Program PWSCF v.5.1.1 starts on 25Oct2015 at 8:42:29 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 13 4 1720 890 138 Max 23 14 6 1729 922 148 Sum 1015 661 199 82725 43587 6839 bravais-lattice index = 14 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 1068.9657 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.275445 celldm(2)= 1.000000 celldm(3)= 3.205195 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.205195 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.311994 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Zn read from file: /home/autes/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 S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1039978), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1039978), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1039978), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1039978), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1039978), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1039978), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1039978), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1039978), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1039978), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1039978), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1039978), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1039978), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 82725 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 43587 G-vectors FFT dimensions: ( 32, 32, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 240, 74) NL pseudopotentials 0.44 Mb ( 120, 238) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1723) G-vector shells 0.01 Mb ( 824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 240, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.54 Mb ( 238, 2, 74) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.99059, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 47.4 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 69.4 secs total energy = -512.56797166 Ry Harris-Foulkes estimate = -512.79013736 Ry estimated scf accuracy < 0.53478722 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 4.7 total cpu time spent up to now is 83.5 secs total energy = -512.62639771 Ry Harris-Foulkes estimate = -512.66428661 Ry estimated scf accuracy < 0.11853031 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.8 total cpu time spent up to now is 96.7 secs total energy = -512.63859859 Ry Harris-Foulkes estimate = -512.64848033 Ry estimated scf accuracy < 0.03687876 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 7.1 total cpu time spent up to now is 110.6 secs total energy = -512.64300088 Ry Harris-Foulkes estimate = -512.64379578 Ry estimated scf accuracy < 0.00625963 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 6.8 total cpu time spent up to now is 124.2 secs total energy = -512.64361494 Ry