Program PWSCF v.5.1.1 starts on 25Aug2015 at 22: 9:50 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 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 55 14 4 1889 226 39 Max 56 15 5 1893 244 43 Sum 2677 673 199 90777 11311 1917 bravais-lattice index = 14 lattice parameter (alat) = 7.7742 a.u. unit-cell volume = 332.2444 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.774233 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 90777 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 11311 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 26) NL pseudopotentials 0.03 Mb ( 29, 68) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1893) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 58, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 17.99610, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 62.3 secs per-process dynamical memory: 34.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 71.9 secs total energy = -121.38420305 Ry Harris-Foulkes estimate = -121.40750164 Ry estimated scf accuracy < 0.07383021 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.6 secs total energy = -121.38244176 Ry Harris-Foulkes estimate = -121.38876548 Ry estimated scf accuracy < 0.01792787 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-05, avg # of iterations = 2.5 total cpu time spent up to now is 77.7 secs total energy = -121.38610346 Ry Harris-Foulkes estimate = -121.38632750 Ry estimated scf accuracy < 0.00163397 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-06, avg # of iterations = 4.2 total cpu time spent up to now is 81.0 secs total energy = -121.38637883 Ry Harris-Foulkes estimate = -121.38634809 Ry estimated scf accuracy < 0.00042721 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.7 total cpu time spent up to now is 83.4 secs total energy = -121.38640735 Ry Harris-Foulkes estimate = -121.38640212 Ry estimated scf accuracy < 0.00002132 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 86.7 secs total energy = -121.38642243 Ry Harris-Foulkes estimate = -121.38641902 Ry estimated scf accuracy < 0.00000641 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 88.9 secs total energy = -121.38642375 Ry Harris-Foulkes estimate = -121.38642265 Ry estimated scf accuracy < 0.00000247 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.1 secs total energy = -121.38642594 Ry Harris-Foulkes estimate = -121.38642466 Ry estimated scf accuracy < 0.00000047 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 1.1 total cpu time spent up to now is 94.3 secs total energy = -121.38642649 Ry Harris-Foulkes estimate = -121.38642595 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.8 secs total energy = -121.38642684 Ry Harris-Foulkes estimate = -121.38642653 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 100.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1411 PWs) bands (ev): -6.7226 -6.7226 -2.3158 -2.3158 -2.3158 -2.3158 -1.8205 -1.8205 -1.4337 -1.4337 -1.4337 -1.4337 5.6680 5.6680 5.7109 5.7109 5.7109 5.7109 6.8609 6.8609 11.9293 11.9293 12.3492 12.3492 12.3492 12.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1423 PWs) bands (ev): -6.6417 -6.6417 -2.3200 -2.2838 -2.2569 -2.2569 -1.7775 -1.7775 -1.4421 -1.4376 -1.4376 -1.3935 4.4588 4.4588 5.5214 5.5214 5.5404 5.5669 7.8437 7.8437 11.8687 11.8687 12.3777 12.3777 12.5971 12.