Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 41 11 3097 2315 327 Max 50 42 12 3106 2345 331 Sum 3575 2953 809 223267 167893 23677 bravais-lattice index = 14 lattice parameter (alat) = 9.1028 a.u. unit-cell volume = 2267.4417 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 9.102810 celldm(2)= 1.673863 celldm(3)= 1.795931 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 1.673863 0.000000 ) a(3) = ( 0.000000 0.000000 1.795931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597420 -0.000000 ) b(3) = ( 0.000000 0.000000 0.556814 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8369317 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8979655 ) 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 ) ( 0.8369317 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8979655 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8369317 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8979655 ) 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 ) ( 0.8369317 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8979655 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1856047), wk = 0.0444444 k( 3) = ( 0.0000000 0.1991401 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1991401 0.1856047), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1856047), wk = 0.0888889 k( 7) = ( 0.2000000 0.1991401 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1991401 0.1856047), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1856047), wk = 0.0888889 k( 11) = ( 0.4000000 0.1991401 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1991401 0.1856047), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 223267 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 167893 G-vectors FFT dimensions: ( 48, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 602, 116) NL pseudopotentials 1.14 Mb ( 301, 248) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3104) G-vector shells 0.01 Mb ( 1565) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 602, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 95.89920, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 4.0 total cpu time spent up to now is 28.6 secs total energy = -708.44532990 Ry Harris-Foulkes estimate = -708.83570154 Ry estimated scf accuracy < 0.58616298 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 5.5 total cpu time spent up to now is 40.7 secs total energy = -708.60075641 Ry Harris-Foulkes estimate = -708.73874777 Ry estimated scf accuracy < 0.26091516 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 2.2 total cpu time spent up to now is 49.7 secs total energy = -708.65733488 Ry Harris-Foulkes estimate = -708.65687325 Ry estimated scf accuracy < 0.00316093 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 9.5 total cpu time spent up to now is 65.8 secs total energy = -708.65808947 Ry Harris-Foulkes estimate = -708.65816662 Ry estimated scf accuracy < 0.00018594 