Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 29 8 9635 1237 186 Max 116 30 9 9639 1268 195 Sum 4149 1057 293 346929 45039 6797 bravais-lattice index = 14 lattice parameter (alat) = 9.0140 a.u. unit-cell volume = 1271.9597 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 639.0000 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)= 9.013993 celldm(2)= 1.000000 celldm(3)= 1.736688 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.736688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.575809 ) PseudoPot. # 1 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. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 K 9.00 39.09830 K( 1.00) Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1919363), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1919363), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1919363), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1919363), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1919363), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1919363), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1919363), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1919363), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1919363), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1919363), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1919363), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1919363), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1919363), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1919363), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1919363), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 346929 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 45039 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 332, 62) NL pseudopotentials 0.52 Mb ( 166, 204) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 9638) G-vector shells 0.04 Mb ( 4634) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 332, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 51.95344, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 4.8 total cpu time spent up to now is 15.7 secs total energy = -358.18027657 Ry Harris-Foulkes estimate = -358.28494569 Ry estimated scf accuracy < 0.15711938 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 5.0 total cpu time spent up to now is 22.5 secs total energy = -358.17314862 Ry Harris-Foulkes estimate = -358.30494941 Ry estimated scf accuracy < 0.29493335 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 4.0 total cpu time spent up to now is 27.8 secs total energy = -358.24046781 Ry Harris-Foulkes estimate = -358.24665005 Ry estimated scf accuracy < 0.01623206 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 3.0 total cpu time spent up to now is 32.9 secs total energy = -358.24415071 Ry Harris-Foulkes estimate = -358.24449564 Ry estimated scf accuracy < 0.00102255 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 5.9 total cpu time spent up to now is 39.7 secs total energy = -358.24441115 Ry Harris-Foulkes estimate = -358.24444648 Ry estimated scf accuracy < 0.00009641 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.4 total cpu time