Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:37:22 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 34 22 6 2160 1123 174 Max 35 23 7 2169 1151 187 Sum 1111 733 211 69231 36447 5723 bravais-lattice index = 14 lattice parameter (alat) = 7.6439 a.u. unit-cell volume = 893.3138 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 7.643942 celldm(2)= 1.000000 celldm(3)= 2.309518 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 2.309518 ) 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 0.432991 ) PseudoPot. # 1 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /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 Te 6.00 127.60000 Te( 1.00) Zn 12.00 65.40900 Zn( 1.00) 3 Sym. Ops. (no inversion) found ( 2 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7698393 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) 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 ) ( 0.7698393 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 -E -1 -C3 -2 -C3^2 -3 Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1443303), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1443303), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1443303), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1443303), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1443303), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1443303), wk = 0.0312500 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.3608439 0.1443303), wk = 0.0312500 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0312500 k( 16) = ( 0.1250000 0.5051815 0.1443303), wk = 0.0312500 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1443303), wk = 0.0312500 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1443303), wk = 0.0312500 k( 21) = ( -0.1250000 0.0721688 0.1443303), wk = 0.0312500 k( 22) = ( -0.2500000 0.1443376 0.1443303), wk = 0.0312500 k( 23) = ( -0.3750000 0.2165064 0.1443303), wk = 0.0312500 k( 24) = ( 0.1250000 -0.2165064 -0.1443303), wk = 0.0312500 k( 25) = ( 0.1250000 -0.3608439 0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 -0.3608439 -0.1443303), wk = 0.0312500 k( 27) = ( -0.2500000 0.2886751 0.1443303), wk = 0.0312500 k( 28) = ( -0.1250000 0.3608439 -0.1443303), wk = 0.0312500 k( 29) = ( 0.1250000 -0.5051815 0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 -0.5051815 -0.1443303), wk = 0.0312500 k( 31) = ( -0.3750000 0.3608439 0.1443303), wk = 0.0312500 k( 32) = ( -0.1250000 0.5051815 -0.1443303), wk = 0.0312500 k( 33) = ( 0.2500000 -0.4330127 -0.1443303), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5773503 -0.1443303), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0312500 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0312500 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0312500 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0312500 k( 21) = ( -0.1250000 0.1250000 0.3333333), wk = 0.0312500 k( 22) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0312500 k( 23) = ( -0.3750000 0.3750000 0.3333333), wk = 0.0312500 k( 24) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0312500 k( 25) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 -0.3750000 -0.3333333), wk = 0.0312500 k( 27) = ( -0.2500000 0.3750000 0.3333333), wk = 0.0312500 k( 28) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0312500 k( 29) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0312500 k( 31) = ( -0.3750000 0.5000000 0.3333333), wk = 0.0312500 k( 32) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0312500 k( 33) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0312500 k( 34) = ( 0.2500000 -0.6250000 -0.3333333), wk = 0.0312500 Dense grid: 69231 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 36447 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 310, 64) NL pseudopotentials 0.48 Mb ( 155, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2169) G-vector shells 0.01 Mb ( 1007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 310, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 53.98909, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 5.5 total cpu time spent up to now is 25.6 secs total energy = -530.52242041 Ry Harris-Foulkes estimate = -530.53844021 Ry estimated scf accuracy < 0.06632802 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.6 secs total energy = -530.52245820 Ry Harris-Foulkes estimate = -530.52619303 Ry estimated scf accuracy < 0.01966112 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 2.1 total cpu time spent up to now is 38.5 secs total energy = -530.52406559 Ry Harris-Foulkes estimate = -530.52417456 Ry estimated scf accuracy < 0.00325435 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 5.5 total cpu time spent up to now is 46.9 secs total energy = -530.52429338 Ry Harris-Foulkes estimate = -530.52427241 Ry estimated scf accuracy < 0.00044687 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 54.3 secs total energy = -530.52431855 Ry Harris-Foulkes estimate = -530.52433259 Ry estimated scf accuracy < 0.00003509 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-08, avg # of iterations = 2.8 total cpu time spent up to now is 62.8 secs total energy = -530.52432590 Ry Harris-Foulkes estimate = -530.52432693 Ry estimated scf accuracy < 0.00000398 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.9 total cpu time spent up to now is 71.7 secs total energy = -530.52432581 Ry Harris-Foulkes estimate = -530.52432796 Ry estimated scf accuracy < 0.00000438 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.2 secs total energy = -530.52432694 Ry Harris-Foulkes estimate = -530.52432702 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 90.3 secs total energy = -530.52432699 Ry Harris-Foulkes estimate = -530.52432701 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 97.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4555 PWs) bands (ev): -4.7572 -4.7572 -3.5023 -3.5023 -3.5022 -3.5022 0.6441 0.6441 0.6749 0.6749 0.7485 0.7485 0.9223 0.9223 0.9586 0.9586 0.9717 0.9717 1.0024 1.0024 1.0545 1.0545 1.2041 1.2041 1.2638 1.2638 1.2712 1.2712 1.2810 1.2810 1.3777 1.3777 1.3797 1.3797 1.4040 1.4040 3.4639 3.4639 3.4724 3.4724 7.1281 7.1281 7.5936 7.5936 7.6855 7.6855 8.3350 8.3350 8.4708 8.4708 8.7322 8.7322 8.8393 8.8393 10.5726 10.5726 11.0976 11.0976 11.1039 11.1039 12.7461 12.7461 12.8250 12.