Harris-Foulkes estimate = -512.64381944 Ry estimated scf accuracy < 0.00238186 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 4.6 total cpu time spent up to now is 137.2 secs total energy = -512.64382278 Ry Harris-Foulkes estimate = -512.64380131 Ry estimated scf accuracy < 0.00025242 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 146.4 secs total energy = -512.64383909 Ry Harris-Foulkes estimate = -512.64384009 Ry estimated scf accuracy < 0.00002949 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 2.8 total cpu time spent up to now is 160.6 secs total energy = -512.64384472 Ry Harris-Foulkes estimate = -512.64384593 Ry estimated scf accuracy < 0.00000649 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 169.7 secs total energy = -512.64384573 Ry Harris-Foulkes estimate = -512.64384541 Ry estimated scf accuracy < 0.00000136 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 2.6 total cpu time spent up to now is 182.7 secs total energy = -512.64384606 Ry Harris-Foulkes estimate = -512.64384599 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 194.9 secs total energy = -512.64384612 Ry Harris-Foulkes estimate = -512.64384609 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 205.2 secs total energy = -512.64384613 Ry Harris-Foulkes estimate = -512.64384613 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 216.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5467 PWs) bands (ev): -9.7035 -9.7035 -9.5691 -9.5691 -8.9543 -8.9543 -8.7243 -8.7243 -8.5519 -8.5519 -8.3372 -8.3372 -8.3098 -8.3098 -8.0478 -8.0478 -7.5448 -7.5448 -7.4519 -7.4519 -7.4411 -7.4411 -6.9031 -6.9031 -5.7770 -5.7770 -4.6768 -4.6768 0.1934 0.1934 1.0677 1.0677 1.1539 1.1539 1.3387 1.3387 1.5945 1.5945 1.6383 1.6383 2.7467 2.7467 3.5944 3.5944 3.6865 3.6865 3.8269 3.8269 4.7680 4.7680 4.8484 4.8484 5.6543 5.6543 5.7183 5.7183 6.3623 6.3623 6.8091 6.8091 7.2415 7.2415 7.2810 7.2810 8.5108 8.5108 9.7633 9.7633 10.5235 10.5235 10.5889 10.5889 10.8659 10.8659 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 0.8580 0.8580 0.2489 0.2489 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 0.1040 ( 5456 PWs) bands (ev): -9.7035 -9.7035 -9.5691 -9.5691 -8.9543 -8.9543 -8.7243 -8.7243 -8.5518 -8.5518 -8.3372 -8.3372 -8.3098 -8.3098 -8.0469 -8.0469 -7.5449 -7.5449 -7.4521 -7.4521 -7.4410 -7.4410 -6.9079 -6.9079 -5.7641 -5.7641 -4.6885 -4.6885 0.1980 0.1980 1.0677 1.0677 1.1979 1.1979 1.3809 1.3809 1.6120 1.6120 1.6383 1.6383 2.4197 2.4197 3.5951 3.5951 3.6864 3.6864 4.2561 4.2561 4.7697 4.7697 4.8489 4.8489 5.6534 5.6534 5.7177 5.7177 5.7881 5.7881 7.2232 7.2232 7.2517 7.2517 7.2813 7.2813 8.5109 8.5109 9.7407 9.7407 10.4630 10.4630 10.5655 10.5655 10.8690 10.8691 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 0.9588 0.9588 0.7418 0.7418 0.2460 0.2460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5447 PWs) bands (ev): -9.8094 -9.7058 -9.5349 -9.4986 -9.1222 -8.8105 -8.7515 -8.6626 -8.5691 -8.5626 -8.3668 -8.3621 -8.3119 -8.3063 -7.8463 -7.8433 -7.5596 -7.5367 -7.4614 -7.4611 -7.4351 -7.4311 -6.7852 -6.7516 -5.5809 -5.5793 -4.5690 -4.5683 0.2448 0.2452 1.0860 1.0892 1.1431 1.1925 1.3508 1.3661 1.5757 1.5894 1.6313 1.6382 2.3662 2.3797 2.7892 2.8059 3.3352 3.3450 3.8137 3.8462 4.1168 4.1227 4.5268 4.5343 4.9911 5.0151 5.6564 5.6593 6.1673 6.1862 6.4770 6.4981 7.0225 7.0284 7.7648 7.7689 8.9812 9.0020 10.0539 10.0800 10.6022 10.6511 11.0814 11.1088 11.2301 11.2559 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 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 0.1650 0.1040 ( 5467 PWs) bands (ev): -9.8094 -9.7059 -9.5350 -9.4986 -9.1223 -8.8105 -8.7515 -8.6626 -8.5691 -8.5627 -8.3669 -8.3622 -8.3120 -8.3064 -7.8456 -7.8427 -7.5594 -7.5363 -7.4613 -7.4611 -7.4352 -7.4311 -6.7900 -6.7567 -5.5685 -5.5673 -4.5797 -4.5791 0.2397 0.2411 1.0859 1.0884 1.1690 1.2411 1.3723 1.4149 1.5905 1.6002 1.6329 1.6406 2.2889 2.2891 2.6872 2.7241 3.3351 3.3461 3.7857 3.8192 4.3186 4.3385 4.5265 4.5333 4.9599 4.9792 5.6583 5.6613 6.1233 6.1304 6.4129 6.4284 7.0214 7.0274 7.8940 7.9007 8.9106 8.9330 10.0653 10.0955 10.5909 10.6478 11.1390 11.1803 11.2057 11.2535 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 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 0.3299-0.0000 ( 5436 PWs) bands (ev): -9.8920 -9.8012 -9.4938 -9.4537 -9.1007 -8.8557 -8.6774 -8.6392 -8.5937 -8.5711 -8.4329 -8.4279 -8.3011 -8.3011 -7.6703 -7.6517 -7.4786 -7.4773 -7.4024 -7.4014 -7.1988 -7.1639 -6.4117 -6.3776 -5.1793 -5.1785 -4.3140 -4.3129 -0.0750 -0.0658 0.9079 0.9318 1.1331 1.1642 1.2442 1.3212 1.4662 1.4779 1.5911 1.6061 1.6554 1.6773 2.1170 2.1266 2.7541 2.7651 3.1036 3.1101 3.7940 3.8051 4.0105 4.0178 4.3058 4.3289 4.9773 4.9804 5.5350 5.5362 6.3381 6.3452 6.5623 6.5704 8.2129 8.2172 8.7842 8.7996 9.6525 9.6777 11.1033 11.1049 11.6541 11.6561 11.9436 12.0388 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 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 0.3299 0.1040 ( 5432 PWs) bands (ev): -9.8920 -9.8012 -9.4938 -9.4537 -9.1007 -8.8556 -8.6774 -8.6392 -8.5937 -8.5712 -8.4329 -8.4279 -8.3011 -8.3011 -7.6704 -7.6518 -7.4786 -7.4773 -7.4024 -7.4014 -7.1974 -7.1624 -6.4157 -6.3821 -5.1711 -5.1699 -4.3201 -4.3190 -0.0830 -0.0747 0.8988 0.9332 1.1307 1.1625 1.2540 1.3224 1.4543 1.4963 1.5819 1.6296 1.6524 1.6764 2.1919 2.2019 2.7550 2.7668 3.0507 3.0528 3.7576 3.7776 4.0047 4.0123 4.1654 4.1767 5.1482 5.1579 5.5428 5.5439 6.3762 6.3913 6.5558 6.5643 8.1705 8.1719 8.8016 8.8185 9.5576 9.5736 11.1484 11.1665 11.6867 11.6883 11.9032 12.0317 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 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 0.4949-0.0000 ( 5458 PWs) bands (ev): -9.9252 -9.8925 -9.4702 -9.4590 -8.9932 -8.9114 -8.6650 -8.6568 -8.5905 -8.5785 -8.4701 -8.4683 -8.2960 -8.2957 -7.6737 -7.6709 -7.4716 -7.4713 -7.3755 -7.3751 -6.5393 -6.5375 -6.0550 -6.0364 -4.9064 -4.9050 -4.0962 -4.0956 -1.0357 -1.0249 0.3627 0.3668 1.1411 1.1468 1.3246 1.3428 1.4436 1.4714 1.5600 1.6145 1.7362 1.7435 1.9388 1.9498 2.3571 2.3605 2.6801 2.6822 3.0832 3.1037 3.6608 3.6614 3.9930 4.0050 4.7577 4.7617 5.4099 5.4102 6.2005 6.2016 6.2534 6.2583 8.0086 8.0089 8.4013 8.4098 9.2925 9.2975 10.9012 10.9074 11.5612 11.5622 11.9088 11.9130 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 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 0.4949 0.1040 ( 5447 PWs) bands (ev): -9.9252 -9.8925 -9.4702 -9.4590 -8.9932 -8.9114 -8.6650 -8.6567 -8.5905 -8.5785 -8.4700 -8.4682 -8.2960 -8.2957 -7.6737 -7.6709 -7.4716 -7.4712 -7.3755 -7.3751 -6.5382 -6.5365 -6.0570 -6.0386 -4.9047 -4.9033 -4.0964 -4.0958 -1.0367 -1.0260 0.3627 0.3673 1.1327 1.1383 1.3266 1.3297 1.4262 1.4761 1.5401 1.6173 1.7333 1.7378 1.9645 1.9690 2.3579 2.3627 2.7767 2.7965 3.0637 3.0696 3.6515 3.6526 3.8529 3.8548 4.8129 4.8211 5.4220 5.4223 6.2329 6.2346 6.2919 6.2986 7.9180 7.9219 8.4409 8.4531 9.1560 9.1647 11.0822 11.1108 11.4441 11.4456 12.0888 12.1244 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 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 = 0.1429 0.2474-0.0000 ( 5420 PWs) bands (ev): -9.8865 -9.7471 -9.5077 -9.4575 -9.1488 -8.8100 -8.7067 -8.6367 -8.5891 -8.5725 -8.4066 -8.3995 -8.3140 -8.3100 -7.6831 -7.6351 -7.5301 -7.4872 -7.4174 -7.4107 -7.3486 -7.3050 -6.5136 -6.4787 -5.2899 -5.2888 -4.3869 -4.3857 0.1469 0.1540 1.0801 1.1146 1.1339 1.1544 1.3074 1.3466 1.4937 1.5355 1.5930 1.6532 1.7002 1.7263 2.2391 2.2811 2.7298 2.7904 3.3978 3.4433 3.5684 3.5917 4.0807 4.1068 4.7379 4.7437 5.2566 5.2635 5.4081 5.4260 6.3634 6.3729 6.5083 6.5229 8.5823 8.5881 9.1414 9.1719 9.9937 10.0720 10.6920 10.8073 11.3560 11.4204 11.5375 11.5876 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 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 = 0.1429 0.2474 0.1040 ( 5437 PWs) bands (ev): -9.8865 -9.7471 -9.5077 -9.4575 -9.1489 -8.8101 -8.7067 -8.6367 -8.5892 -8.5726 -8.4066 -8.3995 -8.3140 -8.3101 -7.6832 -7.6353 -7.5298 -7.4872 -7.4174 -7.4108 -7.3477 -7.3039 -6.5176 -6.4831 -5.2805 -5.2793 -4.3943 -4.3932 0.1357 0.1425 1.0705 1.1184 1.1355 1.1620 1.3249 1.3422 1.5067 1.5460 1.5985 1.6565 1.7720 1.7855 2.1879 2.2313 2.7080 2.7785 3.3608 3.3910 3.5549 3.5615 4.1154 4.1468 4.7135 4.7206 5.1752 5.1809 5.5535 5.5667 6.3602 6.3705 6.5252 6.5405 8.5836 8.5905 9.1272 9.1648 9.9775 10.0578 10.5793 10.6646 11.3670 11.4188 11.6826 11.6993 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 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 = 0.1429 0.4124-0.0000 ( 5458 PWs) bands (ev): -9.9562 -9.8032 -9.4789 -9.4545 -9.1150 -8.8152 -8.6810 -8.6383 -8.5987 -8.5735 -8.4471 -8.4414 -8.3182 -8.3158 -7.6723 -7.6522 -7.5226 -7.5077 -7.3892 -7.3873 -6.7387 -6.6841 -6.0822 -6.0567 -4.9840 -4.9807 -4.1475 -4.1462 -0.6107 -0.5970 0.6004 0.6095 1.1556 1.1882 1.2601 