spent up to now is 45.0 secs total energy = -358.24443538 Ry Harris-Foulkes estimate = -358.24443694 Ry estimated scf accuracy < 0.00000716 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.1 total cpu time spent up to now is 50.1 secs total energy = -358.24443732 Ry Harris-Foulkes estimate = -358.24443709 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 4.3 total cpu time spent up to now is 56.2 secs total energy = -358.24443747 Ry Harris-Foulkes estimate = -358.24443748 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5587 PWs) bands (ev): -24.8158 -24.8158 -24.7991 -24.7991 -8.5280 -8.5280 -8.4602 -8.4602 -8.2692 -8.2692 -8.2613 -8.2613 -8.2016 -8.2016 -8.1857 -8.1857 -3.7937 -3.7937 -3.6545 -3.6545 -2.9251 -2.9251 -2.8661 -2.8661 -2.7758 -2.7758 -2.5154 -2.5154 -2.1695 -2.1695 -2.1347 -2.1347 -2.0142 -2.0142 -1.9503 -1.9503 -1.8614 -1.8614 -1.3052 -1.3052 2.7768 2.7768 4.2057 4.2057 4.3420 4.3420 5.7720 5.7720 6.1421 6.1421 6.3797 6.3797 6.6445 6.6445 6.9406 6.9406 7.8433 7.8433 8.8687 8.8687 9.6967 9.6967 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1919 ( 5616 PWs) bands (ev): -24.8159 -24.8159 -24.7992 -24.7992 -8.5270 -8.5270 -8.4620 -8.4620 -8.2669 -8.2669 -8.2615 -8.2615 -8.2052 -8.2052 -8.1855 -8.1855 -3.7603 -3.7603 -3.6611 -3.6611 -2.9251 -2.9251 -2.8661 -2.8661 -2.7706 -2.7706 -2.5175 -2.5175 -2.1695 -2.1695 -2.1309 -2.1309 -2.0142 -2.0142 -1.9502 -1.9502 -1.8667 -1.8667 -1.3618 -1.3618 2.9123 2.9123 4.1944 4.1944 4.3285 4.3285 5.1443 5.1443 6.1840 6.1840 6.2544 6.2544 6.6551 6.6551 8.0707 8.0707 8.1210 8.1210 8.3314 8.3314 9.9528 9.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5648 PWs) bands (ev): -24.8139 -24.8139 -24.8004 -24.8004 -8.5275 -8.5275 -8.4738 -8.4738 -8.2695 -8.2695 -8.2624 -8.2624 -8.2033 -8.2033 -8.1932 -8.1932 -3.6930 -3.6930 -3.5926 -3.5926 -2.8876 -2.8876 -2.8264 -2.8264 -2.7736 -2.7736 -2.4572 -2.4572 -2.1893 -2.1893 -2.1497 -2.1497 -2.0260 -2.0260 -2.0168 -2.0168 -1.8961 -1.8961 -1.2110 -1.2110 2.7773 2.7773 2.9916 2.9916 4.5328 4.5328 5.0894 5.0894 5.8650 5.8650 6.3726 6.3726 7.0222 7.0222 7.8405 7.8405 8.7768 8.7768 9.0387 9.0387 9.5055 9.5055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1919 ( 5627 PWs) bands (ev): -24.8139 -24.8139 -24.8004 -24.8004 -8.5271 -8.5271 -8.4753 -8.4753 -8.2695 -8.2695 -8.2618 -8.2618 -8.2045 -8.2045 -8.1930 -8.1930 -3.6734 -3.6734 -3.5929 -3.5929 -2.8874 -2.8874 -2.8263 -2.8263 -2.7706 -2.7706 -2.4546 -2.4546 -2.1907 -2.1907 -2.1485 -2.1485 -2.0266 -2.0266 -2.0150 -2.0150 -1.8958 -1.8958 -1.2502 -1.2502 2.7796 2.7796 2.9677 2.9677 4.5174 4.5174 5.1725 5.1725 5.6740 5.6740 6.3497 6.3497 7.1199 7.1199 8.0986 8.0986 8.8382 8.8382 9.1149 9.1149 9.5695 9.5695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5650 PWs) bands (ev): -24.8091 -24.8091 -24.8039 -24.8039 -8.5223 -8.5223 -8.5024 -8.5024 -8.2719 -8.2719 -8.2627 -8.2627 -8.2088 -8.2088 -8.1993 -8.1993 -3.5480 -3.5480 -3.5026 -3.5026 -2.8011 -2.8011 -2.7862 -2.7862 -2.6699 -2.6699 -2.4614 -2.4614 -2.1502 -2.1502 -2.1337 -2.1337 -2.0859 -2.0859 -2.0327 -2.0327 -1.8416 -1.8416 -1.3220 -1.3220 2.0693 2.0693 2.4229 2.4229 4.6671 4.6671 5.1670 5.1670 5.3782 5.3782 5.9153 5.9153 7.4863 7.4863 8.1819 8.1819 8.9314 8.9314 9.1321 9.1321 9.7693 9.