Program PWSCF v.5.1.1 starts on 13Jun2016 at 16:10:25 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 69 19 5 4257 629 99 Max 70 20 6 4263 648 108 Sum 3313 941 277 204509 30677 4943 bravais-lattice index = 14 lattice parameter (alat) = 8.0691 a.u. unit-cell volume = 749.3238 (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)= 8.069130 celldm(2)= 1.000000 celldm(3)= 1.426230 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 1.426230 ) 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 0.701149 ) PseudoPot. # 1 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. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 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 0.1752874), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3505747), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1752874), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3505747), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1752874), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3505747), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1752874), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3505747), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1752874), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3505747), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1752874), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3505747), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1752874), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3505747), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1752874), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3505747), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1752874), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3505747), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1752874), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3505747), 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: 204509 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 30677 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 170, 44) NL pseudopotentials 0.11 Mb ( 85, 82) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4263) G-vector shells 0.02 Mb ( 1991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 170, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.11 Mb ( 82, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.99257, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.4 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.6 total cpu time spent up to now is 56.0 secs total energy = -286.68198160 Ry Harris-Foulkes estimate = -286.71193893 Ry estimated scf accuracy < 0.09807522 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.1 secs total energy = -286.68066058 Ry Harris-Foulkes estimate = -286.68806078 Ry estimated scf accuracy < 0.02474302 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-05, avg # of iterations = 3.6 total cpu time spent up to now is 68.0 secs total energy = -286.68557745 Ry Harris-Foulkes estimate = -286.68600483 Ry estimated scf accuracy < 0.00285488 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 4.1 total cpu time spent up to now is 74.5 secs total