1.3505 1.4542 1.5036 1.5519 1.6092 1.6541 1.7365 1.8733 1.9607 2.0807 2.0940 2.7231 2.7505 3.2146 3.2447 3.6663 3.6931 4.0874 4.1018 4.8836 4.8980 5.1294 5.1417 5.7925 5.8167 6.3759 6.3914 8.6424 8.6524 9.0849 9.1093 9.7230 9.7675 11.1825 11.2215 11.6058 11.6962 11.9702 12.0532 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 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 = 0.1429 0.4124 0.1040 ( 5458 PWs) bands (ev): -9.9562 -9.8032 -9.4789 -9.4545 -9.1151 -8.8152 -8.6810 -8.6383 -8.5987 -8.5735 -8.4471 -8.4414 -8.3182 -8.3158 -7.6723 -7.6522 -7.5226 -7.5077 -7.3892 -7.3873 -6.7377 -6.6831 -6.0848 -6.0595 -4.9805 -4.9771 -4.1491 -4.1478 -0.6138 -0.6004 0.5996 0.6099 1.1551 1.1843 1.2595 1.3453 1.4437 1.5023 1.5326 1.6061 1.6455 1.7341 1.8974 1.9932 2.1007 2.1154 2.7523 2.7795 3.2306 3.2637 3.6273 3.6419 4.0148 4.0161 4.9412 4.9462 5.1015 5.1195 5.7868 5.8091 6.4424 6.4579 8.6338 8.6436 9.0783 9.1081 9.6740 9.7145 11.2481 11.2916 11.6083 11.6804 11.9951 12.0635 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 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 = 0.1429 0.5774-0.0000 ( 5462 PWs) bands (ev): -9.9821 -9.8316 -9.4676 -9.4562 -9.0892 -8.8236 -8.6794 -8.6457 -8.5994 -8.5696 -8.4593 -8.4584 -8.3191 -8.3176 -7.6741 -7.6616 -7.5250 -7.5124 -7.3804 -7.3782 -6.3280 -6.2677 -5.8817 -5.8714 -4.8843 -4.8807 -4.0355 -4.0344 -1.1310 -1.1198 0.2869 0.2945 1.1353 1.1726 1.2880 1.3890 1.4313 1.4952 1.5697 1.6149 1.6760 1.7324 1.7935 1.8671 1.9662 1.9862 2.5406 2.5610 3.0318 3.0477 3.3384 3.3740 3.7898 3.8011 4.7378 4.7584 5.1426 5.1545 5.5747 5.6012 6.3628 6.3765 8.5113 8.5191 8.9673 8.9791 9.4986 9.5346 11.0501 11.1218 11.5329 11.6263 12.0647 12.1504 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 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 = 0.1429 0.5774 0.1040 ( 5449 PWs) bands (ev): -9.9820 -9.8316 -9.4676 -9.4561 -9.0892 -8.8236 -8.6794 -8.6457 -8.5994 -8.5696 -8.4593 -8.4583 -8.3191 -8.3176 -7.6741 -7.6616 -7.5250 -7.5124 -7.3804 -7.3782 -6.3275 -6.2672 -5.8826 -5.8723 -4.8840 -4.8804 -4.0352 -4.0341 -1.1308 -1.1196 0.2875 0.2949 1.1293 1.1655 1.2906 1.3908 1.4307 1.4845 1.5711 1.6221 1.6715 1.7250 1.8078 1.8848 1.9547 1.9742 2.6096 2.6304 2.8623 2.8743 3.4582 3.5161 3.7899 3.8227 4.7888 4.8117 5.0563 5.0683 5.5656 5.5893 6.3609 6.3742 8.4674 8.4804 8.9473 8.9589 9.5462 9.5806 11.3045 11.3786 11.5779 11.6753 11.9811 12.0691 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 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 = 0.2857 0.4949-0.0000 ( 5456 PWs) bands (ev): -10.0046 -9.7828 -9.4628 -9.4539 -9.1648 -8.7594 -8.7042 -8.6368 -8.5894 -8.5754 -8.4269 -8.4253 -8.3611 -8.3584 -7.6646 -7.6406 -7.5851 -7.5669 -7.3846 -7.3822 -6.2451 -6.1599 -5.7390 -5.7240 -4.9117 -4.9067 -4.0095 -4.0078 -0.9837 -0.9694 0.3176 0.3371 1.0199 1.0821 1.1775 1.2238 1.2573 1.4336 1.4428 1.5255 1.5541 1.6748 1.7565 1.8909 2.1589 2.1901 2.2408 2.2733 