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1919 ( 5654 PWs) bands (ev): -24.8091 -24.8091 -24.8039 -24.8039 -8.5227 -8.5227 -8.5032 -8.5032 -8.2725 -8.2725 -8.2633 -8.2633 -8.2075 -8.2075 -8.1989 -8.1989 -3.5449 -3.5449 -3.4999 -3.4999 -2.8013 -2.8013 -2.7865 -2.7865 -2.6677 -2.6677 -2.4598 -2.4598 -2.1508 -2.1508 -2.1335 -2.1335 -2.0858 -2.0858 -2.0328 -2.0328 -1.8297 -1.8297 -1.3212 -1.3212 1.9675 1.9675 2.3319 2.3319 4.9545 4.9545 5.2011 5.2011 5.5363 5.5363 5.9395 5.9395 7.2413 7.2413 7.9407 7.9407 8.3605 8.3605 9.0546 9.0546 10.0067 10.0067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5637 PWs) bands (ev): -24.8122 -24.8122 -24.8012 -24.8012 -8.5264 -8.5264 -8.4839 -8.4839 -8.2787 -8.2787 -8.2545 -8.2545 -8.2147 -8.2147 -8.1919 -8.1919 -3.6330 -3.6330 -3.5350 -3.5350 -2.8937 -2.8937 -2.8023 -2.8023 -2.7188 -2.7188 -2.4108 -2.4108 -2.1969 -2.1969 -2.1408 -2.1408 -2.0730 -2.0730 -2.0034 -2.0034 -1.9179 -1.9179 -1.1449 -1.1449 2.7424 2.7424 2.9299 2.9299 3.6237 3.6237 4.9532 4.9532 5.3717 5.3717 5.8624 5.8624 8.3409 8.3409 8.4932 8.4932 8.7913 8.7913 9.3301 9.3301 9.4158 9.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1919 ( 5628 PWs) bands (ev): -24.8122 -24.8122 -24.8013 -24.8013 -8.5262 -8.5262 -8.4849 -8.4849 -8.2791 -8.2791 -8.2543 -8.2543 -8.2142 -8.2142 -8.1924 -8.1924 -3.6235 -3.6235 -3.5319 -3.5319 -2.8937 -2.8937 -2.8029 -2.8029 -2.7153 -2.7153 -2.4059 -2.4059 -2.1987 -2.1987 -2.1390 -2.1390 -2.0727 -2.0727 -2.0017 -2.0017 -1.9161 -1.9161 -1.1720 -1.1720 2.7353 2.7353 2.9242 2.9242 3.4766 3.4766 5.1522 5.1522 5.4201 5.4201 5.7965 5.7965 8.2136 8.2136 8.5276 8.5276 9.1912 9.1912 9.2787 9.2787 9.6152 9.6152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5623 PWs) bands (ev): -24.8081 -24.8081 -24.8040 -24.8040 -8.5219 -8.5219 -8.5057 -8.5057 -8.2851 -8.2851 -8.2465 -8.2465 -8.2291 -8.2291 -8.1944 -8.1944 -3.5405 -3.5405 -3.4695 -3.4695 -2.8514 -2.8514 -2.8035 -2.8035 -2.5920 -2.5920 -2.4072 -2.4072 -2.1896 -2.1896 -2.1279 -2.1279 -2.0558 -2.0558 -2.0161 -2.0161 -1.7518 -1.7518 -1.2515 -1.2515 2.1436 2.1436 2.3986 2.3986 4.0933 4.0933 4.6775 4.6775 4.8956 4.8956 5.2793 5.2793 8.1354 8.1354 8.3013 8.3013 9.1811 9.1811 9.3108 9.3108 9.6409 9.6409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1919 ( 5648 PWs) bands (ev): -24.8082 -24.8082 -24.8040 -24.8040 -8.5220 -8.5220 -8.5062 -8.5062 -8.2855 -8.2855 -8.2474 -8.2474 -8.2280 -8.2280 -8.1942 -8.1942 -3.5397 -3.5397 -3.4688 -3.4688 -2.8516 -2.8516 -2.8038 -2.8038 -2.5902 -2.5902 -2.4048 -2.4048 -2.1901 -2.1901 -2.1281 -2.1281 -2.0553 -2.0553 -2.0160 -2.0160 -1.7382 -1.7382 -1.2484 -1.2484 2.0793 2.0793 2.3252 2.3252 4.0037 4.0037 4.7964 4.7964 4.9885 4.9885 5.3988 5.3988 7.9871 7.9871 8.4047 8.4047 9.1906 9.1906 9.3794 9.3794 9.7937 9.