Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:33 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 30 19 6 2120 1142 185 Max 31 20 8 2128 1164 196 Sum 1085 717 221 76447 41459 6851 bravais-lattice index = 14 lattice parameter (alat) = 6.9920 a.u. unit-cell volume = 985.7445 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 6.991986 celldm(2)= 1.000000 celldm(3)= 2.883784 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 2.883784 ) 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 0.346767 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Cl 7.00 35.45300 Cl( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 Sym. Ops., with inversion, found (14 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.4418919 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.4418919 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4418919 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4418919 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4418919 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4418919 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.4418919 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.4418919 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1155889), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1155889), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1155889), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1155889), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1155889), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1155889), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1155889), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1155889), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1155889), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1155889), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 76447 G-vectors FFT dimensions: ( 40, 40, 108) Smooth grid: 41459 G-vectors FFT dimensions: ( 32, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 306, 62) NL pseudopotentials 0.48 Mb ( 153, 204) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2128) G-vector shells 0.01 Mb ( 972) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 306, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 51.99314, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 40.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 8.9 secs total energy = -435.52440619 Ry Harris-Foulkes estimate = -435.59853840 Ry estimated scf accuracy < 0.13472545 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.9 secs total energy = -435.55383391 Ry Harris-Foulkes estimate = -435.57114909 Ry estimated scf accuracy < 0.03064284 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 2.5 total cpu time spent up to now is 14.9 secs total energy = -435.56091694 Ry Harris-Foulkes estimate = -435.56193071 Ry estimated scf accuracy < 0.00234905 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 4.5 total cpu time spent up to now is 18.4 secs total energy = -435.56142587 Ry Harris-Foulkes estimate = -435.56183571 Ry estimated scf accuracy < 0.00083520 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.1 total cpu time spent up to now is 21.3 secs total energy = -435.56162611 Ry Harris-Foulkes estimate = -435.56164320 Ry estimated scf accuracy < 0.00003909 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.9 secs total energy = -435.56163540 Ry Harris-Foulkes estimate = -435.56163523 Ry estimated scf accuracy < 0.00000060 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.1 total cpu time spent up to now is 27.2 secs total energy = -435.56163572 Ry Harris-Foulkes estimate = -435.56163570 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 2.5 total cpu time spent up to now is 29.