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -708.65812396 Ry Harris-Foulkes estimate = -708.65812613 Ry estimated scf accuracy < 0.00001426 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.2 total cpu time spent up to now is 84.8 secs total energy = -708.65812836 Ry Harris-Foulkes estimate = -708.65812787 Ry estimated scf accuracy < 0.00000151 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 94.9 secs total energy = -708.65812884 Ry Harris-Foulkes estimate = -708.65812887 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.3 total cpu time spent up to now is 104.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20955 PWs) bands (ev): -47.6121 -47.6121 -47.6121 -47.6121 -47.6111 -47.6111 -47.6111 -47.6111 -26.2269 -26.2269 -26.2203 -26.2203 -26.2159 -26.2159 -26.2093 -26.2093 -19.6703 -19.6703 -19.6698 -19.6698 -19.6637 -19.6637 -19.6627 -19.6627 -19.4952 -19.4952 -19.4950 -19.4950 -19.4899 -19.4899 -19.4893 -19.4893 -19.4890 -19.4890 -19.4882 -19.4882 -19.4799 -19.4799 -19.4797 -19.4797 -9.9723 -9.9723 -9.9586 -9.9586 -9.9576 -9.9576 -9.8869 -9.8869 -9.7279 -9.7279 -9.7139 -9.7139 -9.7115 -9.7115 -9.6618 -9.6618 -9.6326 -9.6326 -9.6186 -9.6186 -9.6040 -9.6040 -9.5990 -9.5990 -7.3325 -7.3325 -7.1148 -7.1148 -7.0791 -7.0791 -7.0447 -7.0447 1.5148 1.5148 1.7041 1.7041 2.0650 2.0650 2.4225 2.4225 2.5052 2.5052 2.7997 2.7997 2.8635 2.8635 2.8991 2.8991 2.9624 2.9624 3.0369 3.0369 3.2712 3.2712 3.3275 3.3275 5.3495 5.3495 7.0580 7.0580 7.0721 7.0721 7.7806 7.7806 8.0528 8.0528 8.1915 8.1915 8.7643 8.7643 8.9630 8.9631 9.0249 9.0250 9.0673 9.0673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1856 ( 20952 PWs) bands (ev): -47.6121 -47.6121 -47.6121 -47.6121 -47.6111 -47.6111 -47.6111 -47.6111 -26.2258 -26.2258 -26.2229 -26.2229 -26.2133 -26.2133 -26.2104 -26.2104 -19.6701 -19.6701 -19.6699 -19.6699 -19.6635 -19.6635 -19.6629 -19.6629 -19.4951 -19.4951 -19.4951 -19.4951 -19.4898 -19.4898 -19.4894 -19.4894 -19.4888 -19.4888 -19.4884 -19.4884 -19.4799 -19.4799 -19.4797 -19.4797 -9.9698 -9.9698 -9.9653 -9.9653 -9.9356 -9.9356 -9.9029 -9.9029 -9.7251 -9.7251 -9.7193 -9.7193 -9.6987 -9.6987 -9.6742 -9.6742 -9.6296 -9.6296 -9.6218 -9.6218 -9.6040 -9.6040 -9.6014 -9.6014 -7.2807 -7.2807 -7.1761 -7.1761 -7.0628 -7.0628 -7.0497 -7.0497 1.6416 1.6416 1.9492 1.9492 2.0114 2.0114 2.2789 2.2789 2.5526 2.5526 2.6253 2.6253 2.8343 2.8343 2.8541 2.8541 2.9089 2.9089 3.0395 3.0395 3.0703 3.0703 3.2372 3.2372 6.0893 6.0893 7.1218 7.1218 7.4307 7.4307 7.4573 7.4573 8.0462 8.0462 8.2839 8.2839 8.6499 8.6499 8.7817 8.7818 8.8921 8.8922 9.2544 9.2554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991-0.0000 ( 20982 PWs) bands (ev): -47.6121 -47.6121 -47.6121 -47.6121 -47.6112 -47.6112 -47.6111 -47.6111 -26.2253 -26.2253 -26.2220 -26.2220 -26.2142 -26.2142 -26.2110 -26.2110 -19.6703 -19.6703 -19.6699 -19.6699 -19.6635 -19.6635 -19.6629 -19.6629 -19.4952 -19.4952 -19.4951 -19.4951 -19.4898 -19.4898 -19.4896 -19.4896 -19.4887 -19.4887 -19.4882 -19.4882 -19.4798 -19.4798 -19.4797 -19.4797 -9.9705 -9.9705 -9.9611 -9.9611 -9.9338 -9.9338 -9.9011 -9.9011 -9.7210 -9.7210 -9.7130 -9.7130 -9.6926 -9.6926 -9.6630 -9.6630 -9.6438 -9.6438 -9.6269 -9.6269 -9.6155 -9.6155 -9.6081 -9.6081 -7.2601 -7.2601 -7.1217 -7.1217 -7.1044 -7.1044 -7.0816 -7.0816 1.6142 1.6142 1.6324 1.6324 1.9824 1.9824 2.5087 2.5087 2.7240 2.7240 2.7319 2.7319 2.7995 2.7995 2.8992 2.8992 2.9557 2.9557 3.0475 3.0475 3.0845 3.0845 3.2034 3.2034 6.1320 6.1320 6.9749 6.9749 7.3540 7.3540 7.3827 7.3827 7.8422 7.8422 8.1346 8.1346 8.3725 8.3725 8.5705 8.5705 8.8906 8.8906 8.9123 8.9123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1991 0.1856 ( 20993 PWs) bands (ev): -47.6121 -47.6121 -47.6121 -47.6121 -47.6111 -47.6111 -47.6111 -47.6111 -26.2246 -26.2246 -26.2230 -26.2230 -26.2132 -26.2132 -26.2116 -26.2116 -19.6702 -19.6702 -19.6700 -19.6700 -19.6634 -19.6634 -19.6631 -19.6631 -19.4952 -19.4952 -19.4952 -19.4952 -19.4897 -19.4897 -19.4895 -19.4895 -19.4888 -19.4888 -19.4885 -19.4885 -19.4798 -19.4798 -19.4798 -19.4798 -9.9644 -9.9644 -9.9593 -9.9593 -9.9293 -9.9293 -9.9118 -9.9118 -9.7173 -9.7173 -9.7123 -9.7123 -9.6890 -9.6890 -9.6725 -9.6725 -9.6419 -9.6419 -9.6337 -9.6337 -9.6121 -9.6121 -9.6090 -9.6090 -7.2230 -7.2230 -7.1499 -7.1499 -7.1051 -7.1051 -7.0881 -7.0881 1.7190 1.7190 1.7918 1.7918 1.9640 1.9640 2.2948 2.2948 2.5779 2.5779 2.7252 2.7252 2.8348 2.8348 2.8743 2.8743 2.9460 2.9460 2.9990 2.9990 3.0867 3.0867 3.1892 3.1892 6.5838 6.5838 7.1827 7.1827 7.3961 7.3961 7.6385 7.6385 7.8036 7.8036 7.9835 7.9835 8.2553 8.2553 8.3986 8.3987 8.5933 8.5933 8.9712 8.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 20964 PWs) bands (ev): -47.6120 -47.6120 -47.6120 -47.6120 -47.6112 -47.6112 -47.6112 -47.6112 -26.2255 -26.2255 -26.2189 -26.2189 -26.2165 -26.2165 -26.2100 -26.2100 -19.6699 -19.6699 -19.6695 -19.6695 -19.6646 -19.6646 -19.6636 -19.6636 -19.4955 -19.4955 -19.4951 -19.4951 -19.4916 -19.4916 -19.4915 -19.4915 -19.4867 -19.4867 -19.4864 -19.4864 -19.4806 -19.4806 -19.4803 -19.4803 -9.9661 -9.9661 -9.9587 -9.9587 -9.9532 -9.9532 -9.9021 -9.9021 -9.7443 -9.7443 -9.7157 -9.7157 -9.6893 -9.6893 -9.6733 -9.6733 -9.6385 -9.6385 -9.6366 -9.6366 -9.6084 -9.6084 -9.5994 -9.5994 -7.2613 -7.2613 -7.0890 -7.0890 -7.0860 -7.0860 -7.0603 -7.0603 1.6143 1.6143 1.8380 1.8380 2.1343 2.1343 2.4067 2.4067 2.4379 2.4379 2.4618 2.4618 2.6105 2.6105 2.7038 2.7038 2.7799 2.7799 2.9345 2.9345 3.0326 3.0326 3.2392 3.2392 6.1207 6.1207 7.3222 7.3222 7.7494 7.7494 8.0692 8.0692 8.1146 8.1146 8.3349 8.3349 8.5703 8.5703 8.8337 8.8337 8.9041 8.9041 9.0711 9.0711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1856 ( 21010 PWs) bands (ev): -47.6120 -47.6120 -47.6120 -47.6120 -47.6112 -47.6112 -47.6112 -47.6112 -26.2245 -26.2245 -26.2217 -26.2217 -26.2137 -26.2137 -26.2110 -26.2110 -19.6698 -19.6698 -19.6696 -19.6696 -19.6644 -19.6644 -19.6639 -19.6639 -19.4955 -19.4955 -19.4951 -19.4951 -19.4918 -19.4918 -19.4913 -19.4913 -19.4868 -19.4868 -19.4864 -19.4864 -19.4807 -19.4807 -19.4804 -19.4804 -9.9661 -9.9661 -9.9607 -9.9607 -9.9401 -9.9401 -9.9149 -9.9149 -9.7351 -9.7351 -9.7193 -9.7193 -9.6887 -9.6887 -9.6812 -9.6812 -9.6428 -9.6428 -9.6302 -9.6302 -9.6067 -9.6067 -9.6012 -9.6012 -7.2220 -7.2220 -7.1421 -7.1421 -7.0692 -7.0692 -7.0625 -7.0625 1.7452 1.7452 1.9588 1.9588 2.0519 2.0519 2.2513 2.2513 2.3384 2.3384 2.5093 2.5093 2.5642 2.5642 2.7020 2.7020 2.8282 2.8282 2.9496 2.9496 3.0121 3.0121 3.1724 3.1724 6.5840 6.5840 7.5008 7.5008 7.5660 7.5660 7.9229 7.9229 8.0314 8.0314 8.1924 8.1924 8.3228 8.3228 8.7108 8.7108 8.9296 8.9296 9.1276 9.1277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1991-0.0000 ( 20990 PWs) bands (ev): -47.6120 -47.6120 -47.6120 -47.6120 -47.6112 -47.6112 -47.6112 -47.6112 -26.2238 -26.2238 -26.2205 -26.2205 -26.2149 -26.2149 -26.2117 -26.2117 -19.6699 -19.6699 -19.6696 -19.6696 -19.6643 -19.6643 -19.6638 -19.6638 -19.4956 -19.4956 -19.4952 -19.4952 -19.4917 -19.4917 -19.4913 -19.4913 -19.4868 -19.4868 -19.4863 -19.4863 -19.4807 -19.4807 -19.4803 -19.4803 -9.9685 -9.9685 -9.9555 -9.9555 -9.9360 -9.9360 -9.9118 -9.9118 -9.7349 -9.7349 -9.7097 -9.7097 -9.6810 -9.6810 -9.6751 -9.6751 -9.6471 -9.6471 -9.6348 -9.6348 -9.6239 -9.6239 -9.6108 -9.6108 -7.2107 -7.2107 -7.1144 -7.1144 -7.0870 -7.0870 -7.0823 -7.0823 1.7106 1.7106 1.7808 1.7808 2.0255 2.0255 2.2863 2.2863 2.4003 2.4003 2.5605 2.5605 2.7011 2.7011 2.8229 2.8229 2.8564 2.8564 2.9046 2.9046 2.9961 2.9961 3.1182 3.1182 6.6295 6.6295 7.3176 7.3176 7.6815 7.6815 7.8925 7.8925 8.0253 8.0253 8.1553 8.1553 8.5141 8.5141 8.6169 8.6169 8.8739 8.8739 8.9539 8.9539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1991 0.1856 ( 20997 PWs) bands (ev): -47.6120 -47.6120 -47.6120 -47.6120 -47.6112 -47.6112 -47.6112 -47.6112 -26.2232 -26.2232 -26.2216 -26.2216 -26.2138 -26.2138 -26.2123 -26.2123 -19.6698 -19.6698 -19.6696 -19.6696 -19.6642 -19.6642 -19.6640 -19.6640 -19.4955 -19.4955 -19.4952 -19.4952 -19.4917 -19.4917 -19.4914 -19.4914 -19.4867 -19.4867 -19.4864 -19.4864 -19.4806 -19.4806 -19.4804 -19.4804 -9.9637 -9.9637 -9.9563 -9.9563 -9.9330 -9.9330 -9.9201 -9.9201 -9.7273 -9.7273 -9.7142 -9.7142 -9.6810 -9.6810 -9.6767 -9.6767 -9.6486 -9.6486 -9.6378 -9.6378 -9.6189 -9.6189 -9.6126 -9.6126 -7.1823 -7.1823 -7.1276 -7.1276 -7.0981 -7.0981 -7.0855 -7.0855 1.7777 1.7777 1.8626 1.8626 1.9502 1.9502 2.1102 2.1102 2.5280 2.5280 2.6072 2.6072 2.6786 2.6786 2.7558 2.7558 2.8497 2.8497 2.9104 2.9104 2.9960 2.9960 3.0964 3.0964 6.9375 6.9375 7.5432 7.5432 7.5796 7.5796 7.8330 7.8330 7.9309 7.9309 8.0407 8.0407 8.3479 8.3479 8.4232 8.4232 8.6900 8.6900 8.8976 8.8977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 20992 PWs) bands (ev): -47.6118 -47.6118 -47.6118 -47.6118 -47.6115 -47.6115 -47.6115 -47.6115 -26.2221 -26.2221 -26.2187 -26.2187 -26.2155 -26.2155 -26.2122 -26.2122 -19.6685 -19.6685 -19.6683 -19.6683 -19.6665 -19.6665 -19.6659 -19.6659 -19.4954 -19.4954 -19.4947 -19.4947 -19.4940 -19.4940 -19.4934 -19.4934 -19.4843 -19.4843 -19.4841 -19.4841 -19.4823 -19.4823 -19.4819 -19.4819 -9.9605 -9.9605 -9.9576 -9.9576 -9.9489 -9.9489 -9.9336 -9.9336 -9.7443 -9.7443 -9.7211 -9.7211 -9.6821 -9.6821 -9.6722 -9.6722 -9.6594 -9.6594 -9.6558 -9.6558 -9.6074 -9.6074 -9.6042 -9.6042 -7.1278 -7.1278 -7.0988 -7.0988 -7.0888 -7.0888 -7.0626 -7.0626 1.7841 1.7841 1.8404 1.8404 1.8944 1.8944 2.0334 2.0334 2.2758 2.2758 2.4442 2.4442 2.5987 2.5987 2.6587 2.6587 2.7062 2.7062 2.8085 2.8085 2.8312 2.8312 3.0408 3.0408 7.3210 7.3210 7.3643 7.3643 7.5563 7.5563 8.1292 8.1292 8.3025 8.3025 8.3879 8.3879 8.6249 8.6249 8.6719 8.6719 8.7417 8.7418 8.7850 8.7850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1856 ( 21016 PWs) bands (ev): -47.6118 -47.6118 -47.6118 -47.6118 -47.6115 -47.6115 -47.6115 -47.6115 -26.2215 -26.2215 -26.2199 -26.2199 -26.2143 -26.2143 -26.2128 -26.2128 -19.6685 -19.6685 -19.6683 -19.6683 -19.6664 -19.6664 -19.6661 -19.6661 -19.4954 -19.4954 -19.4948 -19.4948 -19.4940 -19.4940 -19.4934 -19.4934 -19.4845 -19.4845 -19.4839 -19.4839 -19.4824 -19.4824 -19.4819 -19.4819 -9.9627 -9.9627 -9.9551 -9.9551 -9.9505 -9.9505 -9.9391 -9.9391 -9.7321 -9.7321 -9.7148 -9.7148 -9.7000 -9.7000 -9.6867 -9.6867 -9.6526 -9.6526 -9.6423 -9.6423 -9.6072 -9.6072 -9.6034 -9.6034 -7.1256 -7.1256 -7.1112 -7.1112 -7.0773 -7.0773 -7.0640 -7.0640 1.6074 1.6074 1.6711 1.6711 2.0618 2.0618 2.1359 2.1359 2.2924 2.2924 2.4712 2.4712 2.6043 2.6043 2.6567 2.6567 2.7664 2.7664 2.8283 2.8283 2.9316 2.9316 3.0169 3.0169 7.1735 7.1735 7.3441 7.3441 7.3855 7.3855 7.6648 7.6648 7.8992 7.8992 8.0856 8.0856 8.7139 8.7139 8.9190 8.9190 9.0254 9.0254 9.0959 9.0959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1991-0.0000 ( 21025 PWs) bands (ev): -47.6118 -47.6118 -47.6118 -47.6118 -47.6115 -47.6115 -47.6115 -47.6115 -26.2204 -26.2204 -26.2172 -26.2172 -26.2170 -26.2170 -26.2138 -26.2138 -19.6686 -19.6686 -19.6682 -19.6682 -19.6665 -19.6665 -19.6660 -19.6660 -19.4954 -19.4954 -19.4949 -19.4949 -19.4939 -19.4939 -19.4935 -19.4935 -19.4843 -19.4843 -19.4842 -19.4842 -19.4823 -19.4823 -19.4820 -19.4820 -9.9616 -9.9616 -9.9498 -9.9498 -9.9447 -9.9447 -9.9355 -9.9355 -9.7323 -9.7323 -9.7092 -9.7092 -9.6950 -9.6950 -9.6793 -9.6793 -9.6537 -9.6537 -9.6457 -9.6457 -9.6236 -9.6236 -9.6185 -9.6185 -7.1179 -7.1179 -7.0998 -7.0998 -7.0882 -7.0882 -7.0713 -7.0713 1.8184 1.8184 1.8745 1.8745 1.9112 1.9112 1.9419 1.9419 2.2017 2.2017 2.4820 2.4820 2.5663 2.5663 2.7084 2.7084 2.7408 2.7408 2.8151 2.8151 2.8818 2.8818 2.9915 2.9915 7.4300 7.4300 7.6294 7.6294 7.6619 7.6619 8.0017 8.0017 8.2460 8.2460 8.2951 8.2951 8.3574 8.3574 8.3953 8.3953 8.7959 8.7959 9.0806 9.0806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1991 