8192 1.8514 1.8514 5.2127 5.2127 5.2230 5.2230 5.2419 5.2419 6.3107 6.3107 6.3127 6.3127 8.0076 8.0076 8.6534 8.6579 8.6592 8.9336 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 26197 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7853 -15.7853 -15.7755 -15.7755 -10.8971 -10.8971 -10.7772 -10.7772 -10.7668 -10.7668 -10.7107 -10.7107 -10.6009 -10.6009 -10.5568 -10.5568 -8.3457 -8.3457 -8.1065 -8.1065 -8.1012 -8.1012 -4.5821 -4.5821 -4.5318 -4.5318 -3.1956 -3.1956 -3.1597 -3.1597 -3.0923 -3.0923 -3.0919 -3.0919 -0.4386 -0.4386 0.3476 0.3476 0.4577 0.4577 0.5187 0.5187 0.5608 0.5608 0.5762 0.5762 0.6272 0.6272 0.7625 0.7625 0.7925 0.7925 1.3064 1.3064 1.3321 1.3321 1.3358 1.3358 1.3772 1.3772 1.6193 1.6193 1.6777 1.6777 1.6985 1.6985 1.7267 1.7267 1.9143 1.9143 5.1771 5.1771 5.2642 5.2642 5.2811 5.2811 6.2630 6.2630 6.2745 6.2745 8.1750 8.1750 8.7626 8.7911 8.7911 9.0914 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 26190 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7816 -15.7816 -15.7782 -15.7782 -10.9075 -10.9075 -10.7670 -10.7670 -10.7579 -10.7579 -10.6950 -10.6950 -10.6265 -10.6265 -10.5687 -10.5687 -8.3466 -8.3466 -8.1105 -8.1105 -8.0983 -8.0983 -4.5475 -4.5475 -4.5305 -4.5305 -3.1433 -3.1433 -3.1030 -3.1030 -3.0876 -3.0876 -3.0717 -3.0717 -0.2406 -0.2406 0.1400 0.1400 0.4520 0.4520 0.5207 0.5207 0.5684 0.5684 0.6241 0.6241 0.6716 0.6716 0.7744 0.7744 0.8767 0.8767 1.1235 1.1235 1.1383 1.1383 1.3167 1.3167 1.4660 1.4660 1.4970 1.4970 1.5113 1.5113 1.5612 1.5612 1.6028 1.6028 1.8221 1.8221 5.2254 5.2254 5.3040 5.3040 5.3237 5.3237 6.2293 6.2293 6.3124 6.3124 8.9168 8.9168 9.2562 9.2569 9.2957 9.4674 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 26211 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7825 -15.7825 -15.7776 -15.7776 -10.9245 -10.9245 -10.7732 -10.7732 -10.7475 -10.7475 -10.6928 -10.6928 -10.5925 -10.5925 -10.5842 -10.5842 -8.3486 -8.3486 -8.1136 -8.1136 -8.0984 -8.0984 -4.5577 -4.5577 -4.5325 -4.5325 -3.1559 -3.1559 -3.1130 -3.1130 -3.1092 -3.1092 -3.0729 -3.0729 -0.2522 -0.2522 0.1824 0.1824 0.5204 0.5204 0.5373 0.5373 0.5706 0.5706 0.6204 0.6204 0.6423 0.6423 0.7553 0.7553 0.7748 0.7748 1.0728 1.0728 1.2540 1.2540 1.2918 1.2918 1.4387 1.4387 1.5300 1.5300 1.6043 1.6043 1.6719 1.6719 1.6824 1.6824 1.7507 1.7507 5.2574 5.2574 5.2675 5.2675 5.2892 5.2892 6.2509 6.2509 6.3608 6.3608 8.6852 8.6852 9.0337 9.0337 9.2751 9.2752 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 26272 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7801 -15.7801 -15.7800 -15.7800 -10.9511 -10.9511 -10.7531 -10.7531 -10.7435 -10.7435 -10.6932 -10.6932 -10.5851 -10.5851 -10.5835 -10.5835 -8.3526 -8.3526 -8.1204 -8.1204 -8.0966 -8.0966 -4.5455 -4.5455 -4.5452 -4.5452 -3.1442 -3.1442 -3.1418 -3.1418 -3.0822 -3.0822 -3.0811 -3.0811 -0.1144 -0.1144 0.0855 0.0855 0.5343 0.5343 0.5545 0.5545 0.6056 0.6056 0.6126 0.6126 0.6528 0.6528 0.8276 0.8276 0.8506 0.8506 0.9574 0.9574 1.0865 1.0865 1.0960 1.0960 1.5892 1.5892 1.5994 1.5994 1.6319 1.6319 1.6669 1.6669 1.6699 1.6699 1.7028 1.7028 5.2516 5.2516 5.2715 5.2715 