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1443 ( 4550 PWs) bands (ev): -4.6011 -4.6011 -4.1534 -4.1534 -2.9165 -2.9165 0.5677 0.5730 0.6803 0.7104 0.7378 0.7666 0.9194 0.9228 0.9500 0.9506 0.9826 0.9921 0.9967 1.0126 1.0579 1.1310 1.1350 1.2159 1.2353 1.2399 1.2716 1.2789 1.3137 1.3245 1.3597 1.3618 1.3857 1.3931 1.3960 1.4070 2.3241 2.3299 5.1995 5.2086 6.8249 6.8512 7.4838 7.5354 7.6252 7.6289 7.8631 7.9914 8.1763 8.4403 8.4966 8.5024 8.9140 8.9774 11.0077 11.0155 11.1495 11.1711 11.3096 11.3201 12.3064 12.3126 12.8102 12.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4558 PWs) bands (ev): -4.6226 -4.6211 -3.4169 -3.4163 -3.4105 -3.4097 0.6435 0.6557 0.6864 0.6925 0.7520 0.7582 0.9225 0.9259 0.9482 0.9567 0.9635 0.9950 0.9993 1.0125 1.0607 1.0743 1.1849 1.1988 1.2588 1.2630 1.2741 1.2818 1.2886 1.3024 1.3640 1.3788 1.3856 1.3909 1.4114 1.4195 3.4691 3.5138 3.5496 3.5907 6.3206 6.4236 6.7301 6.8616 7.1041 7.1373 7.5734 7.6702 7.8839 8.0175 8.1461 8.3434 8.6355 8.9115 11.1776 11.1996 11.6192 11.6665 11.9992 12.0865 12.0904 12.1277 12.6140 12.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1443 ( 4529 PWs) bands (ev): -4.4695 -4.4681 -4.0391 -4.0380 -2.8649 -2.8647 0.5955 0.6106 0.6901 0.7203 0.7458 0.7783 0.9127 0.9209 0.9491 0.9582 0.9833 0.9924 1.0032 1.0386 1.0554 1.1203 1.1376 1.2095 1.2329 1.2508 1.2737 1.2890 1.3020 1.3329 1.3621 1.3696 1.3792 1.3998 1.4208 1.4389 2.4220 2.4360 5.0181 5.0998 6.1471 6.1591 6.6835 6.8014 7.1394 7.2478 7.5660 7.6476 7.6836 7.9070 8.1021 8.2688 8.4513 8.5333 11.4846 11.5170 11.6167 11.6911 11.8910 11.9401 12.0377 12.1054 12.7655 12.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4546 PWs) bands (ev): -4.2446 -4.2417 -3.2187 -3.2180 -3.1662 -3.1647 0.6595 0.6674 0.7191 0.7387 0.7709 0.7940 0.9100 0.9256 0.9481 0.9614 0.9707 0.9970 1.0227 1.0323 1.0663 1.1300 1.1548 1.1975 1.2553 1.2684 1.2908 1.2977 1.3145 1.3372 1.3752 1.3867 1.4020 1.4185 1.4385 1.4612 3.2688 3.3536 3.6637 3.7607 4.9135 5.0271 5.7071 5.8032 5.8737 5.9572 6.7285 6.8728 7.2406 7.2708 7.5141 7.8125 8.2474 8.5262 10.4980 10.5387 11.3067 11.3634 11.8028 11.9053 12.5449 12.5913 13.3781 13.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1443 ( 4552 PWs) bands (ev): -4.0975 -4.0945 -3.7412 -3.7396 -2.7488 -2.7484 0.6382 0.6668 0.7172 0.7523 0.7774 0.8228 0.9027 0.9135 0.9561 0.9635 0.9916 1.0035 1.0219 1.0419 1.0690 1.1138 1.1447 1.1968 1.2366 1.2678 1.2795 1.3053 1.3310 1.3497 1.3667 1.3761 1.3912 1.4136 1.4935 1.5338 2.6680 2.7218 4.1193 4.2080 4.8566 4.9387 5.6610 5.7658 6.3697 6.4803 6.8773 7.0519 7.0740 7.2271 7.4331 7.6486 8.0765 8.1982 10.6037 10.6835 11.0869 11.1410 11.8063 11.8539 12.4803 12.5250 13.3580 13.4042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4560 PWs) bands (ev): -3.7254 -3.7218 -3.0771 -3.0767 -2.8871 -2.8857 0.6705 0.6801 0.7410 0.7443 0.8121 0.8299 0.9016 0.9248 0.9443 0.9736 0.9950 1.0156 1.0381 1.0591 1.0792 1.1483 1.1979 1.2307 1.2709 1.2969 1.3110 1.3298 1.3498 1.3617 1.3938 1.4074 1.4612 1.4733 1.5396 1.6088 2.6494 2.7106 3.2310 3.2882 3.8445 3.8971 5.2344 5.3543 5.6685 5.7655 6.2180 6.3570 6.7793 6.7977 7.0663 7.2961 7.7323 7.9317 9.7172 9.7368 10.8533 10.9020 11.0943 11.1263 12.0555 12.0789 13.0519 13.0708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1443 ( 4572 PWs) bands (ev): -3.5868 -3.5831 -3.4034 -3.4019 -2.6927 -2.6917 0.6598 0.6767 0.7397 0.7718 0.8157 0.8480 0.8896 0.9067 0.9560 0.9892 1.0063 1.0246 1.0596 1.0708 1.0910 1.1276 1.1758 1.2043 1.2602 1.2789 1.3018 1.3417 1.3551 1.3746 1.3907 1.4053 1.4381 1.4451 1.6117 1.6332 2.6993 2.7526 2.9906 3.0684 4.2796 4.3643 4.6295 4.7331 5.8856 5.9340 6.3237 6.3860 6.7642 6.8733 7.1311 7.1675 7.7277 7.7834 10.2330 10.3686 10.5718 10.6315 11.4666 11.5089 12.0782 12.1484 13.0703 13.