0.1856 ( 20998 PWs) bands (ev): -47.6118 -47.6118 -47.6118 -47.6118 -47.6115 -47.6115 -47.6115 -47.6115 -26.2200 -26.2200 -26.2188 -26.2188 -26.2154 -26.2154 -26.2142 -26.2142 -19.6685 -19.6685 -19.6683 -19.6683 -19.6664 -19.6664 -19.6661 -19.6661 -19.4953 -19.4953 -19.4949 -19.4949 -19.4938 -19.4938 -19.4935 -19.4935 -19.4844 -19.4844 -19.4841 -19.4841 -19.4823 -19.4823 -19.4820 -19.4820 -9.9605 -9.9605 -9.9534 -9.9534 -9.9447 -9.9447 -9.9385 -9.9385 -9.7255 -9.7255 -9.7137 -9.7137 -9.6936 -9.6936 -9.6839 -9.6839 -9.6514 -9.6514 -9.6429 -9.6429 -9.6221 -9.6221 -9.6186 -9.6186 -7.1135 -7.1135 -7.1009 -7.1009 -7.0873 -7.0873 -7.0751 -7.0751 1.6748 1.6748 1.7091 1.7091 1.8923 1.8923 1.9169 1.9169 2.4307 2.4307 2.5876 2.5876 2.6525 2.6525 2.7294 2.7294 2.7753 2.7753 2.8218 2.8218 2.9353 2.9353 2.9844 2.9844 7.1905 7.1905 7.4004 7.4004 7.5294 7.5294 7.6308 7.6308 8.0128 8.0128 8.0413 8.0413 8.1430 8.1430 8.1874 8.1874 9.1171 9.1171 9.5193 9.5194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1854 ev ! total energy = -708.65812888 Ry Harris-Foulkes estimate = -708.65812888 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -430.32612745 Ry hartree contribution = 241.18092304 Ry xc contribution = -130.52685708 Ry ewald contribution = -388.98606739 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KNaSe.save init_run : 4.28s CPU 4.45s WALL ( 1 calls) electrons : 97.11s CPU 98.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 3.86s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 84.81s CPU 85.50s WALL ( 9 calls) sum_band : 11.37s CPU 11.54s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 0.75s CPU 0.78s WALL ( 9 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 228 calls) cegterg : 82.90s CPU 83.55s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 108 calls) addusdens : 0.51s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 55.05s CPU 55.66s WALL ( 557 calls) s_psi : 2.44s CPU 2.47s WALL ( 557 calls) g_psi : 0.08s CPU 0.08s WALL ( 437 calls) cdiaghg : 19.40s CPU 19.48s WALL ( 533 calls) cegterg:over : 3.63s CPU 3.61s WALL ( 437 calls) cegterg:upda : 2.56s CPU 2.56s WALL ( 437 calls) cegterg:last : 0.95s CPU 0.97s WALL ( 108 calls) cdiaghg:chol : 0.67s CPU 0.75s WALL ( 533 calls) cdiaghg:inve : 0.58s CPU 0.58s WALL ( 533 calls) cdiaghg:para : 1.48s CPU 1.40s WALL ( 1066 calls) Called by h_psi: h_psi:vloc : 49.70s CPU 50.33s WALL ( 557 calls) h_psi:vnl : 5.27s CPU 5.22s WALL ( 557 calls) add_vuspsi : 2.42s CPU 2.45s WALL ( 557 calls) General routines calbec : 3.82s CPU 3.76s WALL ( 665 calls) fft : 0.31s CPU 0.31s WALL ( 273 calls) ffts : 0.04s CPU 0.06s WALL ( 72 calls) fftw : 56.62s CPU 57.25s WALL ( 158944 calls) interpolate : 0.14s CPU 0.14s WALL ( 72 calls) Parallel routines fft_scatter : 37.86s CPU 38.52s WALL ( 159289 calls) PWSCF : 1m49.10s CPU 1m53.06s WALL This run was terminated on: 6:54:54 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=