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5203 PWs) bands (ev): -12.2121 -12.2121 -12.0121 -12.0121 -11.7279 -11.7279 -11.5014 -11.5014 -3.5190 -3.5190 -3.4964 -3.4964 -3.4213 -3.4213 -3.3845 -3.3845 -3.2106 -3.2106 -3.1174 -3.1174 -3.0995 -3.0995 -3.0334 -3.0334 -2.7537 -2.7537 -2.7396 -2.7396 -1.2189 -1.2189 -0.7279 -0.7279 0.3156 0.3156 0.3774 0.3774 0.5412 0.5412 0.6022 0.6022 0.8041 0.8041 1.5324 1.5324 1.5882 1.5882 1.7276 1.7276 1.8516 1.8516 1.8917 1.8917 5.7005 5.7005 6.9202 6.9202 7.6629 7.6629 8.1044 8.1044 10.5894 10.5895 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 0.0000 0.1156 ( 5208 PWs) bands (ev): -12.1758 -12.1758 -12.0826 -12.0826 -11.6508 -11.6508 -11.5444 -11.5444 -3.5143 -3.5143 -3.5032 -3.5032 -3.4107 -3.4107 -3.3926 -3.3926 -3.1968 -3.1968 -3.1589 -3.1589 -3.0656 -3.0656 -3.0412 -3.0412 -2.7507 -2.7507 -2.7436 -2.7436 -1.1185 -1.1185 -0.8807 -0.8807 0.3607 0.3607 0.4149 0.4149 0.4868 0.4868 0.5406 0.5406 1.0510 1.0510 1.5060 1.5060 1.6022 1.6022 1.6475 1.6475 1.7959 1.7959 1.8379 1.8379 6.0057 6.0057 6.6083 6.6083 7.7704 7.7704 7.9915 7.9915 10.5143 10.5146 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 0.1667-0.0000 ( 5211 PWs) bands (ev): -12.1241 -12.1241 -11.9450 -11.9450 -11.6960 -11.6960 -11.4997 -11.4997 -3.5160 -3.5160 -3.4693 -3.4693 -3.4336 -3.4336 -3.3412 -3.3412 -3.1888 -3.1888 -3.0839 -3.0839 -3.0324 -3.0324 -2.9869 -2.9869 -2.7779 -2.7779 -2.7591 -2.7591 -1.2511 -1.2511 -1.0595 -1.0595 -0.1718 -0.1718 -0.0001 -0.0001 0.4663 0.4663 0.6660 0.6660 0.9885 0.9885 1.3789 1.3789 1.4356 1.4356 1.5770 1.5770 1.5851 1.5851 1.8424 1.8424 6.3229 6.3229 7.0932 7.0932 8.3810 8.3810 8.7271 8.7271 10.3874 10.3874 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 0.1667 0.1156 ( 5207 PWs) bands (ev): -12.0916 -12.0916 -12.0078 -12.0078 -11.6290 -11.6290 -11.5365 -11.5365 -3.5164 -3.5164 -3.4703 -3.4703 -3.4313 -3.4313 -3.3419 -3.3419 -3.1817 -3.1817 -3.0957 -3.0957 -3.0289 -3.0289 -2.9860 -2.9860 -2.7751 -2.7751 -2.7627 -2.7627 -1.2627 -1.2627 -1.0612 -1.0612 -0.1876 -0.1876 0.1143 0.1143 0.5019 0.5019 0.6174 0.6174 0.9003 0.9003 1.1777 1.1777 1.5096 1.5096 1.6276 1.6276 1.7117 1.7117 1.8101 1.8101 6.4618 6.4618 6.9206 6.9206 8.4301 8.4301 8.6803 8.6803 10.2924 10.2924 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 0.3333-0.0000 ( 5205 PWs) bands (ev): -11.9098 -11.9098 -11.7965 -11.7965 -11.6394 -11.6394 -11.5286 -11.5286 -3.4963 -3.4963 -3.4460 -3.4460 -3.3686 -3.3686 -3.2541 -3.2541 -3.1286 -3.1286 -3.0479 -3.0479 -2.8948 -2.8948 -2.8688 -2.8688 -2.7911 -2.7911 -2.7625 -2.7625 -1.8827 -1.8827 -1.7944 -1.7944 -0.6348 -0.6348 -0.4523 -0.4523 0.5196 0.5196 0.7336 0.7336 0.8573 0.8573 1.0878 1.0878 1.2499 1.2499 1.3465 1.3465 1.6120 1.6120 1.7609 1.7609 7.0266 7.0266 7.1433 7.1433 9.5088 9.5088 9.6691 9.6691 10.3702 10.3702 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 0.3333 0.1156 ( 5193 PWs) bands (ev): -11.8905 -11.8905 -11.8325 -11.8325 -11.6047 -11.6047 -11.5465 -11.5465 -3.4967 -3.4967 -3.4456 -3.4456 -3.3694 -3.3694 -3.2555 -3.2555 -3.1240 -3.1240 -3.0472 -3.0472 -2.8935 -2.8935 -2.8696 -2.8696 -2.7879 -2.7879 -2.7637 -2.7637 -1.9824 -1.9824 -1.6714 -1.6714 -0.7747 -0.7747 -0.3165 -0.3165 0.5377 0.5377 0.7492 0.7492 0.8365 0.8365 0.9497 0.9497 1.2491 1.2491 1.4490 1.4490 1.6262 1.6262 1.7518 1.7518 6.8719 6.8719 7.2966 7.2966 9.5200 9.5200 9.8102 9.8102 10.1471 10.1471 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 = 0.0000-0.5000 0.0000 ( 5184 PWs) bands (ev): -11.7199 -11.7199 -11.7199 -11.7199 -11.6161 -11.6161 -11.6161 -11.6161 -3.4636 -3.4636 -3.4636 -3.4636 -3.2393 -3.2393 -3.2393 -3.2393 -3.0374 -3.0374 -3.0374 -3.0374 -2.8192 -2.8192 -2.8192 -2.8192 -2.7031 -2.7031 -2.7031 -2.7031 -2.3791 -2.3791 -2.3791 -2.3791 -0.6475 -0.6475 -0.6475 -0.6475 0.5454 0.5454 0.5454 0.5454 0.9261 0.9261 0.9261 0.9261 1.3109 1.3109 1.3109 1.3109 1.6604 1.6604 1.6604 1.6604 7.1168 7.1168 7.1168 7.1168 10.1357 10.1357 10.1358 10.1358 10.6168 10.6168 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 = 0.0000-0.5000 0.1156 ( 5190 PWs) bands (ev): -11.7198 -11.7198 -11.7198 -11.7198 -11.6162 -11.6162 -11.6162 -11.6162 -3.4635 -3.4635 -3.4635 -3.4635 -3.2383 -3.2383 -3.2383 -3.2383 -3.0410 -3.0410 -3.0410 -3.0410 -2.8228 -2.8228 -2.8228 -2.8228 -2.7077 -2.7077 -2.7077 -2.7077 -2.3533 -2.3533 -2.3533 -2.3533 -0.7235 -0.7235 -0.7235 -0.7235 0.7448 0.7448 0.7448 0.7448 0.9263 0.9263 0.9263 0.9263 1.1655 1.1655 1.1655 1.1655 1.6601 1.6601 1.6601 1.6601 7.1535 7.1535 7.1535 7.1535 9.9792 9.9792 9.9792 9.9792 10.6999 10.6999 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 = 0.1667 0.1667-0.0000 ( 5195 PWs) bands (ev): -12.0404 -12.0404 -11.8804 -11.8804 -11.6634 -11.6634 -11.4931 -11.4931 -3.5056 -3.5056 -3.4561 -3.4561 -3.4293 -3.4293 -3.3109 -3.3109 -3.1605 -3.1605 -3.0259 -3.0259 -3.0055 -3.0055 -2.9438 -2.9438 -2.8080 -2.8080 -2.7772 -2.7772 -1.2682 -1.2682 -1.2133 -1.2133 -0.2453 -0.2453 0.0154 0.0154 0.1183 0.1183 0.1881 0.1881 1.0760 1.0760 1.1601 1.1601 1.2358 1.2358 1.4561 1.4561 1.5434 1.5434 1.6511 1.6511 6.9361 6.9361 7.4773 7.4773 8.9165 8.9165 9.3791 9.3791 10.3924 10.3924 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 = 0.1667 0.1667 0.1156 ( 5220 PWs) bands (ev): -12.0112 -12.0112 -11.9366 -11.9366 -11.6046 -11.6046 -11.5249 -11.5249 -3.5066 -3.5066 -3.4564 -3.4564 -3.4278 -3.4278 -3.3123 -3.3123 -3.1544 -3.1544 -3.0267 -3.0267 -3.0099 -3.0099 -2.9427 -2.9427 -2.8055 -2.8055 -2.7805 -2.7805 -1.2682 -1.2682 -1.2415 -1.2415 -0.1637 -0.1637 -0.0231 -0.0231 0.1663 0.1663 0.1994 0.1994 0.9958 0.9958 1.0357 1.0357 1.2637 1.2637 1.4383 1.4383 1.6184 1.6184 1.6968 1.6968 7.0587 7.0587 7.3282 7.3282 9.0333 9.0333 9.2730 9.2730 10.3807 10.3807 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 = 0.1667 0.3333-0.0000 ( 5199 PWs) bands (ev): -11.8387 -11.8387 -11.7379 -11.7379 -11.6046 -11.6046 -11.5080 -11.5080 -3.4815 -3.4815 -3.4276 -3.4276 -3.3632 -3.3632 -3.2387 -3.2387 -3.1067 -3.1067 -3.0044 -3.0044 -2.9255 -2.9255 -2.8257 -2.8257 -2.8150 -2.8150 -2.7634 -2.7634 -1.8400 -1.8400 -1.7290 -1.7290 -0.5979 -0.5979 -0.3328 -0.3328 0.1888 0.1888 0.2983 0.2983 0.5842 0.5842 0.9408 0.9408 1.1344 1.1344 1.1535 1.1535 1.4318 1.4318 1.5465 1.5465 7.6504 7.6504 7.6844 7.6844 9.5868 9.5868 9.8124 9.8124 10.2996 10.2996 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 = 0.1667 0.3333 0.1156 ( 5198 PWs) bands (ev): -11.8210 -11.8210 -11.7710 -11.7710 -11.5729 -11.5729 -11.5242 -11.5242 -3.4817 -3.4817 -3.4269 -3.4269 -3.3649 -3.3649 -3.2400 -3.2400 -3.1033 -3.1033 -3.0036 -3.0036 -2.9255 -2.9255 -2.8254 -2.8254 -2.8121 -2.8121 -2.7636 -2.7636 -1.9013 -1.9013 -1.6577 -1.6577 -0.6692 -0.6692 -0.2669 -0.2669 0.1872 0.1872 0.2935 0.2935 0.5567 0.5567 0.9729 0.9729 1.0764 1.0764 1.2899 1.2899 1.3829 1.3829 1.5100 1.5100 7.5287 7.5287 7.8285 7.8285 9.5374 9.5374 9.9282 9.9283 10.1590 10.1591 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 = 0.1667-0.5000 0.0000 ( 5176 PWs) bands (ev): -11.6624 -11.6624 -11.6611 -11.6611 -11.5823 -11.5823 -11.5823 -11.5823 -3.4552 -3.4552 -3.4299 -3.4299 -3.2448 -3.2448 -3.2165 -3.2165 -3.0423 -3.0423 -3.0340 -3.0340 -2.8979 -2.8979 -2.7971 -2.7971 -2.6950 -2.6950 -2.6929 -2.6929 -2.2822 -2.2822 -2.2536 -2.2536 -0.5247 -0.5247 -0.5199 -0.5199 0.3405 0.3405 0.3559 0.3559 0.5387 0.5387 0.5408 0.5408 1.1790 1.1790 1.1900 1.1900 1.3605 1.3605 1.3763 1.3763 7.7180 7.7180 7.7348 7.7348 9.7314 9.7314 9.7316 9.7316 10.2326 10.2341 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 = 0.1667-0.5000 0.1156 ( 5164 PWs) bands (ev): -11.6623 -11.6623 -11.6610 -11.6610 -11.5824 -11.5824 -11.5824 -11.5824 -3.4547 -3.4547 -3.4298 -3.4298 -3.2450 -3.2450 -3.2150 -3.2150 -3.0446 -3.0446 -3.0354 -3.0354 -2.9016 -2.9016 -2.7986 -2.7986 -2.6982 -2.6982 -2.6956 -2.6956 -2.2663 -2.2663 -2.2366 -2.2366 -0.5666 -0.5666 -0.5630 -0.5630 0.2914 0.2914 0.3031 0.3031 0.7074 0.7074 0.7146 0.7146 1.0724 1.0724 1.0878 1.0878 1.3787 1.3787 1.3939 1.3939 7.7181 7.7181 7.7349 7.7349 9.6468 9.6468 9.6483 9.6483 10.2682 10.2684 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 = 0.3333 0.3333-0.0000 ( 5193 PWs) bands (ev): -11.6748 -11.6748 -11.6122 -11.6122 -11.5374 -11.5374 -11.4819 -11.4819 -3.4302 -3.4302 -3.3630 -3.3630 -3.3322 -3.3322 -3.1995 -3.1995 -3.0848 -3.0848 -2.9867 -2.9867 -2.9711 -2.9711 -2.7831 -2.7831 -2.7631 -2.7631 -2.7291 -2.7291 -1.9501 -1.9501 -1.7951 -1.7951 -0.7602 -0.7602 -0.4024 -0.4024 -0.1259 -0.1259 0.0798 0.0798 0.5302 0.5302 0.5915 0.5915 0.6135 0.6135 0.9541 0.9541 1.0862 1.0862 1.2515 1.2515 8.0972 8.0972 8.1988 8.1988 9.0429 9.0429 9.1814 9.1814 9.7048 9.7049 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 = 0.3333 0.3333 0.1156 ( 5203 PWs) bands (ev): -11.6630 -11.6630 -11.6338 -11.6338 -11.5176 -11.5176 -11.4918 -11.4918 -3.4285 -3.4285 -3.3625 -3.3625 -3.3358 -3.3358 -3.2004 -3.2004 -3.0833 -3.0833 -2.9855 -2.9855 -2.9728 -2.9728 -2.7817 -2.7817 -2.7623 -2.7623 -2.7284 -2.7284 -1.9258 -1.9258 -1.8293 -1.8293 -0.6811 -0.6811 -0.5022 -0.5022 -0.0768 -0.0768 0.0277 0.0277 0.4783 0.4783 0.5420 0.5420 0.7933 0.7933 1.0035 1.0035 1.0472 1.0472 1.1942 1.1942 8.1425 8.1425 8.2109 8.2109 9.0591 9.0591 9.3881 9.3881 9.4522 9.4522 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 = 0.3333-0.5000 0.0000 ( 5192 PWs) bands (ev): -11.5417 -11.5417 -11.5402 -11.5402 -11.5131 -11.5131 -11.5130 -11.5130 -3.3792 -3.3792 -3.3513 -3.3513 -3.2616 -3.2616 -3.1754 -3.1754 -3.0442 -3.0442 -3.0342 -3.0342 -2.9634 -2.9634 -2.7857 -2.7857 -2.6929 -2.6929 -2.6892 -2.6892 -2.1861 -2.1861 -2.1062 -2.1062 -0.5380 -0.5380 -0.5251 -0.5251 -0.0467 -0.0467 -0.0347 -0.0347 0.4212 0.4212 0.4246 0.4246 0.7282 0.7282 0.7524 0.7524 0.9377 0.9377 0.9731 0.9731 8.1985 8.1985 8.2136 8.2136 8.6640 8.6640 8.6673 8.6673 9.6547 9.6580 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 = 0.3333-0.5000 0.1156 ( 5176 PWs) bands (ev): -11.5415 -11.5415 -11.5401 -11.5401 -11.5132 -11.5132 -11.5131 -11.5131 -3.3771 -3.3771 -3.3512 -3.3512 -3.2637 -3.2637 -3.1736 -3.1736 -3.0440 -3.0440 -3.0346 -3.0346 -2.9661 -2.9661 -2.7864 -2.7864 -2.6943 -2.6943 -2.6895 -2.6895 -2.1840 -2.1840 -2.1036 -2.1036 -0.4953 -0.4953 -0.4834 -0.4834 -0.1259 -0.1259 -0.1205 -0.1205 0.4618 0.4618 0.4744 0.4744 0.6991 0.6991 0.7314 0.7314 0.9604 0.9604 0.9936 0.9936 8.1632 8.1632 8.1774 8.1774 8.8595 8.8595 8.8596 8.8596 9.3938 9.3945 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 =-0.5000-0.5000 0.0000 ( 5164 PWs) bands (ev): -11.4796 -11.4796 -11.4796 -11.4796 -11.4758 -11.4758 -11.4758 -11.4758 -3.2974 -3.2974 -3.2974 -3.2974 -3.2246 -3.2246 -3.2246 -3.2246 -3.0251 -3.0251 -3.0251 -3.0251 -2.8589 -2.8589 -2.8589 -2.8589 -2.7185 -2.7185 -2.7185 -2.7185 -2.2333 -2.2333 -2.2333 -2.2333 -0.5486 -0.5486 -0.5486 -0.5486 0.1352 0.1352 0.1352 0.1352 0.3154 0.3154 0.3154 0.3154 0.3818 0.3818 0.3818 0.3818 0.7924 0.7924 0.7924 0.7924 8.1821 8.1821 8.1821 8.1821 8.1987 8.1987 8.1987 8.1987 9.4667 9.4667 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 =-0.5000-0.5000 0.1156 ( 5172 PWs) bands (ev): -11.4791 -11.4791 -11.4791 -11.4791 -11.4763 -11.4763 -11.4763 -11.4763 -3.2953 -3.2953 -3.2953 -3.2953 -3.2261 -3.2261 -3.2261 -3.2261 -3.0255 -3.0255 -3.0255 -3.0255 -2.8585 -2.8585 -2.8585 -2.8585 -2.7200 -2.7200 -2.7200 -2.7200 -2.2340 -2.2340 -2.2340 -2.2340 -0.5526 -0.5526 -0.5526 -0.5526 0.1795 0.1795 0.1795 0.1795 0.2710 0.2710 0.2710 0.2710 0.4181 0.4181 0.4181 0.4181 0.7559 0.7559 0.7559 0.7559 8.2152 8.2152 8.2152 8.2152 8.4549 8.4549 8.4549 8.4550 9.0693 9.0693 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 4.9855 ev ! total energy = -435.56163573 Ry Harris-Foulkes estimate = -435.56163572 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.75464710 Ry hartree contribution = 161.94051629 Ry xc contribution = -137.87296870 Ry ewald contribution = -215.87453622 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnCl2.save init_run : 0.98s CPU 1.18s WALL ( 1 calls) electrons : 26.33s CPU 26.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.80s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.48s CPU 21.88s WALL ( 9 calls) sum_band : 3.98s CPU 4.02s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.88s CPU 0.90s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 380 calls) cegterg : 19.87s CPU 20.19s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.17s WALL ( 180 calls) addusdens : 0.54s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 12.14s CPU 12.40s WALL ( 720 calls) s_psi : 1.27s CPU 1.33s WALL ( 720 calls) g_psi : 0.03s CPU 0.03s WALL ( 520 calls) cdiaghg : 4.69s CPU 4.78s WALL ( 680 calls) cegterg:over : 0.89s CPU 0.84s WALL ( 520 calls) cegterg:upda : 0.67s CPU 0.62s WALL ( 520 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 180 calls) cdiaghg:chol : 0.27s CPU 0.28s WALL ( 680 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 680 calls) cdiaghg:para : 0.25s CPU 0.30s WALL ( 1360 calls) Called by h_psi: h_psi:vloc : 9.37s CPU 9.53s WALL ( 720 calls) h_psi:vnl : 2.73s CPU 2.82s WALL ( 720 calls) add_vuspsi : 1.50s CPU 1.54s WALL ( 720 calls) General routines calbec : 1.64s CPU 1.70s WALL ( 900 calls) fft : 0.07s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 10.29s CPU 10.44s WALL ( 146860 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.03s CPU 5.13s WALL ( 147205 calls) PWSCF : 30.15s CPU 32.06s WALL This run was terminated on: 16:59: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=