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5639 PWs) bands (ev): -24.8062 -24.8062 -24.8046 -24.8046 -8.5213 -8.5213 -8.5146 -8.5146 -8.2857 -8.2857 -8.2552 -8.2552 -8.2287 -8.2287 -8.2017 -8.2017 -3.5079 -3.5079 -3.4600 -3.4600 -2.8732 -2.8732 -2.8426 -2.8426 -2.4786 -2.4786 -2.3494 -2.3494 -2.2102 -2.2102 -2.1609 -2.1609 -1.9959 -1.9959 -1.9801 -1.9801 -1.4668 -1.4668 -1.2041 -1.2041 1.9789 1.9789 2.1030 2.1030 3.7583 3.7583 4.3405 4.3405 4.4069 4.4069 4.7970 4.7970 7.7855 7.7855 8.1961 8.1961 8.7274 8.7274 8.8893 8.8893 10.9822 10.9822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1919 ( 5644 PWs) bands (ev): -24.8062 -24.8062 -24.8046 -24.8046 -8.5211 -8.5211 -8.5145 -8.5145 -8.2858 -8.2858 -8.2545 -8.2545 -8.2297 -8.2297 -8.2020 -8.2020 -3.5101 -3.5101 -3.4625 -3.4625 -2.8732 -2.8732 -2.8427 -2.8427 -2.4775 -2.4775 -2.3485 -2.3485 -2.2100 -2.2100 -2.1612 -2.1612 -1.9957 -1.9957 -1.9802 -1.9802 -1.4491 -1.4491 -1.1924 -1.1924 1.9717 1.9717 2.0763 2.0763 3.6302 3.6302 4.3159 4.3159 4.3808 4.3808 4.8103 4.8103 8.2137 8.2137 8.6539 8.6539 9.2215 9.2215 9.3861 9.3861 9.6187 9.6187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1919 ( 5627 PWs) bands (ev): -24.8139 -24.8139 -24.8004 -24.8004 -8.5271 -8.5271 -8.4753 -8.4753 -8.2695 -8.2695 -8.2618 -8.2618 -8.2045 -8.2045 -8.1930 -8.1930 -3.6734 -3.6734 -3.5929 -3.5929 -2.8874 -2.8874 -2.8263 -2.8263 -2.7706 -2.7706 -2.4546 -2.4546 -2.1907 -2.1907 -2.1485 -2.1485 -2.0266 -2.0266 -2.0150 -2.0150 -1.8958 -1.8958 -1.2502 -1.2502 2.7796 2.7796 2.9676 2.9676 4.5174 4.5174 5.1725 5.1725 5.6740 5.6740 6.3497 6.3497 7.1199 7.1199 8.0987 8.0987 8.8382 8.8382 9.1149 9.1149 9.5695 9.5695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1919 ( 5654 PWs) bands (ev): -24.8091 -24.8091 -24.8039 -24.8039 -8.5227 -8.5227 -8.5032 -8.5032 -8.2725 -8.2725 -8.2633 -8.2633 -8.2075 -8.2075 -8.1989 -8.1989 -3.5449 -3.5449 -3.4999 -3.4999 -2.8013 -2.8013 -2.7865 -2.7865 -2.6677 -2.6677 -2.4598 -2.4598 -2.1508 -2.1508 -2.1335 -2.1335 -2.0858 -2.0858 -2.0328 -2.0328 -1.8297 -1.8297 -1.3212 -1.3212 1.9675 1.9675 2.3319 2.3319 4.9545 4.9545 5.2011 5.2011 5.5363 5.5363 5.9395 5.9395 7.2413 7.2413 7.9407 7.9407 8.3605 8.3605 9.0546 9.0546 10.0067 10.0067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.0000 ( 5637 PWs) bands (ev): -24.8122 -24.8122 -24.8012 -24.8012 -8.5264 -8.5264 -8.4839 -8.4839 -8.2787 -8.2787 -8.2545 -8.2545 -8.2147 -8.2147 -8.1919 -8.1919 -3.6330 -3.6330 -3.5350 -3.5350 -2.8937 -2.8937 -2.8023 -2.8023 -2.7188 -2.7188 -2.4108 -2.4108 -2.1969 -2.1969 -2.1408 -2.1408 -2.0730 -2.0730 -2.0034 -2.0034 -1.9179 -1.9179 -1.1449 -1.1449 2.7424 2.7424 2.9299 2.9299 3.6237 3.6237 4.9532 4.9532 5.3717 5.3717 5.8624 5.8624 8.3409 8.3409 8.4932 8.4932 8.7913 8.7913 9.3301 9.3301 9.4158 9.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1919 ( 5628 PWs) bands (ev): -24.8122 -24.8122 -24.8013 -24.8013 -8.5262 -8.5262 -8.4849 -8.4849 -8.2791 -8.2791 -8.2543 -8.2543 -8.2142 -8.2142 -8.1924 -8.1924 -3.6235 -3.6235 -3.5319 -3.5319 -2.8937 -2.8937 -2.8029 -2.8029 -2.7153 -2.7153 -2.4059 -2.4059 -2.1987 -2.1987 -2.1390 -2.1390 -2.0727 -2.0727 -2.0017 -2.0017 -1.9161 -1.9161 -1.1720 -1.1720 2.7353 2.7353 2.9242 2.9242 3.4766 3.4766 5.1522 5.1522 5.4201 5.4201 5.7965 5.7965 8.2136 8.2136 8.5276 8.5276 9.1912 9.1912 9.2787 9.2787 9.6152 9.6152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1919 ( 5628 PWs) bands (ev): -24.8122 -24.8122 -24.8013 -24.8013 -8.5262 -8.5262 -8.4849 -8.4849 -8.2791 -8.2791 -8.2543 -8.2543 -8.2142 -8.2142 -8.1924 -8.1924 -3.6235 -3.6235 -3.5319 -3.5319 -2.8937 -2.8937 -2.8029 -2.8029 -2.7153 -2.7153 -2.4059 -2.4059 -2.1987 -2.1987 -2.1390 -2.1390 -2.0727 -2.0727 -2.0017 -2.0017 -1.9161 -1.9161 -1.1720 -1.1720 2.7353 2.7353 2.9242 2.9242 3.4766 3.4766 5.1522 5.1522 5.4201 5.4201 5.7965 5.7965 8.2136 8.2136 8.5276 8.5276 9.1912 9.1912 9.2787 9.2787 9.6152 9.6152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 5623 PWs) bands (ev): -24.8081 -24.8081 -24.8040 -24.8040 -8.5219 -8.5219 -8.5057 -8.5057 -8.2851 -8.2851 -8.2465 -8.2465 -8.2291 -8.2291 -8.1944 -8.1944 -3.5405 -3.5405 -3.4695 -3.4695 -2.8513 -2.8513 -2.8035 -2.8035 -2.5920 -2.5920 -2.4072 -2.4072 -2.1896 -2.1896 -2.1279 -2.1279 -2.0558 -2.0558 -2.0161 -2.0161 -1.7518 -1.7518 -1.2515 -1.2515 2.1436 2.1436 2.3986 2.3986 4.0933 4.0933 4.6775 4.6775 4.8956 4.8956 5.2793 5.2793 8.1354 8.1354 8.3013 8.3013 9.1811 9.1811 9.3108 9.3108 9.6409 9.6409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1919 ( 5648 PWs) bands (ev): -24.8082 -24.8082 -24.8040 -24.8040 -8.5220 -8.5220 -8.5062 -8.5062 -8.2855 -8.2855 -8.2474 -8.2474 -8.2280 -8.2280 -8.1942 -8.1942 -3.5397 -3.5397 -3.4688 -3.4688 -2.8516 -2.8516 -2.8038 -2.8038 -2.5902 -2.5902 -2.4048 -2.4048 -2.1901 -2.1901 -2.1281 -2.1281 -2.0553 -2.0553 -2.0160 -2.0160 -1.7382 -1.7382 -1.2484 -1.2484 2.0793 2.0793 2.3252 2.3252 4.0037 4.0037 4.7964 4.7964 4.9885 4.9885 5.3988 5.3988 7.9871 7.9871 8.4047 8.4047 9.1906 9.1906 9.3794 9.3794 9.7937 9.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1919 ( 5648 PWs) bands (ev): -24.8082 -24.8082 -24.8040 -24.8040 -8.5220 -8.5220 -8.5062 -8.5062 -8.2855 -8.2855 -8.2474 -8.2474 -8.2280 -8.2280 -8.1942 -8.1942 -3.5397 -3.5397 -3.4688 -3.4688 -2.8516 -2.8516 -2.8038 -2.8038 -2.5902 -2.5902 -2.4048 -2.4048 -2.1901 -2.1901 -2.1281 -2.1281 -2.0553 -2.0553 -2.0160 -2.0160 -1.7382 -1.7382 -1.2484 -1.2484 2.0793 2.0793 2.3252 2.3252 4.0037 4.0037 4.7964 4.7964 4.9885 4.9885 5.3988 5.3988 7.9871 7.9871 8.4047 8.4047 9.1906 9.1906 9.3794 9.3794 9.7937 9.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1919 ( 5648 PWs) bands (ev): -24.8082 -24.8082 -24.8040 -24.8040 -8.5220 -8.5220 -8.5062 -8.5062 -8.2855 -8.2855 -8.2474 -8.2474 -8.2280 -8.2280 -8.1942 -8.1942 -3.5397 -3.5397 -3.4688 -3.4688 -2.8516 -2.8516 -2.8038 -2.8038 -2.5902 -2.5902 -2.4048 -2.4048 -2.1901 -2.1901 -2.1281 -2.1281 -2.0553 -2.0553 -2.0160 -2.0160 -1.7382 -1.7382 -1.2484 -1.2484 2.0793 2.0793 2.3252 2.3252 4.0037 4.0037 4.7964 4.7964 4.9885 4.9885 5.3988 5.3988 7.9871 7.9871 8.4047 8.4047 9.1906 9.1906 9.3794 9.3794 9.7937 9.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.0000 ( 5639 PWs) bands (ev): -24.8062 -24.8062 -24.8046 -24.8046 -8.5213 -8.5213 -8.5146 -8.5146 -8.2857 -8.2857 -8.2552 -8.2552 -8.2287 -8.2287 -8.2017 -8.2017 -3.5079 -3.5079 -3.4600 -3.4600 -2.8731 -2.8731 -2.8426 -2.8426 -2.4786 -2.4786 -2.3494 -2.3494 -2.2102 -2.2102 -2.1609 -2.1609 -1.9959 -1.9959 -1.9801 -1.9801 -1.4668 -1.4668 -1.2041 -1.2041 1.9789 1.9789 2.1030 2.1030 3.7583 3.7583 4.3405 4.3405 4.4069 4.4069 4.7970 4.7970 7.7855 7.7855 8.1961 8.1961 8.7274 8.7274 8.8893 