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4546 PWs) bands (ev): -3.3503 -3.3503 -3.1432 -3.1432 -2.7593 -2.7593 0.6771 0.6771 0.7506 0.7506 0.8159 0.8159 0.9106 0.9106 0.9688 0.9688 0.9967 0.9967 1.0564 1.0564 1.1366 1.1366 1.2263 1.2263 1.3026 1.3026 1.3384 1.3384 1.3752 1.3752 1.4141 1.4141 1.4845 1.4845 1.7849 1.7849 2.4689 2.4689 2.7592 2.7592 3.2093 3.2093 5.5153 5.5153 5.8062 5.8062 6.0937 6.0937 6.5838 6.5838 6.9979 6.9979 7.6122 7.6122 9.2257 9.2257 10.6846 10.6846 10.8372 10.8372 11.9152 11.9152 12.9090 12.9090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1443 ( 4572 PWs) bands (ev): -3.3671 -3.3664 -3.0695 -3.0671 -2.8292 -2.8273 0.6434 0.6671 0.7355 0.7618 0.8200 0.8398 0.8853 0.8975 0.9585 0.9766 1.0201 1.0583 1.0867 1.1055 1.1254 1.1349 1.1920 1.2038 1.2866 1.3013 1.3320 1.3438 1.3725 1.3855 1.4115 1.4179 1.5143 1.5270 1.6562 1.6830 2.3738 2.3888 2.9155 2.9417 3.7062 3.8327 4.4285 4.5852 5.5842 5.6535 6.0910 6.1790 6.6768 6.7112 7.2247 7.2779 7.6885 7.7185 9.9973 10.1071 10.2687 10.3115 11.2530 11.2772 11.6530 11.7034 12.7648 12.7935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4558 PWs) bands (ev): -4.3655 -4.3630 -3.2620 -3.2597 -3.2550 -3.2530 0.6529 0.6728 0.7103 0.7254 0.7570 0.7835 0.9178 0.9305 0.9439 0.9557 0.9694 0.9923 1.0107 1.0256 1.0809 1.1009 1.1615 1.1929 1.2574 1.2692 1.2744 1.2980 1.3051 1.3317 1.3676 1.3859 1.3966 1.4023 1.4338 1.4444 3.4026 3.4810 3.6424 3.7320 5.5030 5.5736 5.6839 5.8271 6.2965 6.4162 6.7652 6.8415 7.2660 7.3676 7.4985 7.6227 8.6244 8.7639 11.2319 11.3028 11.6654 11.7191 12.1909 12.3297 12.6600 12.7852 13.0423 13.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1443 ( 4544 PWs) bands (ev): -4.2229 -4.2205 -3.8202 -3.8183 -2.7890 -2.7885 0.6286 0.6596 0.7187 0.7432 0.7579 0.8127 0.9068 0.9207 0.9515 0.9611 0.9816 0.9964 1.0129 1.0507 1.0809 1.1110 1.1420 1.1974 1.2338 1.2606 1.2829 1.2922 1.3141 1.3441 1.3635 1.3822 1.3867 1.4055 1.4685 1.5195 2.5944 2.6284 4.5096 4.5933 5.3043 5.3922 5.7413 5.7694 6.3941 6.5892 6.8834 6.9416 7.4029 7.4849 7.7326 7.8593 8.1354 8.2746 11.2338 11.2978 11.6273 11.6842 11.7527 11.8274 12.4683 12.6116 12.9222 12.9740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4546 PWs) bands (ev): -3.9112 -3.9077 -3.0734 -3.0721 -3.0012 -2.9995 0.6609 0.7022 0.7311 0.7510 0.8004 0.8250 0.9130 0.9397 0.9460 0.9589 0.9874 1.0093 1.0274 1.0489 1.1053 1.1201 1.1570 1.2131 1.2560 1.2831 1.2961 1.3170 1.3442 1.3696 1.3831 1.4037 1.4259 1.4625 1.4979 1.5259 2.9729 3.0442 3.4828 3.5999 4.3898 4.4544 5.1370 5.3968 5.5407 5.7055 5.9163 6.0362 6.4725 6.5466 6.9883 7.0668 8.2921 8.3850 10.4574 10.4793 11.5492 11.6520 12.0231 12.1216 12.4137 12.4750 12.9603 12.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1443 ( 4543 PWs) bands (ev): -3.7790 -3.7754 -3.4895 -3.4876 -2.7006 -2.6997 0.6572 0.6902 0.7338 0.7697 0.8047 0.8462 0.9013 0.9241 0.9560 0.9670 0.9998 1.0124 1.0309 1.0629 1.0911 1.1208 1.1484 1.2011 1.2397 1.2789 1.3016 1.3107 1.3424 1.3704 1.3850 1.3980 1.4092 1.4303 1.5877 1.6380 2.7584 2.8365 3.5478 3.6301 4.4091 4.5181 4.8600 4.9261 5.7258 5.7909 6.2265 6.3280 6.5845 6.6834 7.1925 7.3392 7.8977 8.0087 10.5732 10.6699 11.2954 11.3682 12.0027 12.0598 12.4816 12.5423 13.0145 13.