5.2901 5.2901 6.3606 6.3606 6.3643 6.3643 8.8262 8.8262 8.8692 8.8692 9.1921 9.1925 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 26190 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7816 -15.7816 -15.7782 -15.7782 -10.9075 -10.9075 -10.7670 -10.7670 -10.7579 -10.7579 -10.6950 -10.6950 -10.6265 -10.6265 -10.5687 -10.5687 -8.3466 -8.3466 -8.1105 -8.1105 -8.0983 -8.0983 -4.5475 -4.5475 -4.5305 -4.5305 -3.1433 -3.1433 -3.1030 -3.1030 -3.0876 -3.0876 -3.0717 -3.0717 -0.2406 -0.2406 0.1400 0.1400 0.4520 0.4520 0.5207 0.5207 0.5684 0.5684 0.6241 0.6241 0.6716 0.6716 0.7744 0.7744 0.8767 0.8767 1.1235 1.1235 1.1383 1.1383 1.3167 1.3167 1.4660 1.4660 1.4970 1.4970 1.5113 1.5113 1.5612 1.5612 1.6028 1.6028 1.8221 1.8221 5.2254 5.2254 5.3040 5.3040 5.3237 5.3237 6.2293 6.2293 6.3124 6.3124 8.9168 8.9168 9.2562 9.2571 9.2958 9.4675 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 26238 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7822 -15.7822 -15.7773 -15.7773 -10.8130 -10.8130 -10.7834 -10.7834 -10.7712 -10.7712 -10.7672 -10.7672 -10.6456 -10.6456 -10.5551 -10.5551 -8.3414 -8.3414 -8.1005 -8.1005 -8.0994 -8.0994 -4.5444 -4.5444 -4.5215 -4.5215 -3.1462 -3.1462 -3.0718 -3.0718 -3.0716 -3.0716 -3.0686 -3.0686 -0.3384 -0.3384 0.1626 0.1626 0.3100 0.3100 0.4884 0.4884 0.5654 0.5654 0.6160 0.6160 0.7504 0.7504 0.9296 0.9296 0.9610 0.9610 1.1455 1.1455 1.2795 1.2795 1.2806 1.2806 1.3288 1.3288 1.3480 1.3480 1.3541 1.3541 1.5472 1.5472 1.6223 1.6223 1.9055 1.9055 5.1807 5.1807 5.3427 5.3427 5.3614 5.3614 6.1068 6.1068 6.2639 6.2639 9.0098 9.0098 9.2722 9.2722 9.3347 9.3347 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 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 26190 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7816 -15.7816 -15.7782 -15.7782 -10.9075 -10.9075 -10.7670 -10.7670 -10.7579 -10.7579 -10.6950 -10.6950 -10.6265 -10.6265 -10.5687 -10.5687 -8.3466 -8.3466 -8.1105 -8.1105 -8.0983 -8.0983 -4.5475 -4.5475 -4.5305 -4.5305 -3.1433 -3.1433 -3.1030 -3.1030 -3.0876 -3.0876 -3.0717 -3.0717 -0.2406 -0.2406 0.1400 0.1400 0.4520 0.4520 0.5207 0.5207 0.5684 0.5684 0.6241 0.6241 0.6716 0.6716 0.7744 0.7744 0.8767 0.8767 1.1235 1.1235 1.1383 1.1383 1.3167 1.3167 1.4660 1.4660 1.4970 1.4970 1.5113 1.5113 1.5612 1.5612 1.6028 1.6028 1.8221 1.8221 5.2254 5.2254 5.3040 5.3040 5.3237 5.3237 6.2293 6.2293 6.3124 6.3124 8.9168 8.9169 9.2562 9.2570 9.2958 9.4674 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 26211 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7825 -15.7825 -15.7776 -15.7776 -10.9245 -10.9245 -10.7732 -10.7732 -10.7475 -10.7475 -10.6928 -10.6928 -10.5925 -10.5925 -10.5842 -10.5842 -8.3486 -8.3486 -8.1136 -8.1136 -8.0984 -8.0984 -4.5577 -4.5577 -4.5325 -4.5325 -3.1559 -3.1559 -3.1130 -3.1130 -3.1092 -3.1092 -3.0729 -3.0729 -0.2522 -0.2522 0.1824 0.1824 0.5204 0.5204 0.5373 0.5373 0.5706 0.5706 0.6204 0.6204 0.6423 0.6423 0.7553 0.7553 0.7748 0.7748 1.0728 1.0728 1.2540 1.2540 1.2918 1.2918 1.4387 1.4387 1.5300 1.5300 1.6043 1.6043 1.6719 1.6719 1.6824 1.6824 1.7507 1.7507 5.2574 5.2574 5.2675 