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1411 PWs) bands (ev): -6.4589 -6.4589 -2.2995 -2.2541 -2.0802 -2.0802 -1.6793 -1.6793 -1.4030 -1.3836 -1.3836 -1.3412 2.7715 2.7715 5.1892 5.1892 5.2114 5.2438 8.6049 8.6049 12.1357 12.1357 12.6554 12.6554 12.8651 12.8683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1422 PWs) bands (ev): -6.3129 -6.3129 -2.2730 -2.2530 -1.9002 -1.9002 -1.6486 -1.6486 -1.3390 -1.3114 -1.1014 -1.1014 1.4624 1.4624 4.9436 4.9436 4.9784 4.9927 8.7209 8.7209 12.6048 12.6048 12.7866 12.7866 13.0359 13.0359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1423 PWs) bands (ev): -6.6417 -6.6417 -2.3200 -2.2838 -2.2569 -2.2569 -1.7775 -1.7775 -1.4421 -1.4376 -1.4376 -1.3935 4.4588 4.4588 5.5214 5.5214 5.5404 5.5669 7.8437 7.8437 11.8687 11.8687 12.3777 12.3777 12.5971 12.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1419 PWs) bands (ev): -6.6150 -6.6150 -2.2889 -2.2889 -2.2464 -2.2464 -1.7621 -1.7621 -1.4566 -1.4566 -1.3964 -1.3964 4.4819 4.4819 5.2645 5.2645 5.2834 5.2834 8.2133 8.2133 11.3643 11.3643 12.6921 12.6921 12.9246 12.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1408 PWs) bands (ev): -6.4670 -6.4666 -2.2781 -2.2212 -2.1732 -2.0801 -1.6844 -1.6637 -1.4659 -1.4235 -1.3663 -1.3287 3.2353 3.2468 4.8786 4.8980 4.9174 4.9583 9.0640 9.0853 11.1614 11.1808 12.8904 12.9213 13.3133 13.3165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1430 PWs) bands (ev): -6.3104 -6.3092 -2.2544 -2.2126 -2.0239 -1.8552 -1.6366 -1.6074 -1.3726 -1.3551 -1.1910 -1.1234 1.8912 1.8980 4.4660 4.5214 4.6868 4.6904 9.4009 9.4196 11.7155 11.7601 12.8861 12.9626 13.2950 13.3067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1425 PWs) bands (ev): -6.2629 -6.2612 -2.2323 -2.2310 -1.9703 -1.7794 -1.6523 -1.6004 -1.3363 -1.3234 -1.0513 -0.9282 1.3970 1.4131 4.1975 4.2361 4.7659 4.7827 9.4509 9.4649 11.8730 11.9443 13.0726 13.0971 13.3643 13.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1415 PWs) bands (ev): -6.3583 -6.3572 -2.2600 -2.2260 -2.0690 -1.9167 -1.6543 -1.6037 -1.3773 -1.3631 -1.3303 -1.1966 2.2924 2.3010 4.2721 4.2992 5.0912 5.1181 9.3857 9.3976 12.0824 12.1354 12.4366 12.5018 13.0042 13.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1402 PWs) bands (ev): -6.5272 -6.5269 -2.2941 -2.2511 -2.2052 -2.1329 -1.7265 -1.6931 -1.4481 -1.4262 -1.4226 -1.3439 3.5908 3.6031 4.8026 4.8301 5.4411 5.4677 8.7067 8.7246 11.6478 11.7092 12.5536 12.6372 12.8040 12.8102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1411 PWs) bands (ev): -6.4589 -6.4589 -2.2995 -2.2541 -2.0802 -2.0802 -1.6793 -1.6793 -1.4030 -1.3836 -1.3836 -1.3412 2.7715 2.7715 5.1892 5.1892 5.2114 5.2438 8.6049 8.6049 12.1357 12.1357 12.6554 12.6554 12.8651 12.8683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1408 PWs) bands (ev): -6.4670 -6.4666 -2.2781 -2.2212 -2.1732 -2.0801 -1.6844 -1.6637 -1.4659 -1.4235 -1.3663 -1.3287 3.2353 3.2468 4.8786 4.8980 4.9174 4.9583 9.0640 9.0853 11.1614 11.1808 12.8904 12.9213 13.3133 13.3165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1411 PWs) bands (ev): -6.3742 -6.3742 -2.2113 -2.2113 -2.0652 -2.0652 -1.6125 -1.6125 -1.4531 -1.4531 -1.2951 -1.2951 3.0215 3.0215 4.4408 4.4408 4.4627 4.4627 9.5068 9.5068 10.2979 10.2979 13.9971 13.9971 14.1348 14.1348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1416 PWs) bands (ev): -6.2537 -6.2523 -2.2075 -2.1322 -2.0556 -1.8510 -1.5755 -1.5265 -1.4677 -1.3456 -1.1573 -1.1122 2.2050 2.2063 3.8790 3.9405 4.1938 4.2006 9.7671 9.7863 10.5233 10.5255 13.4764 13.5191 14.6118 14.6183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1427 PWs) bands (ev): -6.1966 -6.1940 -2.1962 -2.1269 -2.0346 -1.7428 -1.5675 -1.5613 -1.3773 -1.3151 -0.9800 -0.8287 1.6629 1.6939 3.2979 3.3521 4.2856 4.3028 10.0097 10.0163 11.3120 11.3416 13.6016 13.6966 14.2413 14.2436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1420 PWs) bands (ev): -6.2425 -6.2400 -2.1965 -2.1852 -2.0430 -1.7793 -1.6058 -1.5637 -1.3523 -1.3353 -1.1228 -0.9327 1.8894 1.9238 3.3077 3.3437 4.6717 4.6979 10.1884 10.2025 11.6137 11.6756 12.8543 12.9732 13.6644 13.6667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1415 PWs) bands (ev): -6.3583 -6.3572 -2.2600 -2.2260 -2.0690 -1.9167 -1.6543 -1.6037 -1.3773 -1.3631 -1.3303 -1.1966 2.2924 2.3010 4.2721 4.2992 5.0912 5.1181 9.3857 9.3976 12.0824 12.1354 12.4366 12.5018 13.0042 13.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1422 PWs) bands (ev): -6.3129 -6.3129 -2.2730 -2.2530 -1.9002 -1.9002 -1.6486 -1.6486 -1.3390 -1.3114 -1.1014 -1.1014 1.4624 1.4624 4.9436 4.9436 4.9784 4.9927 8.7209 8.7209 12.6048 12.6048 12.7866 12.7866 13.0359 13.0359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1430 PWs) bands (ev): -6.3104 -6.3092 -2.2544 -2.2126 -2.0239 -1.8552 -1.6366 -1.6074 -1.3726 -1.3551 -1.1910 -1.1234 1.8912 1.8980 4.4660 4.5214 4.6868 4.6904 9.4009 9.4196 11.7155 11.7601 12.8861 12.9626 13.2950 13.3067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1416 PWs) bands (ev): -6.2537 -6.2523 -2.2075 -2.1322 -2.0556 -1.8510 -1.5755 -1.5265 -1.4677 -1.3456 -1.1573 -1.1122 2.2050 2.2063 3.8790 3.9405 4.1938 4.2006 9.7671 9.7863 10.5233 10.5255 13.4764 13.5191 14.6118 14.6183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1403 PWs) bands (ev): -6.1858 -6.1858 -2.1606 -2.1606 -1.8829 -1.8829 -1.5361 -1.5361 -1.3603 -1.3603 -1.0403 -1.0403 1.9010 1.9010 3.8541 3.8541 3.8749 3.8749 9.3034 9.3034 10.0811 10.0811 14.6953 14.6953 15.9111 15.9113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1414 PWs) bands (ev): -6.1618 -6.1599 -2.1775 -2.1056 -1.9844 -1.7641 -1.5555 -1.4716 -1.4271 -1.3009 -0.9598 -0.8680 1.7145 1.7324 3.4146 3.4676 3.9004 3.9110 9.5816 9.5933 10.4594 10.4613 14.6050 14.6208 15.5554 15.5890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1427 PWs) bands (ev): -6.1966 -6.1940 -2.1962 -2.1269 -2.0346 -1.7428 -1.5675 -1.5613 -1.3773 -1.3151 -0.9800 -0.8287 1.6629 1.6939 3.2979 3.3521 4.2856 4.3028 10.0097 10.0163 11.3120 11.3416 13.6016 13.6966 14.2413 14.2436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1425 PWs) bands (ev): -6.2629 -6.2612 -2.2323 -2.2310 -1.9703 -1.7794 -1.6523 -1.6004 -1.3363 -1.3234 -1.0513 -0.9282 1.3970 1.4131 4.1975 4.2361 4.7659 4.7827 9.4509 9.4649 11.8730 11.9443 13.0726 13.0971 13.3643 13.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1408 PWs) bands (ev): -6.4670 -6.4666 -2.2781 -2.2212 -2.1732 -2.0801 -1.6844 -1.6637 -1.4659 -1.4235 -1.3663 -1.3287 3.2353 3.2468 4.8786 4.8980 4.9174 4.9583 9.0640 9.0853 11.1614 11.1808 12.8904 12.9213 13.3133 13.3165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1402 PWs) bands (ev): -6.5272 -6.5269 -2.2941 -2.2511 -2.2052 -2.1329 -1.7265 -1.6931 -1.4481 -1.4262 -1.4226 -1.3439 3.5908 3.6031 4.8026 4.8301 5.4411 5.4677 8.7067 8.7246 11.6478 11.7092 12.5536 12.6372 12.8040 12.8102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1414 PWs) bands (ev): -6.3331 -6.3318 -2.2345 -2.1791 -2.1059 -1.9122 -1.6087 -1.5875 -1.4515 -1.3705 -1.2847 -1.1930 2.5238 2.5339 3.9892 4.0214 4.6981 4.7492 9.9057 9.9267 11.0243 11.0391 12.5197 12.5813 14.0298 14.