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4548 PWs) bands (ev): -3.4208 -3.4176 -3.0503 -3.0485 -2.7980 -2.7967 0.6607 0.7213 0.7304 0.7646 0.8110 0.8392 0.9118 0.9375 0.9577 0.9752 0.9925 1.0148 1.0371 1.0996 1.1126 1.1479 1.1832 1.2316 1.2696 1.2922 1.3255 1.3507 1.3745 1.3979 1.4122 1.4356 1.4796 1.5088 1.7007 1.7480 2.5385 2.5815 2.9388 2.9951 3.4933 3.5403 4.8145 4.9621 5.3872 5.4799 5.9564 6.0088 6.2691 6.3031 6.9254 6.9810 7.6550 7.7591 9.5932 9.6337 11.2212 11.2757 11.6434 11.7233 12.1815 12.2362 12.7965 12.8328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1443 ( 4571 PWs) bands (ev): -3.3347 -3.3325 -3.1987 -3.1967 -2.7382 -2.7365 0.6709 0.6827 0.7327 0.7795 0.8294 0.8462 0.8889 0.9111 0.9547 0.9846 1.0238 1.0402 1.0679 1.1007 1.1266 1.1395 1.1568 1.2101 1.2634 1.3022 1.3186 1.3580 1.3801 1.3927 1.4000 1.4297 1.4946 1.5461 1.6420 1.6600 2.5418 2.5911 2.8630 2.9391 4.0102 4.1393 4.6398 4.7130 5.2180 5.2802 5.4994 5.5764 6.3068 6.4071 6.8606 6.8876 7.8406 7.9229 10.3684 10.4498 10.9458 11.0102 11.7237 11.7937 12.1791 12.2395 12.8007 12.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4584 PWs) bands (ev): -3.4678 -3.4642 -2.9438 -2.9416 -2.8711 -2.8697 0.6597 0.7144 0.7406 0.7745 0.8234 0.8572 0.9281 0.9442 0.9604 0.9788 0.9978 1.0175 1.0394 1.0740 1.1196 1.1389 1.1905 1.2148 1.2501 1.2849 1.3081 1.3475 1.3876 1.4040 1.4171 1.4322 1.4989 1.5423 1.6483 1.6894 2.7105 2.7994 3.1360 3.2479 3.7449 3.8197 4.6090 4.6763 4.9158 5.0047 5.3385 5.4190 6.2279 6.3169 6.6589 6.7420 8.0190 8.1234 10.3791 10.4243 10.7849 10.8304 11.4940 11.5612 13.6004 13.6686 13.7798 13.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1443 ( 4547 PWs) bands (ev): -3.3891 -3.3855 -3.1604 -3.1580 -2.7343 -2.7325 0.6700 0.7007 0.7364 0.7930 0.8234 0.8617 0.9102 0.9363 0.9644 0.9737 1.0013 1.0466 1.0527 1.0732 1.1062 1.1386 1.1675 1.2007 1.2483 1.3025 1.3076 1.3545 1.3729 1.3919 1.4164 1.4257 1.4540 1.5044 1.7211 1.7554 2.6626 2.7593 3.2246 3.2977 3.7584 3.8898 4.5573 4.7653 4.9256 4.9829 5.4740 5.5917 5.7528 5.9223 6.7001 6.8040 7.8911 8.0163 10.3762 10.4220 11.3200 11.3538 12.1058 12.2137 13.0421 13.0744 13.5545 13.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4554 PWs) bands (ev): -3.1522 -3.1511 -3.0055 -3.0031 -2.8115 -2.8101 0.6558 0.7199 0.7484 0.7803 0.8304 0.8821 0.9116 0.9483 0.9707 0.9909 1.0015 1.0265 1.0426 1.0973 1.1276 1.1603 1.1828 1.2115 1.2528 1.2915 1.3056 1.3764 1.3896 1.4162 1.4577 1.4959 1.5122 1.5526 1.7748 1.8141 2.6568 2.7571 3.0285 3.1132 3.3948 3.5510 4.0135 4.2298 4.5987 4.6968 4.9658 5.0574 6.5436 6.6287 6.8608 6.8836 7.6774 7.8487 9.9852 10.0166 10.5993 10.6217 11.0570 11.1091 13.6832 13.7376 14.1092 14.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1443 ( 4556 PWs) bands (ev): -3.1573 -3.1556 -2.9694 -2.9684 -2.8430 -2.8422 0.6839 0.6976 0.7335 0.8105 0.8461 0.8601 0.9074 0.9305 0.9615 0.9922 1.0235 1.0467 1.0674 1.0870 1.1149 1.1510 1.1683 1.1940 1.2509 1.3114 1.3174 1.3833 1.3946 1.4048 1.4423 1.4855 1.5392 1.5973 1.6829 1.7227 2.5373 2.6421 2.9384 3.0097 3.7070 3.8890 4.5194 4.5724 4.7143 4.8327 5.2206 5.3364 5.4538 5.6435 6.2901 6.3698 7.7838 7.8831 10.5761 10.5853 11.1704 11.2205 12.0101 12.0850 13.1395 13.1626 13.8590 13.