5.2675 5.2892 5.2892 6.2509 6.2509 6.3608 6.3608 8.6852 8.6852 9.0337 9.0337 9.2752 9.2752 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 26204 PWs) bands (ev): -47.2653 -47.2653 -26.1278 -26.1278 -25.6126 -25.6126 -25.6126 -25.6126 -24.7072 -24.7072 -15.7798 -15.7798 -15.7798 -15.7798 -10.8838 -10.8838 -10.7768 -10.7768 -10.7688 -10.7688 -10.6829 -10.6829 -10.6466 -10.6466 -10.5717 -10.5717 -8.3445 -8.3445 -8.1059 -8.1059 -8.0997 -8.0997 -4.5335 -4.5335 -4.5322 -4.5322 -3.1109 -3.1109 -3.1084 -3.1084 -3.0722 -3.0722 -3.0691 -3.0691 -0.2186 -0.2186 0.0933 0.0933 0.4906 0.4906 0.5106 0.5106 0.5472 0.5472 0.5883 0.5883 0.6675 0.6675 0.6895 0.6895 0.9593 0.9593 1.2555 1.2555 1.2574 1.2574 1.2983 1.2983 1.3622 1.3622 1.3651 1.3651 1.4302 1.4302 1.4669 1.4669 1.7149 1.7149 1.7246 1.7246 5.2631 5.2631 5.2772 5.2772 5.3537 5.3537 6.1466 6.1466 6.3274 6.3274 9.3915 9.3915 9.4960 9.4960 9.4964 9.4965 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 0.0000 0.0000 the Fermi energy is 2.4216 ev ! total energy = -444.63247232 Ry Harris-Foulkes estimate = -444.63247232 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.27998976 Ry hartree contribution = 97.24476844 Ry xc contribution = -106.51035003 Ry ewald contribution = -293.08690097 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2KScCl6.save init_run : 5.07s CPU 5.32s WALL ( 1 calls) electrons : 183.59s CPU 188.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.97s CPU 4.05s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 153.32s CPU 155.93s WALL ( 13 calls) sum_band : 25.28s CPU 26.70s WALL ( 13 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 13 calls) v_h : 0.04s CPU 0.03s WALL ( 13 calls) v_xc : 0.19s CPU 0.21s WALL ( 13 calls) newd : 4.74s CPU 6.09s WALL ( 13 calls) mix_rho : 0.18s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.55s WALL ( 351 calls) cegterg : 144.40s CPU 146.75s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.64s WALL ( 169 calls) addusdens : 1.47s CPU 2.71s WALL ( 13 calls) Called by *egterg: h_psi : 108.64s CPU 109.51s WALL ( 985 calls) s_psi : 4.85s CPU 4.86s WALL ( 985 calls) g_psi : 0.12s CPU 0.11s WALL ( 803 calls) cdiaghg : 22.29s CPU 22.33s WALL ( 959 calls) cegterg:over : 4.33s CPU 4.34s WALL ( 803 calls) cegterg:upda : 3.89s CPU 3.94s WALL ( 803 calls) cegterg:last : 1.26s CPU 1.28s WALL ( 169 calls) cdiaghg:chol : 1.03s CPU 0.95s WALL ( 959 calls) cdiaghg:inve : 0.59s CPU 0.64s WALL ( 959 calls) cdiaghg:para : 1.40s CPU 1.50s WALL ( 1918 calls) Called by h_psi: h_psi:vloc : 95.58s CPU 96.36s WALL ( 985 calls) h_psi:vnl : 12.91s CPU 12.96s WALL ( 985 calls) add_vuspsi : 6.75s CPU 6.82s WALL ( 985 calls) General routines calbec : 8.32s CPU 8.30s WALL ( 1154 calls) fft : 0.59s CPU 0.63s WALL ( 397 calls) ffts : 0.13s CPU 0.13s WALL ( 104 calls) fftw : 109.77s CPU 110.51s WALL ( 194876 calls) interpolate : 0.28s CPU 0.29s WALL ( 104 calls) Parallel routines fft_scatter : 55.96s CPU 56.18s WALL ( 195377 calls) PWSCF : 3m17.42s CPU 3m28.08s WALL This run was terminated on: 8: 2:20 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=