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1421 PWs) bands (ev): -6.2281 -6.2256 -2.1975 -2.1731 -2.0307 -1.7668 -1.5952 -1.5647 -1.3623 -1.3383 -1.0586 -0.9068 1.7351 1.7617 3.5611 3.6073 4.3518 4.4067 10.3119 10.3217 11.3668 11.4119 12.5655 12.6890 14.2911 14.3346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1430 PWs) bands (ev): -6.3104 -6.3092 -2.2544 -2.2126 -2.0239 -1.8552 -1.6366 -1.6074 -1.3726 -1.3551 -1.1910 -1.1234 1.8912 1.8980 4.4660 4.5214 4.6868 4.6904 9.4009 9.4196 11.7155 11.7601 12.8861 12.9626 13.2950 13.3067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1415 PWs) bands (ev): -6.3583 -6.3572 -2.2600 -2.2260 -2.0690 -1.9167 -1.6543 -1.6037 -1.3773 -1.3631 -1.3303 -1.1966 2.2924 2.3010 4.2721 4.2992 5.0912 5.1181 9.3857 9.3976 12.0824 12.1354 12.4366 12.5018 13.0042 13.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1414 PWs) bands (ev): -6.3331 -6.3318 -2.2345 -2.1791 -2.1059 -1.9122 -1.6087 -1.5875 -1.4515 -1.3705 -1.2847 -1.1930 2.5238 2.5339 3.9892 4.0214 4.6981 4.7492 9.9057 9.9267 11.0243 11.0391 12.5197 12.5813 14.0298 14.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1416 PWs) bands (ev): -6.2537 -6.2523 -2.2075 -2.1322 -2.0556 -1.8510 -1.5755 -1.5265 -1.4677 -1.3456 -1.1573 -1.1122 2.2050 2.2063 3.8790 3.9405 4.1938 4.2006 9.7671 9.7863 10.5233 10.5255 13.4764 13.5191 14.6118 14.6183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1413 PWs) bands (ev): -6.1828 -6.1803 -2.1769 -2.1010 -2.0422 -1.7636 -1.5572 -1.4851 -1.4353 -1.3134 -0.9986 -0.8848 1.8312 1.8511 3.5073 3.5532 3.7792 3.8314 10.1910 10.2229 10.6420 10.6608 13.4082 13.5162 14.9822 15.0538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1430 PWs) bands (ev): -6.1724 -6.1692 -2.1596 -2.1136 -2.0559 -1.7278 -1.5731 -1.5117 -1.3690 -1.3266 -0.9227 -0.7661 1.7310 1.7659 3.1483 3.2037 3.8605 3.9145 10.6380 10.6576 11.2856 11.3159 13.0235 13.1646 14.1403 14.2234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1421 PWs) bands (ev): -6.2281 -6.2256 -2.1975 -2.1731 -2.0307 -1.7668 -1.5952 -1.5647 -1.3623 -1.3383 -1.0586 -0.9068 1.7351 1.7617 3.5611 3.6073 4.3518 4.4067 10.3119 10.3217 11.3668 11.4119 12.5655 12.6890 14.2911 14.3346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1425 PWs) bands (ev): -6.2629 -6.2612 -2.2323 -2.2310 -1.9703 -1.7794 -1.6523 -1.6004 -1.3363 -1.3234 -1.0513 -0.9282 1.3970 1.4131 4.1975 4.2361 4.7659 4.7827 9.4509 9.4649 11.8730 11.9443 13.0726 13.0971 13.3643 13.4283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1421 PWs) bands (ev): -6.2281 -6.2256 -2.1975 -2.1731 -2.0307 -1.7668 -1.5952 -1.5647 -1.3623 -1.3383 -1.0586 -0.9068 1.7351 1.7617 3.5611 3.6073 4.3518 4.4067 10.3119 10.3217 11.3668 11.4119 12.5655 12.6890 14.2911 14.3346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1413 PWs) bands (ev): -6.1828 -6.1803 -2.1769 -2.1010 -2.0422 -1.7636 -1.5572 -1.4851 -1.4353 -1.3134 -0.9986 -0.8848 1.8312 1.8511 3.5073 3.5532 3.7792 3.8314 10.1910 10.2229 10.6420 10.6608 13.4082 13.5162 14.9821 