3.1598 3.1760 3.3974 3.4237 3.5031 3.5106 4.5027 4.5204 4.9206 4.9332 5.2267 5.2455 6.4471 6.4542 8.8508 8.8609 9.3441 9.3601 10.6093 10.6503 10.9061 10.9325 11.5195 11.6013 12.5064 12.5990 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 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 = 0.2857 0.4949 0.1040 ( 5453 PWs) bands (ev): -10.0046 -9.7828 -9.4628 -9.4539 -9.1647 -8.7594 -8.7042 -8.6367 -8.5894 -8.5753 -8.4269 -8.4253 -8.3611 -8.3585 -7.6646 -7.6406 -7.5851 -7.5669 -7.3846 -7.3822 -6.2449 -6.1597 -5.7394 -5.7245 -4.9116 -4.9066 -4.0094 -4.0077 -0.9831 -0.9688 0.3172 0.3365 1.0263 1.1055 1.1602 1.2245 1.2505 1.4283 1.4401 1.5233 1.5453 1.6759 1.7706 1.9044 2.1317 2.1591 2.2788 2.3081 2.9962 3.0244 3.3300 3.3466 3.7985 3.8107 4.5498 4.5670 4.9012 4.9125 5.1090 5.1270 6.3960 6.4022 8.9034 8.9120 9.3928 9.4118 10.5849 10.6273 11.0375 11.0778 11.6740 11.7542 12.1584 12.2299 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 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 = 0.0000-0.1650 0.1040 ( 5467 PWs) bands (ev): -9.8094 -9.7058 -9.5350 -9.4986 -9.1223 -8.8105 -8.7515 -8.6626 -8.5691 -8.5627 -8.3669 -8.3622 -8.3120 -8.3064 -7.8456 -7.8427 -7.5596 -7.5365 -7.4613 -7.4610 -7.4352 -7.4312 -6.7897 -6.7564 -5.5689 -5.5676 -4.5795 -4.5789 0.2399 0.2411 1.0853 1.0902 1.1675 1.2414 1.3725 1.4119 1.5861 1.6015 1.6357 1.6406 2.3304 2.3381 2.6063 2.6508 3.3349 3.3447 3.8914 3.9271 4.2602 4.2774 4.5271 4.5345 4.9292 4.9528 5.6558 5.6589 6.1496 6.1577 6.3991 6.4120 7.0228 7.0286 7.9099 7.9114 8.9109 8.9368 10.0392 10.0672 10.5813 10.6425 11.0869 11.1496 11.2491 11.2581 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 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 = 0.0000-0.3299 0.1040 ( 5432 PWs) bands (ev): -9.8920 -9.8012 -9.4938 -9.4537 -9.1007 -8.8556 -8.6774 -8.6392 -8.5937 -8.5711 -8.4329 -8.4279 -8.3011 -8.3011 -7.6703 -7.6517 -7.4787 -7.4773 -7.4024 -7.4014 -7.1979 -7.1629 -6.4148 -6.3810 -5.1723 -5.1713 -4.3194 -4.3183 -0.0847 -0.0759 0.8918 0.9251 1.1319 1.1710 1.2586 1.3324 1.4822 1.4965 1.6214 1.6273 1.6941 1.6954 2.0645 2.0774 2.7546 2.7658 3.1326 3.1373 3.7565 3.7715 4.0039 4.0135 4.1527 4.1674 5.1463 5.1480 5.5390 5.5403 6.3804 6.3866 6.5593 6.5673 8.1591 8.1639 8.7705 8.7876 9.6097 9.6276 11.1991 11.2231 11.5663 11.5770 11.9440 12.0546 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 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 = 0.0000-0.4949 0.1040 ( 5447 PWs) bands (ev): -9.9252 -9.8925 -9.4702 -9.4590 -8.9932 -8.9114 -8.6650 -8.6567 -8.5905 -8.5785 -8.4700 -8.4683 -8.2960 -8.2957 -7.6736 -7.6709 -7.4716 -7.4712 -7.3755 -7.3751 -6.5386 -6.5369 -6.0564 -6.0378 -4.9052 -4.9038 -4.0962 -4.0956 -1.0375 -1.0267 0.3627 0.3674 1.1322 1.1388 1.3250 1.3496 1.4336 1.4661 1.5771 1.6220 1.7450 1.7451 1.9214 1.9289 2.3582 2.3618 2.7675 2.7676 3.0485 3.0686 3.6555 3.6567 3.8955 3.9075 4.8035 4.8093 5.4201 5.4206 6.2344 6.2358 6.2958 