Program PWSCF v.5.1.1 starts on 29Jun2015 at 7: 9:28 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 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 22 14 4 992 517 80 Max 23 15 5 1003 531 89 Sum 1069 703 211 47839 25139 4019 bravais-lattice index = 14 lattice parameter (alat) = 7.5513 a.u. unit-cell volume = 618.3431 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.551345 celldm(2)= 1.000000 celldm(3)= 1.658158 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 1.658158 ) 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 0.603079 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8290791 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8290791 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8290791 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8290791 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8290791 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8290791 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 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 = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1507697), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3015394), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1507697), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3015394), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1507697), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3015394), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1507697), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3015394), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1507697), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3015394), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1507697), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3015394), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1507697), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3015394), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1507697), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3015394), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1507697), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3015394), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1507697), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3015394), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 47839 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 25139 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 150, 44) NL pseudopotentials 0.11 Mb ( 75, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1003) G-vector shells 0.00 Mb ( 491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 150, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99301, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 53.7 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.8 total cpu time spent up to now is 67.4 secs total energy = -338.49184681 Ry Harris-Foulkes estimate = -338.51162303 Ry estimated scf accuracy < 0.07358013 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 1.1 total cpu time spent up to now is 71.7 secs total energy = -338.49296177 Ry Harris-Foulkes estimate = -338.49664148 Ry estimated scf accuracy < 0.01840133 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 2.8 total cpu time spent up to now is 76.8 secs