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722 0.1443 ( 4529 PWs) bands (ev): -4.4717 -4.4703 -4.0347 -4.0334 -2.8686 -2.8684 0.5962 0.6143 0.6925 0.7188 0.7449 0.7807 0.9131 0.9248 0.9441 0.9615 0.9770 0.9957 1.0013 1.0409 1.0599 1.1219 1.1359 1.2127 1.2343 1.2470 1.2788 1.2851 1.2957 1.3319 1.3654 1.3702 1.3848 1.3924 1.4221 1.4436 2.4217 2.4307 4.9924 5.0461 6.1691 6.2486 6.7177 6.7968 7.0851 7.2573 7.4793 7.6282 7.8094 7.9141 8.0938 8.1295 8.5101 8.6062 11.2858 11.3345 11.6701 11.7478 12.0791 12.1381 12.1761 12.2405 12.7405 12.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1443 0.1443 ( 4552 PWs) bands (ev): -4.1171 -4.1147 -3.7024 -3.6998 -2.7768 -2.7762 0.6290 0.6604 0.7318 0.7613 0.7691 0.8299 0.9001 0.9286 0.9451 0.9673 0.9831 0.9999 1.0226 1.0522 1.0914 1.1151 1.1546 1.2021 1.2414 1.2567 1.2819 1.2985 1.3203 1.3442 1.3714 1.3809 1.4008 1.4134 1.4934 1.5759 2.6723 2.7159 4.1441 4.1581 4.8168 4.8711 5.4326 5.5217 6.5671 6.6094 6.8027 6.9635 7.2099 7.3999 7.6945 7.8853 8.1320 8.2074 10.5934 10.6311 10.8354 10.8847 11.6094 11.6387 12.1712 12.1928 13.0781 13.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165 0.1443 ( 4572 PWs) bands (ev): -3.6612 -3.6585 -3.2595 -3.2562 -2.7754 -2.7737 0.6355 0.6629 0.7424 0.7725 0.8250 0.8345 0.8902 0.9128 0.9656 0.9741 0.9882 1.0239 1.0646 1.0765 1.1064 1.1448 1.1746 1.1989 1.2596 1.2862 1.3026 1.3202 1.3525 1.3719 1.3859 1.3968 1.4356 1.4443 1.6899 1.7578 2.6475 2.7168 3.3701 3.4007 3.7825 3.8338 4.3358 4.5481 6.0453 6.1456 6.2633 6.4762 6.9327 7.0648 7.4493 7.4724 7.8743 7.8891 9.9081 9.9478 10.3256 10.3431 11.2215 11.2450 11.7425 11.7766 12.8705 12.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.1443 ( 4544 PWs) bands (ev): -4.2228 -4.2205 -3.8203 -3.8183 -2.7889 -2.7887 0.6226 0.6581 0.7117 0.7424 0.7652 0.8153 0.9020 0.9214 0.9478 0.9716 0.9845 1.0010 1.0140 1.0382 1.0762 1.1224 1.1332 1.2062 1.2420 1.2528 1.2804 1.2973 1.3148 1.3407 1.3720 1.3793 1.3836 1.4051 1.4668 1.5182 2.6083 2.6429 4.4834 4.5533 5.2625 5.3003 5.6976 5.8667 6.5735 6.6872 6.7919 6.9578 7.4482 7.5676 7.6981 7.8153 8.0657 8.2427 11.0526 11.1049 11.6979 11.7589 11.8889 11.9502 12.4229 12.4725 12.7778 12.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.0000 ( 4546 PWs) bands (ev): -3.9112 -3.9077 -3.0741 -3.0727 -3.0002 -2.9991 0.6630 0.6926 0.7333 0.7519 0.8102 0.8223 0.9076 0.9411 0.9435 0.9724 0.9858 0.9954 1.0304 1.0400 1.0802 1.1430 1.1840 1.2093 1.2537 1.2747 1.2944 1.3183 1.3388 1.3673 1.3914 1.3994 1.4387 1.4568 1.4950 1.5264 2.9786 3.0648 3.4817 3.5917 4.3483 4.4154 5.2275 5.4128 5.5183 5.6014 5.9560 6.0985 6.4738 6.5837 6.9913 7.0920 8.2114 8.2785 10.5614 10.5989 11.5943 11.6623 11.9737 12.0943 12.4040 12.4312 12.8173 12.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608-0.1443 ( 4543 PWs) bands (ev): -3.7784 -3.7750 -3.4902 -3.4878 -2.7008 -2.7003 0.6421 0.6829 0.7384 0.7705 0.8115 0.8533 0.9078 0.9136 0.9625 0.9836 0.9916 1.0120 1.0291 1.0465 1.0930 1.1122 1.1654 1.2015 1.2518 1.2692 1.2892 1.3242 1.3426 1.3724 1.3813 1.3965 1.4134 1.4302 1.5871 1.6357 2.8168 2.9095 3.4953 3.5698 4.3109 4.3691 4.8070 4.9940 5.8198 5.9734 6.1096 6.2864 6.6912 6.8901 7.2775 7.5055 7.6679 7.8342 10.3878 10.4238 11.3943 11.4280 11.9708 12.0123 12.6182 12.7155 12.9465 13.