6.2987 7.8733 7.8781 8.4156 8.4259 9.2329 9.2436 11.1193 11.1242 11.3615 11.3681 12.1992 12.2009 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 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 =-0.1429-0.4124 0.1040 ( 5458 PWs) bands (ev): -9.9562 -9.8032 -9.4789 -9.4545 -9.1150 -8.8152 -8.6810 -8.6382 -8.5987 -8.5734 -8.4471 -8.4414 -8.3182 -8.3158 -7.6723 -7.6522 -7.5226 -7.5077 -7.3892 -7.3873 -6.7380 -6.6833 -6.0842 -6.0589 -4.9811 -4.9777 -4.1488 -4.1475 -0.6147 -0.6011 0.5986 0.6088 1.1560 1.1863 1.2611 1.3592 1.4490 1.4998 1.5629 1.6123 1.6572 1.7348 1.8870 1.9743 2.0582 2.0697 2.7757 2.8032 3.2986 3.3352 3.4611 3.4890 4.1655 4.1742 4.8142 4.8275 5.1696 5.1854 5.7864 5.8087 6.4393 6.4543 8.5768 8.5896 9.0901 9.1162 9.7623 9.8053 11.1196 11.1591 11.6433 11.7463 11.9702 12.0468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2660 ev ! total energy = -512.64384613 Ry Harris-Foulkes estimate = -512.64384613 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -212.87808763 Ry hartree contribution = 153.26265903 Ry xc contribution = -160.22681221 Ry ewald contribution = -292.80155673 Ry smearing contrib. (-TS) = -0.00004859 Ry convergence has been achieved in 13 iterations Writing output data file ZnxInS2x2.save init_run : 7.54s CPU 18.94s WALL ( 1 calls) electrons : 163.26s CPU 169.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 4.22s WALL ( 1 calls) potinit : 0.51s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 136.22s CPU 139.92s WALL ( 14 calls) sum_band : 20.17s CPU 20.61s WALL ( 14 calls) v_of_rho : 0.41s CPU 1.13s WALL ( 14 calls) v_h : 0.05s CPU 0.08s WALL ( 14 calls) v_xc : 0.36s CPU 0.70s WALL ( 14 calls) newd : 7.13s CPU 7.18s WALL ( 14 calls) mix_rho : 0.16s CPU 1.22s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.38s WALL ( 580 calls) cegterg : 129.48s CPU 132.97s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.93s CPU 2.98s WALL ( 280 calls) addusdens : 2.47s CPU 2.47s WALL ( 14 calls) Called by *egterg: h_psi : 64.64s CPU 66.29s WALL ( 1281 calls) s_psi : 10.83s CPU 10.89s WALL ( 1281 calls) g_psi : 0.12s CPU 0.15s WALL ( 981 calls) cdiaghg : 35.77s CPU 36.46s WALL ( 1241 calls) cegterg:over : 8.63s CPU 8.42s WALL ( 981 calls) cegterg:upda : 1.90s CPU 2.19s WALL ( 981 calls) cegterg:last : 1.09s CPU 1.18s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 45.39s CPU 46.11s WALL ( 1281 calls) h_psi:vnl : 19.17s CPU 20.05s WALL ( 1281 calls) add_vuspsi : 7.98s CPU 8.42s WALL ( 1281 calls) General routines calbec : 15.57s CPU 15.96s WALL ( 1561 calls) fft : 0.86s CPU 1.74s WALL ( 428 calls) ffts : 0.04s CPU 0.22s WALL ( 112 calls) fftw : 52.20s CPU 52.71s WALL ( 238968 calls) interpolate : 0.10s CPU 0.29s WALL ( 112 calls) Parallel routines fft_scatter : 41.64s CPU 41.96s WALL ( 239508 calls) PWSCF : 3m 1.31s CPU 3m46.40s WALL This run was terminated on: 8:46:15 25Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=