Program PWSCF v.5.1.1 starts on 13Jun2016 at 16:10:44 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 59 16 5 3413 502 83 Max 60 17 6 3418 519 88 Sum 2861 793 241 163955 24477 4089 bravais-lattice index = 14 lattice parameter (alat) = 7.4833 a.u. unit-cell volume = 601.0841 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 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)= 7.483315 celldm(2)= 1.000000 celldm(3)= 1.434343 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.434343 ) 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 0.697183 ) 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Cd 12.00 112.41100 Cd( 1.00) Zn 12.00 65.40900 Zn( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] 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 [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1742958), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3485915), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1742958), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3485915), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1742958), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3485915), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1742958), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3485915), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1742958), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3485915), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1742958), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3485915), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1742958), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3485915), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1742958), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3485915), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1742958), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3485915), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1742958), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3485915), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 163955 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 24477 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 140, 44) NL pseudopotentials 0.15 Mb ( 70, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3415) G-vector shells 0.01 Mb ( 1617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 140, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 35.99265, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 55.2 secs per-process dynamical memory: 48.8 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 = 3.77E-04, avg # of iterations = 3.1 total cpu time spent up to now is 70.0 secs total energy = -290.75492496 Ry Harris-Foulkes estimate = -290.79655584 Ry estimated scf accuracy < 0.13347582 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 1.8 total cpu time spent up to now is 75.0 secs total energy = -290.75279218 Ry Harris-Foulkes estimate = -290.76331309 Ry estimated scf accuracy < 0.03185972 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 3.4 total cpu time spent up to now is 81.2 secs total energy = -290.75934638 Ry Harris-Foulkes estimate = -290.75968518 Ry estimated scf accuracy < 0.00325851 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.05E-06, avg # of iterations = 3.9 total cpu time spent up to now is 86.8 secs total energy = -290.75970138 Ry Harris-Foulkes estimate = -290.75960876 Ry estimated scf accuracy < 0.00102461 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 2.7 total cpu time spent up to now is 91.6 secs total energy = -290.75976469 Ry Harris-Foulkes estimate = -290.75976625 Ry estimated scf accuracy < 0.00002473 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-08, avg # of iterations = 4.0 total cpu time spent up to now is 99.2 secs total energy = -290.75978245 Ry Harris-Foulkes estimate = -290.75978050 Ry estimated scf accuracy < 0.00000742 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 105.1 secs total energy = -290.75978453 Ry Harris-Foulkes estimate = -290.75978477 Ry estimated scf accuracy < 0.00000432 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.7 total cpu time spent up to now is 110.3 secs total energy = -290.75978629 Ry Harris-Foulkes estimate = -290.75978550 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 116.2 secs total energy = -290.75978674 Ry Harris-Foulkes estimate = -290.75978638 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.1 secs total energy = -290.75978695 Ry Harris-Foulkes estimate = -290.75978676 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 126.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3031 PWs) bands (ev): -7.0402 -7.0402 -6.1000 -6.1000 -2.2112 -2.2112 -2.1135 -2.1135 -1.5946 -1.5946 -1.5286 -1.5286 -1.3642 -1.3642 -0.5266 -0.5266 -0.3946 -0.3946 -0.2086 -0.2086 -0.1037 -0.1037 0.0863 0.0863 1.4435 1.4435 3.6132 3.6132 3.6212 3.6212 5.5533 5.5533 5.7253 5.7253 5.7554 5.7554 7.1753 7.1753 9.3326 9.3326 9.8661 9.8661 12.0081 12.0083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1743 ( 3047 PWs) bands (ev): -6.9425 -6.9425 -6.2124 -6.2124 -2.2112 -2.2112 -2.1535 -2.1535 -1.6315 -1.6315 -1.5087 -1.5087 -1.3775 -1.3775 -0.5401 -0.5401 -0.4591 -0.4591 -0.2663 -0.2663 -0.1018 -0.1018 0.0442 0.0442 2.0249 2.0249 3.8465 3.8465 3.8526 3.8526 4.5696 4.5696 5.3918 5.3918 5.4137 5.4137 8.2976 8.2976 9.5419 9.5419 9.9668 9.9668 11.5468 11.5468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3486 ( 3022 PWs) bands (ev): -6.7975 -6.7975 -6.3724 -6.3724 -2.2068 -2.2068 -2.1993 -2.1993 -1.6578 -1.6578 -1.4956 -1.4956 -1.3876 -1.3876 -0.5422 -0.5422 -0.5285 -0.5285 -0.3013 -0.3013 -0.1023 -0.1023 0.0257 0.0257 3.2087 3.2087 3.2212 3.2212 4.2374 4.2374 4.2440 4.2440 4.9148 4.9148 4.9195 4.9195 9.5700 9.5700 9.6787 9.6787 10.3301 10.3301 10.4343 10.4343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3058 PWs) bands (ev): -6.9319 -6.9312 -6.1076 -6.1075 -2.2369 -2.1541 -2.1482 -2.0600 -1.6234 -1.5450 -1.5328 -1.4415 -1.3798 -1.3645 -0.5422 -0.5003 -0.4572 -0.3215 -0.1905 -0.1739 -0.1310 -0.0199 0.1012 0.1118 1.4449 1.4616 3.0711 3.1007 3.7861 3.7944 4.6050 4.6203 5.3118 5.3298 5.6532 5.6665 8.1557 8.1639 9.6101 9.6209 10.5967 10.6055 11.8823 11.9237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1743 ( 3054 PWs) bands (ev): -6.8451 -6.8445 -6.2029 -6.2022 -2.2315 -2.1719 -2.1503 -2.0938 -1.6335 -1.5795 -1.5087 -1.4373 -1.3926 -1.3789 -0.5473 -0.5212 -0.4835 -0.3694 -0.2641 -0.2093 -0.0987 -0.0436 0.0344 0.0488 1.8110 1.8169 3.3682 3.3867 3.9267 3.9404 3.9924 3.9964 5.3632 5.3686 5.3944 5.4190 8.5737 8.5778 9.8338 9.8351 10.6869 10.6976 11.8624 11.8737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3486 ( 3070 PWs) bands (ev): -6.7179 -6.7179 -6.3389 -6.3370 -2.2204 -2.1913 -2.1518 -2.1354 -1.6439 -1.6008 -1.4989 -1.4329 -1.4047 -1.3922 -0.5452 -0.5437 -0.5058 -0.4427 -0.3048 -0.2348 -0.0866 -0.0758 0.0094 0.0214 2.4577 2.4630 2.8001 2.8055 4.3243 4.3265 4.4563 4.4796 4.6939 4.7522 4.9808 4.9812 9.4860 9.4873 9.7976 9.8029 11.0352 11.0462 11.1876 11.2014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3052 PWs) bands (ev): -6.6611 -6.6601 -6.1679 -6.1673 -2.2303 -2.1732 -2.0708 -2.0055 -1.6191 -1.5514 -1.4764 -1.3928 -1.3435 -1.3264 -0.5428 -0.4955 -0.4398 -0.2761 -0.2082 -0.1392 -0.0252 -0.0203 0.0928 0.1507 1.4319 1.4648 2.7657 2.7782 3.1595 3.1726 4.2224 4.2365 4.4920 4.5074 5.3926 5.4110 9.3090 9.3110 10.0143 10.0491 11.3705 11.4453 12.0699 12.1034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1743 ( 3057 PWs) bands (ev): -6.6076 -6.6071 -6.2169 -6.2162 -2.2203 -2.1769 -2.0516 -2.0111 -1.6102 -1.5528 -1.4551 -1.3899 -1.3528 -1.3234 -0.5296 -0.4919 -0.4399 -0.2912 -0.1989 -0.1380 -0.0350 -0.0186 0.0725 0.1219 1.2024 1.2137 2.3832 2.3853 3.6328 3.6642 4.3425 4.3505 5.0053 5.0062 5.2715 5.2844 8.8368 8.8440 9.9668 9.9726 11.3971 11.4408 12.4912 12.5267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3486 ( 3062 PWs) bands (ev): -6.5345 -6.5336 -6.2870 -6.2840 -2.2081 -2.1786 -2.0341 -2.0189 -1.6007 -1.5496 -1.4309 -1.3939 -1.3698 -1.3142 -0.5067 -0.4746 -0.4528 -0.2935 -0.2314 -0.1362 -0.0443 -0.0143 0.0289 0.0412 1.2943 1.2978 1.7643 1.7743 4.5078 4.5106 4.7032 4.7208 4.8025 4.8384 5.1051 5.1058 8.9648 8.9683 9.2632 9.2703 11.9429 11.9600 12.3619 12.3887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3076 PWs) bands (ev): -6.4110 -6.4110 -6.3066 -6.3066 -2.2001 -2.2001 -2.0037 -2.0037 -1.5898 -1.5898 -1.4370 -1.4370 -1.2863 -1.2863 -0.5088 -0.5088 -0.3339 -0.3339 -0.1929 -0.1929 -0.0116 -0.0116 0.0456 0.0456 1.7299 1.7299 2.2689 2.2689 3.1724 3.1724 3.7087 3.7087 4.6070 4.6070 5.1121 5.1121 9.9406 9.9406 10.2968 10.2968 11.5740 11.5741 11.8382 11.8382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1743 ( 3052 PWs) bands (ev): -6.4104 -6.4104 -6.2971 -6.2971 -2.1933 -2.1933 -1.9809 -1.9809 -1.5789 -1.5789 -1.4119 -1.4119 -1.2795 -1.2795 -0.4884 -0.4884 -0.3070 -0.3070 -0.1618 -0.1618 0.0091 0.0091 0.0661 0.0661 1.1988 1.1988 1.5346 1.5346 4.1208 4.1208 4.3726 4.3726 4.6093 4.6093 5.1380 5.1380 9.3249 9.3249 9.4712 9.4712 11.7145 11.7145 12.3491 12.3492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3486 ( 3044 PWs) bands (ev): -6.4097 -6.4097 -6.2875 -6.2875 -2.1867 -2.1867 -1.9607 -1.9607 -1.5662 -1.5662 -1.3896 -1.3896 -1.2624 -1.2624 -0.4650 -0.4650 -0.2689 -0.2689 -0.1088 -0.1088 0.0311 0.0311 0.1152 0.1152 0.7512 0.7512 1.0903 1.0903 4.6099 4.6099 4.8306 4.8306 4.9703 4.9703 5.1658 5.1658 8.7250 8.7250 8.7717 8.7717 12.0790 12.0790 12.6558 12.7528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3061 PWs) bands (ev): -6.8292 -6.8281 -6.1072 -6.1072 -2.2243 -2.1465 -2.1414 -2.0310 -1.6260 -1.5194 -1.5004 -1.4016 -1.3982 -1.3590 -0.5340 -0.4913 -0.4600 -0.3044 -0.1995 -0.1230 -0.1103 -0.0265 0.1130 0.1499 1.4639 1.4816 3.2033 3.2438 3.2723 3.2822 4.2393 4.2437 5.0918 5.1030 5.1884 5.1986 8.8258 8.8272 10.4067 10.4100 10.8564 10.8787 11.1041 11.