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2887 0.1443 ( 4543 PWs) bands (ev): -3.8056 -3.8027 -3.4375 -3.4344 -2.7335 -2.7325 0.6318 0.6772 0.7358 0.7794 0.8127 0.8402 0.9074 0.9196 0.9577 0.9713 0.9911 1.0216 1.0414 1.0577 1.0915 1.1352 1.1506 1.1982 1.2555 1.2695 1.2929 1.3098 1.3469 1.3688 1.3906 1.3978 1.4088 1.4286 1.6084 1.6854 2.8209 2.9235 3.6764 3.7031 4.0632 4.0962 4.6609 4.8645 5.7837 5.9881 6.2135 6.3534 6.9445 7.0088 7.2515 7.4975 7.8999 8.0032 10.2559 10.2770 11.0271 11.0608 11.6078 11.6497 12.6386 12.7422 13.0295 13.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1443 ( 4543 PWs) bands (ev): -3.8062 -3.8030 -3.4369 -3.4340 -2.7334 -2.7322 0.6484 0.6754 0.7452 0.7651 0.8045 0.8538 0.9046 0.9276 0.9540 0.9740 0.9840 1.0057 1.0440 1.0532 1.0957 1.1295 1.1739 1.1936 1.2457 1.2729 1.2898 1.3153 1.3342 1.3680 1.3851 1.3933 1.4152 1.4350 1.6102 1.6874 2.7523 2.8342 3.7315 3.8014 4.1273 4.2200 4.6864 4.8466 5.8265 5.9483 6.0974 6.2040 6.6971 6.9575 7.2778 7.5038 8.0100 8.1781 10.4909 10.5506 10.9990 11.0160 11.4301 11.4791 12.5513 12.7128 13.1152 13.1297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.0000 ( 4548 PWs) bands (ev): -3.4206 -3.4176 -3.0506 -3.0490 -2.7972 -2.7967 0.6599 0.7040 0.7384 0.7653 0.8181 0.8471 0.9033 0.9324 0.9606 0.9844 0.9918 1.0157 1.0333 1.0819 1.1074 1.1458 1.2072 1.2352 1.2767 1.2912 1.3152 1.3502 1.3811 1.3918 1.4041 1.4359 1.4866 1.5126 1.6964 1.7476 2.5301 2.5922 2.9848 3.0254 3.4275 3.4859 4.8511 5.0105 5.4030 5.4360 5.8754 5.9843 6.3049 6.3544 7.0547 7.0932 7.4938 7.5980 9.6526 9.6896 11.2363 11.2978 11.6398 11.7306 12.1832 12.2133 12.7311 12.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052-0.1443 ( 4571 PWs) bands (ev): -3.3306 -3.3285 -3.2032 -3.2002 -2.7391 -2.7374 0.6434 0.6837 0.7593 0.7747 0.8054 0.8718 0.9012 0.9167 0.9665 0.9770 1.0194 1.0390 1.0628 1.0814 1.1183 1.1408 1.1841 1.2117 1.2742 1.2977 1.3037 1.3492 1.3841 1.3950 1.4034 1.4301 1.5076 1.5445 1.6347 1.6632 2.5625 2.5964 2.9314 3.0176 3.8288 3.9419 4.4842 4.5239 5.4020 5.4940 5.6825 5.7381 6.2007 6.3762 7.0718 7.1656 7.6145 7.6272 10.1917 10.2081 10.9693 11.0077 11.7899 11.8332 12.3478 12.3969 12.8644 12.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3608 0.1443 ( 4571 PWs) bands (ev): -3.4037 -3.4015 -3.0494 -3.0469 -2.8253 -2.8235 0.6331 0.6808 0.7548 0.7752 0.8189 0.8583 0.8818 0.9296 0.9662 0.9744 1.0038 1.0502 1.0687 1.0874 1.1095 1.1556 1.1740 1.2007 1.2776 1.2887 1.3122 1.3447 1.3774 1.3975 1.4029 1.4352 1.4578 1.4896 1.7446 1.7663 2.5768 2.6104 3.1202 3.1708 3.5779 3.7553 4.1451 4.4249 5.3661 5.5127 5.8294 5.9767 6.3419 6.3989 7.0419 7.1627 7.7597 7.7916 10.0605 10.0899 10.7954 10.8335 11.3782 11.4133 12.4092 12.4566 12.9192 13.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1443 ( 4571 PWs) bands (ev): -3.4058 -3.4033 -3.0466 -3.0440 -2.8256 -2.8235 0.6580 0.6759 0.7387 0.7856 0.8155 0.8427 0.9033 0.9195 0.9554 0.9797 1.0158 1.0349 1.0609 1.0888 1.1243 1.1452 1.1797 1.2010 1.2636 1.3017 1.3205 1.3470 1.3685 1.3902 1.3987 1.4294 1.4640 1.4940 1.7471 1.7711 2.4833 2.5369 3.1322 3.1579 3.6876 3.8685 4.3250 4.6112 5.2786 5.4493 5.5975 5.6832 6.3278 6.5255 6.8786 6.9788 7.9639 8.0632 10.2474 10.2838 10.7788 10.8311 11.3132 11.3505 12.2547 12.3621 12.9116 12.