15.0538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1414 PWs) bands (ev): -6.1618 -6.1599 -2.1775 -2.1056 -1.9844 -1.7641 -1.5555 -1.4716 -1.4271 -1.3009 -0.9598 -0.8680 1.7145 1.7324 3.4146 3.4676 3.9004 3.9110 9.5816 9.5933 10.4594 10.4613 14.6050 14.6208 15.5553 15.5890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1427 PWs) bands (ev): -6.1966 -6.1940 -2.1962 -2.1269 -2.0346 -1.7428 -1.5675 -1.5613 -1.3773 -1.3151 -0.9800 -0.8287 1.6629 1.6939 3.2979 3.3521 4.2856 4.3028 10.0097 10.0163 11.3120 11.3416 13.6016 13.6966 14.2413 14.2436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1421 PWs) bands (ev): -6.2281 -6.2256 -2.1975 -2.1731 -2.0307 -1.7668 -1.5952 -1.5647 -1.3623 -1.3383 -1.0586 -0.9068 1.7351 1.7617 3.5611 3.6073 4.3518 4.4067 10.3119 10.3217 11.3668 11.4119 12.5655 12.6890 14.2911 14.3346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1420 PWs) bands (ev): -6.2425 -6.2400 -2.1965 -2.1852 -2.0430 -1.7793 -1.6058 -1.5637 -1.3523 -1.3353 -1.1228 -0.9327 1.8894 1.9238 3.3077 3.3437 4.6717 4.6979 10.1884 10.2025 11.6137 11.6756 12.8543 12.9732 13.6644 13.6667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1430 PWs) bands (ev): -6.1724 -6.1692 -2.1596 -2.1136 -2.0559 -1.7278 -1.5731 -1.5117 -1.3690 -1.3266 -0.9227 -0.7661 1.7310 1.7659 3.1483 3.2037 3.8605 3.9145 10.6380 10.6576 11.2856 11.3159 13.0235 13.1646 14.1403 14.2234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0124 ev ! total energy = -121.38642716 Ry Harris-Foulkes estimate = -121.38642685 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.53924059 Ry hartree contribution = 32.75704191 Ry xc contribution = -28.03778146 Ry ewald contribution = -85.56644702 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdS.save init_run : 4.41s CPU 22.50s WALL ( 1 calls) electrons : 34.86s CPU 38.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 2.27s WALL ( 1 calls) potinit : 0.42s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 25.87s CPU 26.56s WALL ( 12 calls) sum_band : 5.82s CPU 6.68s WALL ( 12 calls) v_of_rho : 0.35s CPU 1.68s WALL ( 12 calls) v_h : 0.03s CPU 0.04s WALL ( 12 calls) v_xc : 0.31s CPU 1.04s WALL ( 12 calls) newd : 2.62s CPU 3.05s WALL ( 12 calls) mix_rho : 0.42s CPU 1.51s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.14s WALL ( 1100 calls) cegterg : 24.63s CPU 24.65s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.56s WALL ( 528 calls) addusdens : 1.24s CPU 1.33s WALL ( 12 calls) Called by *egterg: h_psi : 14.47s CPU 15.61s WALL ( 1848 calls) s_psi : 1.36s CPU 1.49s WALL ( 1848 calls) g_psi : 0.00s CPU 0.04s WALL ( 1276 calls) cdiaghg : 4.75s CPU 4.78s WALL ( 1760 calls) cegterg:over : 1.82s CPU 1.42s WALL ( 1276 calls) cegterg:upda : 0.02s CPU 0.14s WALL ( 1276 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 528 calls) Called by h_psi: h_psi:vloc : 11.89s CPU 12.44s WALL ( 1848 calls) h_psi:vnl : 2.58s CPU 3.14s WALL ( 1848 calls) add_vuspsi : 0.56s CPU 1.02s WALL ( 1848 calls) General routines calbec : 2.76s CPU 2.57s WALL ( 2376 calls) fft : 0.96s CPU 1.99s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 12.99s CPU 13.25s WALL ( 166400 calls) interpolate : 0.24s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 11.35s CPU 11.72s WALL ( 166862 calls) PWSCF : 0m45.86s CPU 1m44.49s WALL This run was terminated on: 22:11:32 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=