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1743 ( 3053 PWs) bands (ev): -6.7522 -6.7514 -6.1886 -6.1875 -2.2139 -2.1595 -2.1375 -2.0567 -1.6215 -1.5347 -1.4910 -1.4146 -1.3976 -1.3730 -0.5408 -0.5061 -0.4762 -0.3253 -0.2588 -0.1561 -0.0811 -0.0322 0.0426 0.0540 1.7304 1.7538 3.0791 3.0867 3.6694 3.6802 3.8943 3.9265 4.7862 4.8076 5.3931 5.4168 9.0886 9.0969 10.6866 10.6935 10.7796 10.8108 11.5984 11.6108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3486 ( 3066 PWs) bands (ev): -6.6409 -6.6408 -6.3045 -6.3020 -2.2008 -2.1600 -2.1402 -2.0924 -1.6127 -1.5466 -1.4932 -1.4272 -1.3944 -1.3893 -0.5424 -0.5285 -0.4781 -0.3914 -0.2933 -0.1761 -0.0634 -0.0586 -0.0100 0.0160 2.3744 2.3811 2.4436 2.4479 3.7904 3.8007 4.0864 4.0970 4.8314 4.8727 5.0921 5.1151 9.7095 9.7154 10.2914 10.2945 11.3350 11.3607 11.6859 11.7317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3068 PWs) bands (ev): -6.5757 -6.5743 -6.1457 -6.1451 -2.1998 -2.1496 -2.0886 -1.9766 -1.6013 -1.5142 -1.4871 -1.3823 -1.3362 -1.3131 -0.5239 -0.4659 -0.4402 -0.2606 -0.2130 -0.1066 -0.0610 -0.0167 0.1100 0.1760 1.4562 1.4833 2.8599 2.8709 3.0795 3.1037 3.6909 3.7169 4.4511 4.4658 4.8286 4.8572 9.6520 9.6632 10.5044 10.5271 11.0521 11.0644 11.5553 11.5841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1743 ( 3067 PWs) bands (ev): -6.5288 -6.5279 -6.1890 -6.1876 -2.1880 -2.1467 -2.0723 -1.9804 -1.5806 -1.5149 -1.4682 -1.3858 -1.3410 -1.3083 -0.5203 -0.4559 -0.4403 -0.2654 -0.2090 -0.0960 -0.0547 -0.0225 0.0866 0.1440 1.3038 1.3276 2.3742 2.3800 3.3249 3.3513 4.0453 4.0633 4.5927 4.6298 4.8787 4.9146 9.4825 9.4921 10.4875 10.4948 11.2961 11.3171 11.7000 11.7517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3486 ( 3058 PWs) bands (ev): -6.4646 -6.4638 -6.2503 -6.2472 -2.1813 -2.1329 -2.0579 -1.9870 -1.5559 -1.5074 -1.4505 -1.3950 -1.3536 -1.2991 -0.5130 -0.4520 -0.4225 -0.2740 -0.2239 -0.0914 -0.0427 -0.0208 0.0361 0.0656 1.4057 1.4131 1.8213 1.8385 3.6307 3.6417 4.1306 4.1438 4.6938 4.7056 5.0840 5.0999 9.5217 9.5263 10.0230 10.0258 11.7146 11.7707 12.3597 12.3735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3056 PWs) bands (ev): -6.3446 -6.3444 -6.2636 -6.2624 -2.1703 -2.1640 -2.0532 -1.9492 -1.5718 -1.5351 -1.4867 -1.3951 -1.2876 -1.2717 -0.5107 -0.4483 -0.3866 -0.2640 -0.1855 -0.1582 -0.0917 0.0256 0.0711 0.0744 1.6653 1.6708 2.2766 2.2786 3.2507 3.2643 3.7403 3.7480 4.0461 4.0618 4.5953 4.6416 10.1870 10.1892 10.5261 10.5296 10.8703 10.8782 11.5297 11.5301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1743 ( 3072 PWs) bands (ev): -6.3445 -6.3442 -6.2565 -6.2555 -2.1714 -2.1461 -2.0301 -1.9355 -1.5470 -1.5309 -1.4594 -1.3784 -1.2768 -1.2661 -0.5040 -0.4221 -0.3648 -0.2445 -0.1608 -0.1205 -0.0673 0.0287 0.0939 0.1070 1.2547 1.2600 1.6733 1.6797 3.8035 3.8099 3.8896 3.8996 4.4213 4.4296 4.6673 4.6954 9.7006 9.7035 9.9236 9.9294 11.4240 11.4244 11.8242 11.8667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3486 ( 3052 PWs) bands (ev): -6.3444 -6.3440 -6.2495 -6.2487 -2.1725 -2.1275 -2.0079 -1.9230 -1.5257 -1.5206 -1.4330 -1.3644 -1.2585 -1.2516 -0.4962 -0.3974 -0.3247 -0.2239 -0.1266 -0.0711 -0.0262 0.0371 0.1342 0.1553 0.8814 0.8926 1.2754 1.2823 3.8335 3.8377 4.3142 4.3585 4.6863 4.7177 4.7669 4.7692 9.4621 9.4719 9.6395 9.6461 11.8286 11.9009 11.9764 11.9797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3089 PWs) bands (ev): -6.3746 -6.3731 -6.1223 -6.1222 -2.1341 -2.1045 -2.0973 -1.9372 -1.5339 -1.5134 -1.4678 -1.3302 -1.3245 -1.2786 -0.4850 -0.4409 -0.3835 -0.2403 -0.1827 -0.1276 -0.0661 0.0262 0.1319 0.1958 1.3577 1.3731 2.5138 2.5204 3.2018 3.2327 3.3624 3.3822 4.1268 4.1275 4.2498 4.2699 9.4677 9.4710 9.9978 9.9996 10.4430 10.4618 11.2157 11.2338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1743 ( 3069 PWs) bands (ev): -6.3473 -6.3458 -6.1487 -6.1466 -2.1287 -2.0824 -2.0797 -1.9374 -1.4994 -1.4958 -1.4636 -1.3345 -1.3178 -1.2712 -0.4803 -0.4353 -0.3644 -0.2342 -0.1746 -0.1158 -0.0496 0.0226 0.1293 0.1918 1.3224 1.3554 2.1622 2.1765 2.9067 2.9348 3.6918 3.7032 4.0737 4.0785 4.4121 4.4505 9.7380 9.7475 10.4807 10.5633 10.5953 10.6279 11.7482 11.7724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3486 ( 3062 PWs) bands (ev): -6.3096 -6.3089 -6.1845 -6.1818 -2.1279 -2.0638 -2.0505 -1.9406 -1.4793 -1.4679 -1.4443 -1.3374 -1.3203 -1.2629 -0.4728 -0.4319 -0.3248 -0.2336 -0.1742 -0.1104 -0.0191 0.0174 0.1031 0.1540 1.3747 1.4000 1.8134 1.8363 3.0386 3.0568 3.2742 3.2747 4.2356 4.2482 4.6589 4.6654 10.1854 10.1957 10.6392 10.6744 11.8309 11.8344 11.8798 11.9061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3070 PWs) bands (ev): -6.2045 -6.2044 -6.1752 -6.1740 -2.1184 -2.0901 -2.0645 -1.9211 -1.5144 -1.4641 -1.4640 -1.3515 -1.2748 -1.2652 -0.4722 -0.4225 -0.3249 -0.2169 -0.1629 -0.1529 -0.0378 0.0639 0.1097 0.1238 1.2878 1.2938 2.1217 2.1273 3.4952 3.5039 3.5415 3.5416 3.7629 3.7762 3.9847 4.0255 9.5065 9.5088 9.5731 9.5891 10.0200 10.0222 10.7437 10.7502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1743 ( 3076 PWs) bands (ev): -6.2054 -6.2052 -6.1737 -6.1728 -2.1172 -2.0729 -2.0386 -1.9125 -1.4946 -1.4608 -1.4286 -1.3402 -1.2634 -1.2582 -0.4664 -0.4076 -0.3040 -0.2059 -0.1464 -0.1336 -0.0071 0.0769 0.1397 0.1505 1.1599 1.1792 1.9609 1.9730 3.1802 3.1812 3.3158 3.3394 4.0343 4.0384 4.0881 4.0934 9.6953 9.7085 9.9274 9.9277 10.9226 10.9290 11.3416 11.3492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3486 ( 3068 PWs) bands (ev): -6.2063 -6.2060 -6.1723 -6.1715 -2.1159 -2.0556 -2.0122 -1.9040 -1.4740 -1.4562 -1.3937 -1.3302 -1.2496 -1.2492 -0.4600 -0.3919 -0.2761 -0.1950 -0.1295 -0.1138 0.0319 0.0936 0.1792 0.1853 1.0119 1.0461 1.7694 1.7867 3.0167 3.0213 3.3183 3.3507 3.9739 4.0030 4.1092 4.1166 10.5208 10.5308 10.8896 10.9026 11.2675 11.3128 11.6414 11.