energy = -286.68605197 Ry Harris-Foulkes estimate = -286.68600155 Ry estimated scf accuracy < 0.00086867 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.6 total cpu time spent up to now is 79.2 secs total energy = -286.68611302 Ry Harris-Foulkes estimate = -286.68609355 Ry estimated scf accuracy < 0.00011415 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs total energy = -286.68613852 Ry Harris-Foulkes estimate = -286.68614156 Ry estimated scf accuracy < 0.00002036 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-08, avg # of iterations = 1.9 total cpu time spent up to now is 90.4 secs total energy = -286.68614016 Ry Harris-Foulkes estimate = -286.68613998 Ry estimated scf accuracy < 0.00000467 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.1 total cpu time spent up to now is 96.8 secs total energy = -286.68614234 Ry Harris-Foulkes estimate = -286.68614125 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 102.7 secs total energy = -286.68614286 Ry Harris-Foulkes estimate = -286.68614243 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 1.3 total cpu time spent up to now is 107.3 secs total energy = -286.68614304 Ry Harris-Foulkes estimate = -286.68614286 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 112.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3849 PWs) bands (ev): -7.9969 -7.9969 -7.4273 -7.4273 -3.6462 -3.6462 -3.5220 -3.5220 -2.9916 -2.9916 -2.9478 -2.9478 -2.7956 -2.7956 -1.7829 -1.7829 -1.7151 -1.7151 -1.4347 -1.4347 -1.4297 -1.4297 -1.3292 -1.3292 0.3470 0.3470 2.6309 2.6309 2.7826 2.7826 4.1787 4.1787 4.5392 4.5392 4.5599 4.5599 5.0651 5.0651 7.6741 7.6741 8.0097 8.0097 10.0736 10.0739 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 0.1753 ( 3813 PWs) bands (ev): -7.9178 -7.9178 -7.5136 -7.5136 -3.6449 -3.6449 -3.5414 -3.5414 -3.0118 -3.0118 -2.9379 -2.9379 -2.8147 -2.8147 -1.7868 -1.7868 -1.7432 -1.7432 -1.4722 -1.4722 -1.4154 -1.4154 -1.3516 -1.3516 0.7876 0.7876 2.8337 2.8337 2.9878 2.9878 3.1345 3.1345 4.0231 4.0231 4.2296 4.2296 6.4164 6.4164 7.9085 7.9085 8.1042 8.1042 9.5999 9.5999 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 0.0000-0.3506 ( 3872 PWs) bands (ev): -7.7418 -7.7418 -7.6970 -7.6970 -3.6434 -3.6434 -3.5629 -3.5629 -3.0299 -3.0299 -2.9309 -2.9309 -2.8315 -2.8315 -1.7887 -1.7887 -1.7714 -1.7714 -1.4950 -1.4950 -1.4116 -1.4116 -1.3654 -1.3654 1.8031 1.8031 1.8329 1.8329 3.2939 3.2939 3.3835 3.3835 3.5351 3.5351 3.6530 3.6530 7.5269 7.5269 7.9176 7.9176 8.6338 8.6338 8.6700 8.6700 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 ( 3813 PWs) bands (ev): -7.9253 -7.9252 -7.4290 -7.4280 -3.6517 -3.6072 -3.5649 -3.4590 -3.0294 -2.9612 -2.9199 -2.8989 -2.7909 -2.7874 -1.7919 -1.7616 -1.7421 -1.6809 -1.4645 -1.4361 -1.3978 -1.3969 -1.3246 -1.3236 0.3584 0.4303 2.2134 2.2884 2.8568 2.8638 3.1252 3.1397 4.0411 4.0770 4.4092 4.4160 6.2198 6.2340 7.9607 7.9627 8.7808 8.8452 9.9079 9.9465 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 0.1753 ( 3829 PWs) bands (ev): -7.8553 -7.8553 -7.5028 -7.5021 -3.6479 -3.6077 -3.5748 -3.4764 -3.0371 -2.9653 -2.9161 -2.8970 -2.8131 -2.8032 -1.7925 -1.7672 -1.7553 -1.7105 -1.4787 -1.4482 -1.4027 -1.3970 -1.3523 -1.3460 0.6515 0.7074 2.3642 2.3655 2.5682 2.6255 3.0428 3.0555 4.0043 4.0208 4.2429 4.2582 6.5811 6.5976 8.0851 8.0947 8.8718 8.9269 10.0583 10.0759 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 0.1667-0.3506 ( 3840 PWs) bands (ev): -7.7028 -7.7020 -7.6597 -7.6593 -3.6429 -3.6080 -3.5851 -3.4957 -3.0450 -2.9696 -2.9114 -2.8948 -2.8351 -2.8177 -1.7887 -1.7714 -1.7696 -1.7437 -1.4918 -1.4645 -1.4067 -1.3955 -1.3697 -1.3615 1.3438 1.3676 1.4212 1.4584 3.2979 3.3381 3.3415 3.4412 3.4795 3.5507 3.6655 3.6747 7.3974 7.4516 7.9186 7.9421 9.2143 9.2289 9.4772 9.4941 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 ( 3817 PWs) bands (ev): -7.7505 -7.7503 -7.4593 -7.4579 -3.6386 -3.5925 -3.5206 -3.4105 -3.0231 -2.9661 -2.8783 -2.8154 -2.7903 -2.7406 -1.7913 -1.7602 -1.7293 -1.6626 -1.4751 -1.4369 -1.3860 -1.3556 -1.3348 -1.3081 0.4276 0.5475 1.7548 1.8003 1.8810 1.9945 3.2357 3.2366 3.2583 3.3230 4.1431 4.1532 7.2654 7.3156 8.2763 8.3175 9.8176 9.8952 10.1528 10.2793 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 0.1753 ( 3829 PWs) bands (ev): -7.7075 -7.7075 -7.4995 -7.4986 -3.6341 -3.5945 -3.5149 -3.4146 -3.0180 -2.9646 -2.8723 -2.8190 -2.7869 -2.7441 -1.7858 -1.7622 -1.7223 -1.6752 -1.4675 -1.4362 -1.3820 -1.3575 -1.3374 -1.3209 0.3249 0.3895 1.2105 1.2188 2.5045 2.5748 3.3618 3.3636 3.7217 3.7444 4.0469 4.0583 6.8039 6.8160 8.0320 8.0769 9.9284 9.9852 10.6603 10.7076 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 0.3333-0.3506 ( 3826 PWs) bands (ev): -7.6226 -7.6212 -7.5826 -7.5817 -3.6291 -3.5959 -3.5094 -3.4190 -3.0124 -2.9625 -2.8656 -2.8230 -2.7836 -2.7489 -1.7765 -1.7609 -1.7183 -1.6925 -1.4588 -1.4328 -1.3740 -1.3575 -1.3494 -1.3485 0.5038 0.5186 0.5857 0.6136 3.4515 3.4805 3.4879 3.5417 3.6651 3.6966 3.8020 3.8104 6.8032 6.8429 7.3908 7.4120 10.3248 10.3326 10.5551 10.5792 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 ( 3846 PWs) bands (ev): -7.5841 -7.5841 -7.5504 -7.5504 -3.6156 -3.6156 -3.4312 -3.4312 -2.9913 -2.9913 -2.8349 -2.8349 -2.7333 -2.7333 -1.7764 -1.7764 -1.6911 -1.6911 -1.4580 -1.4580 -1.3744 -1.3744 -1.3283 -1.3283 0.8115 0.8115 0.8986 0.8986 2.3075 2.3075 2.5202 2.5202 3.6632 3.6632 3.7902 3.7902 7.7924 7.7924 8.4583 8.4583 10.3107 10.3107 10.5128 10.5128 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 0.1753 ( 3838 PWs) bands (ev): -7.5825 -7.5825 -7.5463 -7.5463 -3.6129 -3.6129 -3.4244 -3.4244 -2.9856 -2.9856 -2.8300 -2.8300 -2.7194 -2.7194 -1.7692 -1.7692 -1.6795 -1.6795 -1.4458 -1.4458 -1.3603 -1.3603 -1.3197 -1.3197 0.3988 0.3988 0.4647 0.4647 2.9835 2.9835 3.1461 3.1461 3.6801 3.6801 3.8176 3.8176 7.1147 7.1147 7.7333 7.7333 10.3112 10.3113 10.5400 10.5401 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 = 0.0000-0.5000-0.3506 ( 3824 PWs) bands (ev): -7.5810 -7.5810 -7.5422 -7.5422 -3.6102 -3.6102 -3.4178 -3.4178 -2.9797 -2.9797 -2.8264 -2.8264 -2.7023 -2.7023 -1.7612 -1.7612 -1.6676 -1.6676 -1.4312 -1.4312 -1.3479 -1.3479 -1.3022 -1.3022 0.0985 0.0985 0.1632 0.1632 3.5569 3.5569 3.6441 3.6441 3.8000 3.8000 3.9097 3.9097 6.4296 6.4296 7.0504 7.0504 10.6156 10.6156 10.6807 10.6807 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 ( 3838 PWs) bands (ev): -7.8579 -7.8579 -7.4256 -7.4242 -3.6393 -3.5917 -3.5603 -3.4398 -3.0242 -2.9394 -2.9099 -2.8754 -2.7806 -2.7781 -1.7853 -1.7564 -1.7449 -1.6713 -1.4668 -1.4255 -1.3940 -1.3839 -1.3208 -1.3160 0.3878 0.4801 2.2595 2.4036 2.4583 2.4772 2.7145 2.7149 3.7864 3.8047 3.9810 3.9985 6.9456 6.9499 8.7847 8.8946 8.9037 8.9264 9.2782 9.2938 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 0.1753 ( 3828 PWs) bands (ev): -7.7963 -7.7961 -7.4890 -7.4880 -3.6371 -3.5913 -3.5612 -3.4544 -3.0276 -2.9324 -2.9079 -2.8755 -2.8027 -2.7916 -1.7847 -1.7610 -1.7515 -1.6956 -1.4745 -1.4295 -1.3972 -1.3851 -1.3496 -1.3404 0.6011 0.6833 2.0563 2.0892 2.3411 2.4597 2.9295 3.0042 3.4947 3.5553 4.1469 4.1617 7.0955 7.1436 8.6760 8.7887 9.1545 9.1903 9.7718 9.8194 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 0.1667-0.3506 ( 3814 PWs) bands (ev): -7.6634 -7.6624 -7.6237 -7.6235 -3.6351 -3.5909 -3.5591 -3.4720 -3.0311 -2.9149 -2.9126 -2.8765 -2.8270 -2.8052 -1.7810 -1.7643 -1.7553 -1.7284 -1.4814 -1.4374 -1.4031 -1.3834 -1.3744 -1.3574 1.1589 1.1972 1.2649 1.3014 2.7880 2.8142 2.9202 2.9406 3.7124 3.7174 3.8193 3.8343 7.6409 7.7264 8.1574 8.2150 9.7090 9.7124 9.8699 9.9618 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 ( 3812 PWs) bands (ev): -7.6955 -7.6953 -7.4422 -7.4408 -3.6262 -3.5519 -3.5264 -3.4047 -2.9963 -2.9309 -2.8959 -2.8046 -2.7735 -2.7294 -1.7776 -1.7501 -1.7334 -1.6599 -1.4631 -1.4211 -1.3975 -1.3515 -1.3268 -1.3041 0.4409 0.5563 1.6266 1.6590 1.9971 2.1204 2.7653 2.8145 3.1975 3.2801 3.5834 3.6427 7.7433 7.7949 8.7428 8.8039 9.1133 9.1995 9.8954 9.9550 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 0.1753 ( 3820 PWs) bands (ev): -7.6581 -7.6577 -7.4773 -7.4761 -3.6260 -3.5458 -3.5212 -3.4082 -2.9927 -2.9241 -2.8896 -2.8061 -2.7728 -2.7331 -1.7743 -1.7476 -1.7268 -1.6684 -1.4562 -1.4174 -1.3917 -1.3536 -1.3303 -1.3153 0.3849 0.4722 1.1826 1.2158 2.2449 2.3448 3.1220 3.1647 3.2840 3.3392 3.6294 3.6629 7.4929 7.5413 8.5010 8.5752 9.6798 9.6982 9.9119 9.9363 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 0.3333-0.3506 ( 3824 PWs) bands (ev): -7.5832 -7.5817 -7.5503 -7.5493 -3.6261 -3.5382 -3.5163 -3.4125 -2.9891 -2.9156 -2.8826 -2.8082 -2.7722 -2.7387 -1.7706 -1.7370 -1.7220 -1.6835 -1.4476 -1.4089 -1.3832 -1.3557 -1.3410 -1.3405 0.5551 0.5847 0.6575 0.6947 2.7125 2.7647 2.8244 2.8422 3.6759 3.6933 3.7225 3.7388 7.4250 7.4779 8.0198 8.0553 10.3090 10.3131 10.3773 10.3907 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 ( 3816 PWs) bands (ev): -7.5442 -7.5441 -7.5182 -7.5171 -3.6222 -3.5471 -3.4752 -3.3942 -2.9766 -2.9343 -2.8778 -2.7968 -2.7263 -2.7202 -1.7703 -1.7535 -1.7144 -1.6686 -1.4436 -1.4383 -1.4018 -1.3492 -1.3258 -1.3238 0.7643 0.7717 0.8484 0.8629 2.3690 2.3990 2.5641 2.5892 3.1626 3.2345 3.2812 3.3016 8.1469 8.2261 8.8313 8.8571 9.2594 9.2598 9.4121 9.4330 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 0.1753 ( 3828 PWs) bands (ev): -7.5431 -7.5429 -7.5151 -7.5140 -3.6226 -3.5403 -3.4680 -3.3902 -2.9742 -2.9254 -2.8696 -2.7953 -2.7148 -2.7084 -1.7678 -1.7415 -1.7016 -1.6605 -1.4360 -1.4221 -1.3864 -1.3411 -1.3162 -1.3134 0.4494 