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.1443 ( 4547 PWs) bands (ev): -3.3852 -3.3821 -3.1648 -3.1619 -2.7347 -2.7332 0.6394 0.6884 0.7695 0.7963 0.8098 0.8733 0.9191 0.9338 0.9745 0.9869 0.9932 1.0310 1.0429 1.0702 1.1093 1.1405 1.1810 1.2004 1.2692 1.2868 1.2945 1.3410 1.3858 1.4025 1.4156 1.4358 1.4509 1.5012 1.7175 1.7521 2.8395 2.9497 3.2458 3.3615 3.4488 3.5206 4.3064 4.4794 5.0713 5.2864 5.4857 5.5435 6.2013 6.2539 6.8395 6.9842 7.5432 7.5921 10.0968 10.1192 11.5435 11.5941 12.2443 12.3468 13.1963 13.2293 13.3795 13.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.1443 ( 4556 PWs) bands (ev): -3.1422 -3.1406 -2.9953 -2.9938 -2.8341 -2.8331 0.6398 0.6872 0.7870 0.7957 0.8288 0.8937 0.9002 0.9514 0.9636 0.9884 1.0134 1.0367 1.0514 1.0857 1.1229 1.1635 1.1788 1.1951 1.2762 1.2945 1.3023 1.3752 1.3900 1.4134 1.4465 1.4951 1.5443 1.5850 1.6786 1.7306 2.7038 2.7737 3.0503 3.1545 3.3336 3.4825 4.1229 4.2311 4.7563 4.8827 5.5590 5.6393 5.8639 5.9399 6.4400 6.5659 7.3657 7.4022 10.2195 10.2412 11.4477 11.4775 12.2190 12.3063 13.2505 13.2593 13.8594 13.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0943 ev ! total energy = -530.52432700 Ry Harris-Foulkes estimate = -530.52432700 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -250.46797065 Ry hartree contribution = 182.48260441 Ry xc contribution = -192.00423423 Ry ewald contribution = -270.53472648 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 10 iterations Writing output data file ZnTe.save init_run : 3.07s CPU 3.66s WALL ( 1 calls) electrons : 90.39s CPU 91.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.71s WALL ( 1 calls) potinit : 0.07s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 76.44s CPU 77.30s WALL ( 11 calls) sum_band : 11.62s CPU 11.78s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.13s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.10s WALL ( 11 calls) newd : 2.33s CPU 2.34s WALL ( 11 calls) mix_rho : 0.06s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 782 calls) cegterg : 72.80s CPU 73.63s WALL ( 374 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.30s WALL ( 374 calls) addusdens : 0.89s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 47.21s CPU 48.29s WALL ( 1549 calls) s_psi : 5.39s CPU 5.45s WALL ( 1549 calls) g_psi : 0.07s CPU 0.07s WALL ( 1141 calls) cdiaghg : 14.55s CPU 14.20s WALL ( 1481 calls) cegterg:over : 3.07s CPU 2.82s WALL ( 1141 calls) cegterg:upda : 0.84s CPU 1.24s WALL ( 1141 calls) cegterg:last : 0.49s CPU 0.62s WALL ( 374 calls) Called by h_psi: h_psi:vloc : 40.67s CPU 41.35s WALL ( 1549 calls) h_psi:vnl : 6.51s CPU 6.87s WALL ( 1549 calls) add_vuspsi : 3.36s CPU 3.77s WALL ( 1549 calls) General routines calbec : 4.29s CPU 4.16s WALL ( 1923 calls) fft : 0.24s CPU 0.31s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 47.63s CPU 47.25s WALL ( 300284 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 40.56s CPU 31.97s WALL ( 300707 calls) PWSCF : 1m37.84s CPU 1m42.08s WALL This run was terminated on: 14:39: 4 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=