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3104 PWs) bands (ev): -6.1324 -6.1324 -6.1278 -6.1278 -2.1025 -2.1025 -1.9592 -1.9592 -1.4739 -1.4739 -1.3355 -1.3355 -1.2870 -1.2870 -0.4417 -0.4417 -0.2182 -0.2182 -0.1619 -0.1619 0.1185 0.1185 0.1383 0.1383 0.9188 0.9188 1.9463 1.9463 3.5695 3.5695 3.6769 3.6769 3.6950 3.6950 3.8237 3.8237 9.1368 9.1368 9.1911 9.1911 9.4969 9.4969 10.3224 10.3224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1743 ( 3084 PWs) bands (ev): -6.1333 -6.1333 -6.1300 -6.1300 -2.0915 -2.0915 -1.9413 -1.9413 -1.4633 -1.4633 -1.3150 -1.3150 -1.2771 -1.2771 -0.4318 -0.4318 -0.2054 -0.2054 -0.1500 -0.1500 0.1364 0.1364 0.1767 0.1767 0.8962 0.8962 2.0275 2.0275 3.4277 3.4277 3.4637 3.4637 3.4840 3.4840 3.5028 3.5028 9.9133 9.9133 9.9702 9.9702 10.1740 10.1740 10.8780 10.8780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3486 ( 3080 PWs) bands (ev): -6.1338 -6.1338 -6.1325 -6.1325 -2.0808 -2.0808 -1.9237 -1.9237 -1.4518 -1.4518 -1.2925 -1.2925 -1.2700 -1.2700 -0.4216 -0.4216 -0.1917 -0.1917 -0.1395 -0.1395 0.1587 0.1587 0.2190 0.2190 0.8723 0.8723 2.1484 2.1484 3.1545 3.1545 3.2157 3.2157 3.2663 3.2663 3.3827 3.3827 11.0487 11.0487 11.2390 11.2390 11.2627 11.2627 11.7321 11.7321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5777 ev ! total energy = -290.75978714 Ry Harris-Foulkes estimate = -290.75978695 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.64122634 Ry hartree contribution = 94.78389981 Ry xc contribution = -80.37617391 Ry ewald contribution = -176.52628670 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnCdS2.save init_run : 6.60s CPU 22.77s WALL ( 1 calls) electrons : 68.19s CPU 71.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.83s CPU 2.49s WALL ( 1 calls) potinit : 0.54s CPU 2.90s WALL ( 1 calls) Called by electrons: c_bands : 50.83s CPU 51.55s WALL ( 12 calls) sum_band : 10.61s CPU 11.27s WALL ( 12 calls) v_of_rho : 0.35s CPU 1.77s WALL ( 12 calls) v_h : 0.12s CPU 0.13s WALL ( 12 calls) v_xc : 0.21s CPU 1.01s WALL ( 12 calls) newd : 6.38s CPU 6.64s WALL ( 12 calls) mix_rho : 0.42s CPU 1.40s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.22s WALL ( 750 calls) cegterg : 48.00s CPU 48.28s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.24s WALL ( 360 calls) addusdens : 3.13s CPU 3.17s WALL ( 12 calls) Called by *egterg: h_psi : 24.48s CPU 25.25s WALL ( 1471 calls) s_psi : 4.05s CPU 4.21s WALL ( 1471 calls) g_psi : 0.03s CPU 0.05s WALL ( 1081 calls) cdiaghg : 12.19s CPU 12.20s WALL ( 1411 calls) cegterg:over : 3.68s CPU 3.33s WALL ( 1081 calls) cegterg:upda : 0.35s CPU 0.67s WALL ( 1081 calls) cegterg:last : 0.17s CPU 0.31s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 16.71s CPU 17.14s WALL ( 1471 calls) h_psi:vnl : 7.74s CPU 8.04s WALL ( 1471 calls) add_vuspsi : 2.50s CPU 3.15s WALL ( 1471 calls) General routines calbec : 7.01s CPU 6.52s WALL ( 1831 calls) fft : 0.90s CPU 3.28s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 18.20s CPU 18.43s WALL ( 197844 calls) interpolate : 0.16s CPU 0.20s WALL ( 96 calls) Parallel routines fft_scatter : 15.32s CPU 15.58s WALL ( 198306 calls) PWSCF : 1m22.51s CPU 2m11.74s WALL This run was terminated on: 16:12:53 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=