0.4637 0.5287 0.5462 2.7174 2.7288 2.8599 2.8717 3.2926 3.3273 3.4060 3.4221 7.5839 7.6263 8.1663 8.1763 9.7826 9.8074 10.0248 10.0622 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 = 0.1667-0.5000-0.3506 ( 3812 PWs) bands (ev): -7.5419 -7.5417 -7.5120 -7.5108 -3.6229 -3.5332 -3.4608 -3.3861 -2.9716 -2.9164 -2.8617 -2.7943 -2.7013 -2.6946 -1.7652 -1.7279 -1.6881 -1.6524 -1.4275 -1.4051 -1.3690 -1.3348 -1.2998 -1.2973 0.1993 0.2167 0.2789 0.2981 2.9003 2.9752 3.0491 3.0590 3.4642 3.4927 3.5704 3.5745 7.2408 7.2697 7.8705 7.8831 10.1316 10.1348 10.2890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3834 PWs) bands (ev): -7.5685 -7.5685 -7.4212 -7.4199 -3.5903 -3.5244 -3.4818 -3.3890 -2.9410 -2.9199 -2.8678 -2.7581 -2.7477 -2.7065 -1.7532 -1.7358 -1.7249 -1.6554 -1.4333 -1.4148 -1.3972 -1.3365 -1.3195 -1.3001 0.4116 0.5050 1.1268 1.1286 2.2477 2.3926 2.4403 2.4622 2.9586 2.9670 3.1163 3.1253 7.9250 7.9425 8.0582 8.0585 8.8510 8.8945 8.9532 9.0454 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 0.1753 ( 3817 PWs) bands (ev): -7.5467 -7.5459 -7.4417 -7.4402 -3.5908 -3.5190 -3.4709 -3.3901 -2.9391 -2.9144 -2.8531 -2.7548 -2.7482 -2.7065 -1.7509 -1.7275 -1.7139 -1.6561 -1.4252 -1.4062 -1.3879 -1.3361 -1.3166 -1.3011 0.4163 0.5322 0.9079 0.9673 1.9029 2.0174 2.6371 2.7434 3.0508 3.0602 3.1359 3.2041 7.9822 8.0230 8.4885 8.5428 8.7959 8.8332 9.8815 9.9932 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 0.3333-0.3506 ( 3808 PWs) bands (ev): -7.5021 -7.5007 -7.4842 -7.4838 -3.5913 -3.5139 -3.4590 -3.3920 -2.9371 -2.9094 -2.8362 -2.7512 -2.7489 -2.7081 -1.7486 -1.7185 -1.6960 -1.6630 -1.4159 -1.3984 -1.3695 -1.3268 -1.3243 -1.3156 0.5207 0.5654 0.6663 0.7201 2.0838 2.0915 2.1826 2.2199 3.2961 3.2988 3.3188 3.3368 8.0919 8.1221 8.7162 8.7307 10.1341 10.1701 10.1926 10.2420 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 ( 3828 PWs) bands (ev): -7.4616 -7.4615 -7.4522 -7.4510 -3.5789 -3.5113 -3.4496 -3.3737 -2.9301 -2.9192 -2.8159 -2.7516 -2.7124 -2.6984 -1.7479 -1.7297 -1.7056 -1.6562 -1.4204 -1.4179 -1.3795 -1.3335 -1.3173 -1.3135 0.5390 0.5561 0.6072 0.6366 2.5037 2.5554 2.6603 2.6617 2.6887 2.7616 2.8036 2.8160 7.8743 7.9231 8.0760 8.0957 8.1222 8.1256 8.5569 8.5995 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 0.1753 ( 3796 PWs) bands (ev): -7.4612 -7.4611 -7.4512 -7.4500 -3.5789 -3.5057 -3.4409 -3.3708 -2.9279 -2.9135 -2.8040 -2.7495 -2.7067 -2.6906 -1.7449 -1.7181 -1.6933 -1.6495 -1.4118 -1.4090 -1.3643 -1.3240 -1.3064 -1.3036 0.4624 0.4859 0.5689 0.6014 2.2395 2.2634 2.3380 2.3418 2.9268 2.9335 2.9872 2.9898 7.8627 7.8728 8.2510 8.2560 9.0229 9.0529 9.4213 9.4555 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 = 0.3333-0.5000-0.3506 ( 3808 PWs) bands (ev): -7.4608 -7.4606 -7.4503 -7.4489 -3.5791 -3.5004 -3.4324 -3.3683 -2.9258 -2.9082 -2.7924 -2.7479 -2.7009 -2.6828 -1.7420 -1.7062 -1.6805 -1.6429 -1.4055 -1.3984 -1.3480 -1.3156 -1.2964 -1.2867 0.3803 0.4108 0.5141 0.5507 2.1147 2.1427 2.2302 2.2521 2.9120 2.9467 2.9819 2.9838 8.3189 8.3240 9.0373 9.0499 9.7806 9.8004 9.8515 9.9035 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 ( 3824 PWs) bands (ev): -7.4199 -7.4199 -7.4173 -7.4173 -3.5386 -3.5386 -3.3826 -3.3826 -2.9195 -2.9195 -2.7313 -2.7313 -2.6995 -2.6995 -1.7353 -1.7353 -1.6640 -1.6640 -1.4152 -1.4152 -1.3236 -1.3236 -1.3170 -1.3170 0.3671 0.3671 0.4174 0.4174 2.5704 2.5704 2.6184 2.6184 2.7502 2.7502 2.7542 2.7542 7.6123 7.6123 7.6343 7.6343 7.6615 7.6615 8.2553 8.2553 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 0.1753 ( 3808 PWs) bands (ev): -7.4197 -7.4197 -7.4175 -7.4175 -3.5362 -3.5362 -3.3769 -3.3769 -2.9160 -2.9160 -2.7258 -2.7258 -2.6946 -2.6946 -1.7278 -1.7278 -1.6551 -1.6551 -1.4077 -1.4077 -1.3165 -1.3165 -1.3013 -1.3013 0.3881 0.3881 0.4923 0.4923 2.3556 2.3556 2.4690 2.4690 2.5341 2.5341 2.5705 2.5705 8.1261 8.1261 8.3514 8.3514 8.3873 8.3873 8.8779 8.8779 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 =-0.5000-0.5000-0.3506 ( 3792 PWs) bands (ev): -7.4195 -7.4195 -7.4178 -7.4178 -3.5335 -3.5335 -3.3717 -3.3717 -2.9121 -2.9121 -2.7205 -2.7205 -2.6899 -2.6899 -1.7202 -1.7202 -1.6463 -1.6463 -1.4000 -1.4000 -1.3086 -1.3086 -1.2848 -1.2848 0.4185 0.4185 0.5756 0.5756 2.1429 2.1429 2.3127 2.3127 2.3761 2.3761 2.3789 2.3789 8.7765 8.7765 9.6848 9.6848 9.7105 9.7105 9.7826 9.7826 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 4.8177 ev ! total energy = -286.68614326 Ry Harris-Foulkes estimate = -286.68614305 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.10611513 Ry hartree contribution = 100.12904120 Ry xc contribution = -78.29334079 Ry ewald contribution = -164.41572854 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnCdSe2.save init_run : 9.24s CPU 18.72s WALL ( 1 calls) electrons : 68.95s CPU 72.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.69s WALL ( 1 calls) potinit : 0.63s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 52.69s CPU 53.27s WALL ( 12 calls) sum_band : 11.21s CPU 12.00s WALL ( 12 calls) v_of_rho : 0.26s CPU 1.07s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.25s CPU 0.79s WALL ( 12 calls) newd : 4.26s CPU 4.57s WALL ( 12 calls) mix_rho : 0.59s CPU 1.69s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.18s WALL ( 750 calls) cegterg : 50.60s CPU 51.04s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.64s WALL ( 360 calls) addusdens : 2.35s CPU 2.43s WALL ( 12 calls) Called by *egterg: h_psi : 31.68s CPU 32.63s WALL ( 1335 calls) s_psi : 2.06s CPU 2.09s WALL ( 1335 calls) g_psi : 0.05s CPU 0.06s WALL ( 945 calls) cdiaghg : 10.19s CPU 10.08s WALL ( 1275 calls) cegterg:over : 3.45s CPU 3.18s WALL ( 945 calls) cegterg:upda : 0.37s CPU 0.68s WALL ( 945 calls) cegterg:last : 0.20s CPU 0.35s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 27.07s CPU 27.63s WALL ( 1335 calls) h_psi:vnl : 4.56s CPU 4.92s WALL ( 1335 calls) add_vuspsi : 1.14s CPU 1.61s WALL ( 1335 calls) General routines calbec : 4.53s CPU 4.25s WALL ( 1695 calls) fft : 0.95s CPU 2.30s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 29.90s CPU 30.35s WALL ( 188044 calls) interpolate : 0.34s CPU 0.37s WALL ( 96 calls) Parallel routines fft_scatter : 19.55s CPU 19.77s WALL ( 188506 calls) PWSCF : 1m26.48s CPU 1m57.21s WALL This run was terminated on: 16:12:22 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=