8.8893 10.9822 10.9823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1919 ( 5644 PWs) bands (ev): -24.8062 -24.8062 -24.8046 -24.8046 -8.5211 -8.5211 -8.5145 -8.5145 -8.2858 -8.2858 -8.2545 -8.2545 -8.2297 -8.2297 -8.2020 -8.2020 -3.5101 -3.5101 -3.4625 -3.4625 -2.8732 -2.8732 -2.8427 -2.8427 -2.4775 -2.4775 -2.3485 -2.3485 -2.2100 -2.2100 -2.1612 -2.1612 -1.9957 -1.9957 -1.9802 -1.9802 -1.4491 -1.4491 -1.1924 -1.1924 1.9717 1.9717 2.0763 2.0763 3.6302 3.6302 4.3159 4.3159 4.3808 4.3808 4.8103 4.8103 8.2137 8.2137 8.6539 8.6539 9.2215 9.2215 9.3861 9.3861 9.6187 9.6187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1919 ( 5644 PWs) bands (ev): -24.8062 -24.8062 -24.8046 -24.8046 -8.5211 -8.5211 -8.5145 -8.5145 -8.2858 -8.2858 -8.2545 -8.2545 -8.2297 -8.2297 -8.2020 -8.2020 -3.5101 -3.5101 -3.4625 -3.4625 -2.8732 -2.8732 -2.8427 -2.8427 -2.4775 -2.4775 -2.3485 -2.3485 -2.2100 -2.2100 -2.1612 -2.1612 -1.9957 -1.9957 -1.9802 -1.9802 -1.4491 -1.4491 -1.1924 -1.1924 1.9717 1.9717 2.0763 2.0763 3.6302 3.6302 4.3159 4.3159 4.3808 4.3808 4.8103 4.8103 8.2137 8.2137 8.6539 8.6539 9.2215 9.2215 9.3861 9.3861 9.6187 9.6187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5175 ev ! total energy = -358.24443748 Ry Harris-Foulkes estimate = -358.24443748 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.00374473 Ry hartree contribution = 111.92206535 Ry xc contribution = -92.97519318 Ry ewald contribution = -209.18756482 Ry smearing contrib. (-TS) = -0.00000010 Ry convergence has been achieved in 9 iterations Writing output data file KCdSb.save init_run : 2.37s CPU 2.69s WALL ( 1 calls) electrons : 49.42s CPU 55.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.30s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 37.21s CPU 38.38s WALL ( 10 calls) sum_band : 8.91s CPU 11.10s WALL ( 10 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 3.23s CPU 5.69s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 504 calls) cegterg : 34.89s CPU 35.37s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.56s WALL ( 240 calls) addusdens : 2.86s CPU 5.02s WALL ( 10 calls) Called by *egterg: h_psi : 20.66s CPU 21.03s WALL ( 1218 calls) s_psi : 1.97s CPU 1.95s WALL ( 1218 calls) g_psi : 0.05s CPU 0.06s WALL ( 954 calls) cdiaghg : 9.33s CPU 9.43s WALL ( 1170 calls) cegterg:over : 1.32s CPU 1.40s WALL ( 954 calls) cegterg:upda : 1.27s CPU 1.19s WALL ( 954 calls) cegterg:last : 0.31s CPU 0.34s WALL ( 240 calls) cdiaghg:chol : 0.56s CPU 0.56s WALL ( 1170 calls) cdiaghg:inve : 0.41s CPU 0.37s WALL ( 1170 calls) cdiaghg:para : 0.60s CPU 0.61s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 16.46s CPU 16.78s WALL ( 1218 calls) h_psi:vnl : 4.11s CPU 4.17s WALL ( 1218 calls) add_vuspsi : 2.16s CPU 2.22s WALL ( 1218 calls) General routines calbec : 2.59s CPU 2.58s WALL ( 1458 calls) fft : 0.52s CPU 0.55s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 16.35s CPU 16.57s WALL ( 206264 calls) interpolate : 0.10s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 6.80s CPU 6.88s WALL ( 206648 calls) PWSCF : 0m56.09s CPU 1m 5.47s WALL This run was terminated on: 16:52:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=