total energy = -338.49500141 Ry Harris-Foulkes estimate = -338.49492464 Ry estimated scf accuracy < 0.00268347 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-06, avg # of iterations = 3.6 total cpu time spent up to now is 81.5 secs total energy = -338.49511529 Ry Harris-Foulkes estimate = -338.49506195 Ry estimated scf accuracy < 0.00061295 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 3.3 total cpu time spent up to now is 86.1 secs total energy = -338.49513398 Ry Harris-Foulkes estimate = -338.49514536 Ry estimated scf accuracy < 0.00003122 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-08, avg # of iterations = 2.8 total cpu time spent up to now is 90.9 secs total energy = -338.49514410 Ry Harris-Foulkes estimate = -338.49514016 Ry estimated scf accuracy < 0.00000702 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.3 total cpu time spent up to now is 96.3 secs total energy = -338.49513713 Ry Harris-Foulkes estimate = -338.49514630 Ry estimated scf accuracy < 0.00001751 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 2.4 total cpu time spent up to now is 101.7 secs total energy = -338.49513996 Ry Harris-Foulkes estimate = -338.49514015 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.1 total cpu time spent up to now is 106.2 secs total energy = -338.49514001 Ry Harris-Foulkes estimate = -338.49514003 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 110.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3099 PWs) bands (ev): -7.7502 -7.7502 -6.9919 -6.9919 -1.1124 -1.1124 -1.0950 -1.0950 -1.0659 -1.0659 -0.8765 -0.8765 -0.8630 -0.8630 -0.7095 -0.7095 -0.5963 -0.5963 -0.5894 -0.5894 -0.4993 -0.4993 -0.3767 -0.3767 0.2893 0.2893 4.5387 4.5387 4.7659 4.7659 5.2121 5.2121 5.5726 5.5726 5.6401 5.6401 6.8025 6.8025 7.8826 7.8826 11.1638 11.1638 11.2866 11.2866 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 0.1508 ( 3105 PWs) bands (ev): -7.6526 -7.6526 -7.1190 -7.1190 -1.1071 -1.1071 -1.0866 -1.0866 -1.0744 -1.0744 -0.9236 -0.9236 -0.8715 -0.8715 -0.7760 -0.7760 -0.5918 -0.5918 -0.5752 -0.5752 -0.5418 -0.5418 -0.5117 -0.5117 1.0190 1.0190 4.0878 4.0878 4.6513 4.6513 4.8822 4.8822 5.2581 5.2581 5.4983 5.4983 7.8830 7.8830 8.0272 8.0272 11.1205 11.1205 11.3206 11.3206 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 0.0000-0.3015 ( 3110 PWs) bands (ev): -7.4003 -7.4003 -7.4003 -7.4003 -1.0924 -1.0924 -1.0924 -1.0924 -1.0401 -1.0401 -1.0401 -1.0401 -0.8458 -0.8458 -0.8458 -0.8458 -0.5812 -0.5812 -0.5812 -0.5812 -0.5426 -0.5426 -0.5426 -0.5426 2.4171 2.4171 2.4171 2.4171 4.9384 4.9384 4.9384 4.9384 5.1776 5.1776 5.1776 5.1776 8.3159 8.3159 8.3159 8.3159 11.6884 11.6884 11.6884 11.6886 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 0.1443-0.0000 ( 3138 PWs) bands (ev): -7.6599 -7.6599 -6.9403 -6.9391 -1.1076 -1.1057 -1.0926 -1.0739 -1.0509 -1.0475 -0.8881 -0.8692 -0.8618 -0.8175 -0.7137 -0.7132 -0.6039 -0.5923 -0.5901 -0.5839 -0.5143 -0.5078 -0.3921 -0.3373 0.4028 0.4297 3.7712 3.8166 4.3649 4.3701 4.4597 4.4737 5.2033 5.2178 5.4504 5.4587 7.7571 7.7574 8.6344 8.6809 10.8302 10.8353 11.5030 11.5118 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 0.1443 0.1508 ( 3136 PWs) bands (ev): -7.5663 -7.5661 -7.0594 -7.0585 -1.1033 -1.1014 -1.0831 -1.0680 -1.0573 -1.0572 -0.9436 -0.8886 -0.8608 -0.8586 -0.7682 -0.7634 -0.6024 -0.5853 -0.5825 -0.5768 -0.5607 -0.5290 -0.4992 -0.4827 1.0748 1.1030 3.6740 3.7046 3.9470 4.0027 4.5486 4.5496 4.8984 4.9477 5.2519 5.2543 8.4386 8.4631 8.7682 8.8160 10.7415 10.7507 11.4548 11.4677 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 0.1443-0.3015 ( 3114 PWs) bands (ev): -7.3254 -7.3254 -7.3250 -7.3250 -1.0843 -1.0843 -1.0824 -1.0824 -1.0429 -1.0429 -1.0153 -1.0153 -0.8350 -0.8350 -0.8300 -0.8300 -0.5968 -0.5968 -0.5695 -0.5695 -0.5395 -0.5395 -0.5348 -0.5348 2.3450 2.3450 2.3752 2.3752 4.3524 4.3524 4.4122 4.4122 4.8776 4.8776 4.8835 4.8835 8.9899 8.9899 9.0433 9.0433 10.9056 10.9056 10.9177 10.9177 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 0.2887-0.0000 ( 3148 PWs) bands (ev): -7.4190 -7.4189 -6.8185 -6.8165 -1.1006 -1.0904 -1.0497 -1.0451 -1.0087 -0.9912 -0.8956 -0.8396 -0.8249 -0.7476 -0.7212 -0.7074 -0.6124 -0.5938 -0.5864 -0.5648 -0.5264 -0.5049 -0.3760 -0.2989 0.6606 0.7437 2.4793 2.5443 3.0210 3.0592 3.9279 3.9325 4.8010 4.8184 5.0836 5.0982 8.6447 8.6730 9.0072 9.0460 10.9273 10.9778 11.4428 11.4826 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 0.2887 0.1508 ( 3148 PWs) bands (ev): -7.3380 -7.3379 -6.9142 -6.9126 -1.0962 -1.0871 -1.0484 -1.0422 -1.0070 -1.0047 -0.9402 -0.8449 -0.8254 -0.8169 -0.7510 -0.7247 -0.6121 -0.5899 -0.5859 -0.5616 -0.5537 -0.5137 -0.4694 -0.4262 1.1131 1.1846 2.5383 2.5513 2.8933 2.9840 4.0692 4.0698 4.5988 4.6166 4.8856 4.8923 8.5928 8.6050 9.2713 9.3052 10.7745 10.7774 11.2409 11.3266 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 0.2887-0.3015 ( 3146 PWs) bands (ev): -7.1335 -7.1335 -7.1327 -7.1327 -1.0691 -1.0691 -1.0666 -1.0666 -1.0017 -1.0017 -0.9643 -0.9643 -0.8056 -0.8056 -0.7881 -0.7881 -0.6002 -0.6002 -0.5657 -0.5657 -0.5255 -0.5255 -0.5071 -0.5071 1.8691 1.8691 1.9123 1.9123 3.7168 3.7168 3.7826 3.7826 4.4455 4.4455 4.4473 4.4473 9.1178 9.1178 9.1600 9.1600 10.7563 10.7563 10.7695 10.7695 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 0.4330-0.0000 ( 3160 PWs) bands (ev): -7.1253 -7.1249 -6.7184 -6.7166 -1.0918 -1.0793 -0.9976 -0.9650 -0.9571 -0.9198 -0.8841 -0.8095 -0.7776 -0.7140 -0.6967 -0.6670 -0.6140 -0.6020 -0.5497 -0.5284 -0.5046 -0.4893 -0.3374 -0.2508 0.6562 0.7559 1.7089 1.7097 2.1389 2.2571 3.5127 3.5178 4.1964 4.2217 4.7420 4.7516 8.7245 8.7330 8.9965 9.0004 10.5123 10.5158 11.8106 11.8665 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 0.4330 0.1508 ( 3157 PWs) bands (ev): -7.0665 -7.0663 -6.7785 -6.7771 -1.0870 -1.0759 -1.0200 -0.9925 -0.9391 -0.9243 -0.8865 -0.8115 -0.7895 -0.7518 -0.7293 -0.6920 -0.5987 -0.5926 -0.5566 -0.5212 -0.5042 -0.4933 -0.4001 -0.3395 0.7224 0.7802 1.4815 1.4881 2.6537 2.7275 3.6677 3.6701 4.2903 4.2968 4.5528 4.5608 8.3546 8.3557 8.9583 8.9743 10.5877 10.6045 11.1366 11.2071 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 0.4330-0.3015 ( 3160 PWs) bands (ev): -6.9232 -6.9232 -6.9226 -6.9226 -1.0575 -1.0575 -1.0569 -1.0569 -0.9034 -0.9034 -0.8865 -0.8865 -0.7770 -0.7770 -0.7469 -0.7469 -0.5756 -0.5756 -0.5505 -0.5505 -0.4707 -0.4707 -0.4506 -0.4506 1.0200 1.0200 1.0434 1.0434 3.7212 3.7212 3.7570 3.7570 4.0877 4.0877 4.0904 4.0904 8.6060 8.6060 8.6251 8.6251 10.3863 10.3863 10.3948 10.3948 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 = 0.0000-0.5774 0.0000 ( 3146 PWs) bands (ev): -6.9668 -6.9668 -6.7022 -6.7022 -1.0830 -1.0830 -0.9469 -0.9469 -0.9131 -0.9131 -0.8148 -0.8148 -0.7106 -0.7106 -0.6823 -0.6823 -0.5971 -0.5971 -0.5142 -0.5142 -0.4198 -0.4198 -0.3554 -0.3554 0.5693 0.5693 1.2393 1.2393 2.2959 2.2959 3.3591 3.3591 3.8173 3.8173 4.6165 4.6165 8.6236 8.6236 9.0217 9.0217 10.2670 10.2670 11.9067 12.3245 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 = 0.0000-0.5774 0.1508 ( 3170 PWs) bands (ev): -6.9258 -6.9258 -6.7382 -6.7382 -1.0788 -1.0788 -0.9931 -0.9931 -0.8845 -0.8845 -0.8142 -0.8142 -0.7456 -0.7456 -0.7059 -0.7059 -0.5819 -0.5819 -0.5160 -0.5160 -0.4103 -0.4103 -0.3504 -0.3504 0.4642 0.4642 0.9629 0.9629 2.8613 2.8613 3.5190 3.5190 4.0643 4.0643 4.4152 4.4152 8.3177 8.3177 8.7228 8.7228 10.6620 10.6620 10.8786 10.8786 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 = 0.0000-0.5774-0.3015 ( 3164 PWs) bands (ev): -6.8295 -6.8295 -6.8295 -6.8295 -1.0533 -1.0533 -1.0533 -1.0533 -0.8392 -0.8392 -0.8392 -0.8392 -0.7530 -0.7530 -0.7530 -0.7530 -0.5464 -0.5464 -0.5464 -0.5464 -0.3762 -0.3762 -0.3762 -0.3762 0.5733 0.5733 0.5733 0.5733 3.7834 3.7834 3.7834 3.7834 3.9820 3.9820 3.9820 3.9820 8.3946 8.3946 8.3946 8.3946 10.1528 10.1528 10.1528 10.1528 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 = 0.1250 0.2165-0.0000 ( 3146 PWs) bands (ev): -7.4937 -7.4936 -6.8532 -6.8513 -1.1053 -1.0835 -1.0709 -1.0520 -1.0185 -1.0147 -0.8958 -0.8466 -0.8396 -0.7682 -0.7195 -0.7097 -0.6046 -0.6027 -0.5810 -0.5803 -0.5223 -0.5088 -0.3826 -0.3104 0.5951 0.6588 2.9265 3.0026 3.2926 3.2970 4.0146 4.0170 4.8949 4.9015 5.1105 5.1201 8.5800 8.6008 9.4488 9.5094 10.5563 10.5740 11.4258 11.4494 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 = 0.1250 0.2165 0.1508 ( 3135 PWs) bands (ev): -7.4084 -7.4083 -6.9566 -6.9552 -1.1016 -1.0801 -1.0610 -1.0480 -1.0289 -1.0213 -0.9449 -0.8599 -0.8372 -0.8292 -0.7562 -0.7356 -0.6050 -0.6008 -0.5810 -0.5768 -0.5480 -0.5223 -0.4803 -0.4416 1.1352 1.1941 2.9237 2.9398 3.1660 3.2439 4.0626 4.0660 4.6771 4.7046 4.8846 4.8880 8.8567 8.8662 9.5489 9.6199 10.6632 10.6817 11.2532 11.2583 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 = 0.1250 0.2165-0.3015 ( 3138 PWs) bands (ev): -7.1916 -7.1916 -7.1908 -7.1908 -1.0782 -1.0782 -1.0543 -1.0543 -1.0274 -1.0274 -0.9831 -0.9831 -0.8151 -0.8151 -0.7999 -0.7999 -0.6028 -0.6028 -0.5657 -0.5657 -0.5367 -0.5367 -0.5117 -0.5117 2.0768 2.0768 2.1224 2.1224 3.8557 3.8557 3.9309 3.9309 4.4193 4.4193 4.4454 4.4454 9.5595 9.5596 9.6580 9.6580 10.5355 10.5355 10.6077 10.6077 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 = 0.1250 0.3608-0.0000 ( 3160 PWs) bands (ev): -7.2218 -7.2214 -6.7425 -6.7404 -1.0994 -1.0541 -1.0203 -1.0007 -0.9702 -0.9498 -0.8949 -0.8109 -0.7960 -0.7217 -0.7075 -0.6744 -0.6229 -0.5863 -0.5799 -0.5581 -0.5174 -0.4875 -0.3457 -0.2636 0.7459 0.8615 2.0765 2.1144 2.3409 2.4409 3.3041 3.3127 4.3996 4.4176 4.5931 4.6000 9.2585 9.3217 9.6043 9.6474 10.6424 10.6887 11.3317 11.3993 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 = 0.1250 0.3608 0.1508 ( 3165 PWs) bands (ev): -7.1544 -7.1543 -6.8156 -6.8139 -1.0936 -1.0491 -1.0267 -0.9983 -0.9769 -0.9643 -0.9168 -0.8187 -0.7955 -0.7809 -0.7385 -0.6833 -0.6161 -0.5862 -0.5769 -0.5587 -0.5270 -0.4962 -0.4270 -0.3700 0.9593 1.0353 1.9059 1.9110 2.7067 2.8001 3.4288 3.4467 4.2325 4.2422 4.5558 4.5723 8.8584 8.8845 9.7489 9.8230 10.7433 10.7638 11.2004 11.2630 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 = 0.1250 0.3608-0.3015 ( 3162 PWs) bands (ev): -6.9881 -6.9881 -6.9871 -6.9871 -1.0651 -1.0651 -1.0270 -1.0270 -0.9688 -0.9688 -0.9133 -0.9133 -0.7865 -0.7865 -0.7494 -0.7494 -0.5976 -0.5976 -0.5523 -0.5523 -0.5151 -0.5151 -0.4610 -0.4610 1.3874 1.3874 1.4281 1.4281 3.5965 3.5965 3.7054 3.7054 3.9382 3.9382 4.0208 4.0208 9.2453 9.2453 9.2969 9.2969 10.7844 10.7844 10.8309 10.8309 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 = 0.1250 0.5052-0.0000 ( 3151 PWs) bands (ev): -6.9739 -6.9733 -6.6994 -6.6980 -1.0941 -1.0493 -0.9754 -0.9276 -0.9232 -0.8934 -0.8631 -0.7731 -0.7413 -0.7077 -0.6956 -0.6366 -0.5955 -0.5867 -0.5409 -0.5131 -0.4942 -0.4307 -0.3393 -0.2630 0.6310 0.6889 1.3797 1.3932 2.2501 2.3473 2.9542 3.0266 3.8529 3.8848 4.2145 4.2344 9.3663 9.4266 9.5871 9.6140 10.0782 10.1173 11.8548 11.8993 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 = 0.1250 0.5052 0.1508 ( 3154 PWs) bands (ev): -6.9315 -6.9312 -6.7370 -6.7359 -1.0863 -1.0446 -0.9970 -0.9684 -0.9104 -0.8996 -0.8511 -0.7811 -0.7584 -0.7337 -0.7204 -0.6626 -0.5949 -0.5755 -0.5444 -0.5062 -0.4772 -0.4329 -0.3483 -0.2967 0.5716 0.6063 1.1184 1.1277 2.6975 2.7887 3.2160 3.3044 3.8757 3.9074 4.2089 4.2384 8.7754 8.8034 9.4712 9.5204 10.7486 10.7966 10.9668 11.0305 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 = 0.1250 0.5052-0.3015 ( 3156 PWs) bands (ev): -6.8322 -6.8322 -6.8311 -6.8311 -1.0564 -1.0564 -1.0174 -1.0174 -0.8951 -0.8951 -0.8321 -0.8321 -0.7600 -0.7600 -0.7149 -0.7149 -0.5783 -0.5783 -0.5295 -0.5295 -0.4313 -0.4313 -0.3627 -0.3627 0.7163 0.7163 0.7501 0.7501 3.3114 3.3114 3.4161 3.4161 3.9877 3.9877 4.0711 4.0711 8.8286 8.8286 8.8655 8.8655 10.5820 10.5820 10.6230 10.6230 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 = 0.2500 0.4330-0.0000 ( 3160 PWs) bands (ev): -6.9806 -6.9798 -6.6964 -6.6945 -1.0906 -1.0384 -0.9514 -0.9500 -0.9182 -0.9056 -0.8694 -0.7685 -0.7519 -0.6947 -0.6931 -0.6328 -0.5972 -0.5689 -0.5511 -0.5438 -0.5203 -0.4405 -0.3038 -0.2324 0.7446 0.8403 1.5216 1.5537 2.3555 2.4228 2.5333 2.5816 3.7691 3.7760 3.9889 4.0026 9.8382 9.8454 10.0566 10.1566 10.7119 10.7996 11.6478 11.7085 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 = 0.2500 0.4330 0.1508 ( 3166 PWs) bands (ev): -6.9369 -6.9365 -6.7356 -6.7341 -1.0807 -1.0295 -0.9657 -0.9535 -0.9376 -0.9293 -0.8636 -0.7821 -0.7577 -0.7380 -0.7061 -0.6325 -0.6116 -0.5732 -0.5498 -0.5254 -0.5142 -0.4472 -0.3388 -0.2858 0.7306 0.7858 1.2923 1.3040 2.5290 2.5525 3.0585 3.1039 3.5390 3.5428 4.2334 4.2394 9.3527 9.3924 10.0345 10.0719 10.7103 10.7762 11.6030 11.6300 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 = 0.2500 0.4330-0.3015 ( 3158 PWs) bands (ev): -6.8346 -6.8346 -6.8330 -6.8330 -1.0492 -1.0492 -0.9657 -0.9657 -0.9543 -0.9543 -0.8402 -0.8402 -0.7573 -0.7573 -0.6945 -0.6945 -0.5918 -0.5918 -0.5336 -0.5336 -0.4616 -0.4616 -0.3644 -0.3644 0.8933 0.8933 0.9531 0.9531 2.9268 2.9268 3.0366 3.0366 4.0070 4.0070 4.0709 4.0709 9.2417 9.2417 9.2844 9.2844 11.3803 11.3803 11.4355 11.4355 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 = 0.2500 0.5774-0.0000 ( 3168 PWs) bands (ev): -6.8336 -6.8328 -6.7195 -6.7184 -1.0810 -1.0498 -0.9354 -0.9086 -0.9053 -0.8872 -0.8228 -0.7584 -0.7331 -0.7109 -0.6736 -0.5846 -0.5657 -0.5656 -0.5302 -0.5079 -0.4310 -0.4089 -0.3322 -0.2978 0.8329 0.8834 1.1976 1.2228 1.9436 2.0067 2.8960 2.9850 3.4053 3.4791 3.5664 3.5986 9.5066 9.5159 10.4575 10.6000 10.7478 10.8219 12.3906 12.4690 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 = 0.2500 0.5774 0.1508 ( 3153 PWs) bands (ev): -6.8126 -6.8121 -6.7316 -6.7308 -1.0688 -1.0389 -0.9500 -0.9317 -0.9079 -0.9077 -0.8287 -0.7920 -0.7314 -0.7115 -0.6801 -0.6194 -0.5807 -0.5780 -0.5291 -0.5109 -0.4104 -0.3879 -0.3153 -0.2862 0.6910 0.7247 0.9591 0.9740 2.1492 2.1825 3.2167 3.2293 3.4212 3.4794 3.9098 3.9194 9.5159 9.5563 10.1465 10.2211 10.2981 10.2981 11.6636 11.7031 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 = 0.2500 0.5774-0.3015 ( 3158 PWs) bands (ev): -6.7684 -6.7684 -6.7665 -6.7665 -1.0409 -1.0409 -0.9634 -0.9634 -0.9198 -0.9198 -0.8236 -0.8236 -0.7300 -0.7300 -0.6668 -0.6668 -0.5902 -0.5902 -0.5212 -0.5212 -0.3779 -0.3779 -0.2906 -0.2906 0.6502 0.6502 0.7189 0.7189 2.5987 2.5987 2.7162 2.7162 4.1038 4.1038 4.1602 4.1602 9.1490 9.1490 9.1867 9.1867 11.4172 11.4172 11.4791 11.4791 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 6.1607 ev ! total energy = -338.49514002 Ry Harris-Foulkes estimate = -338.49514002 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.32362087 Ry hartree contribution = 126.29684601 Ry xc contribution = -107.38058245 Ry ewald contribution = -175.08778271 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnSe.save init_run : 7.67s CPU 26.35s WALL ( 1 calls) electrons : 53.64s CPU 57.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 2.91s WALL ( 1 calls) potinit : 0.53s CPU 2.65s WALL ( 1 calls) Called by electrons: c_bands : 44.45s CPU 45.05s WALL ( 11 calls) sum_band : 7.11s CPU 7.97s WALL ( 11 calls) v_of_rho : 0.33s CPU 1.46s WALL ( 11 calls) v_h : 0.02s CPU 0.11s WALL ( 11 calls) v_xc : 0.30s CPU 0.83s WALL ( 11 calls) newd : 1.37s CPU 1.77s WALL ( 11 calls) mix_rho : 0.43s CPU 1.47s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 690 calls) cegterg : 42.67s CPU 43.03s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.70s WALL ( 330 calls) addusdens : 0.42s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 26.11s CPU 27.34s WALL ( 1205 calls) s_psi : 2.06s CPU 2.12s WALL ( 1205 calls) g_psi : 0.03s CPU 0.07s WALL ( 845 calls) cdiaghg : 8.62s CPU 8.67s WALL ( 1145 calls) cegterg:over : 3.05s CPU 2.77s WALL ( 845 calls) cegterg:upda : 0.26s CPU 0.51s WALL ( 845 calls) cegterg:last : 0.16s CPU 0.27s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 21.83s CPU 22.25s WALL ( 1205 calls) h_psi:vnl : 4.26s CPU 5.03s WALL ( 1205 calls) add_vuspsi : 1.20s CPU 1.65s WALL ( 1205 calls) General routines calbec : 4.19s CPU 4.20s WALL ( 1535 calls) fft : 0.72s CPU 2.54s WALL ( 335 calls) ffts : 0.10s CPU 0.13s WALL ( 88 calls) fftw : 25.15s CPU 25.29s WALL ( 172388 calls) interpolate : 0.20s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 16.38s CPU 16.31s WALL ( 172811 calls) PWSCF : 1m 6.73s CPU 1m55.61s WALL This run was terminated on: 7:11:20 29Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=