Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:31 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 25 7 918 498 81 Max 39 26 8 920 512 86 Sum 1369 913 271 33079 18149 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.4784 a.u. unit-cell volume = 430.9545 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.478430 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 Te read from file: /users/gautes/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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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: 33079 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 138, 24) NL pseudopotentials 0.07 Mb ( 69, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 920) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 138, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99493, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 6.8 total cpu time spent up to now is 9.4 secs total energy = -103.86101715 Ry Harris-Foulkes estimate = -103.86391879 Ry estimated scf accuracy < 0.01847132 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.8 total cpu time spent up to now is 11.4 secs total energy = -103.86379754 Ry Harris-Foulkes estimate = -103.86390182 Ry estimated scf accuracy < 0.00134541 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-06, avg # of iterations = 5.8 total cpu time spent up to now is 14.1 secs total energy = -103.86431081 Ry Harris-Foulkes estimate = -103.86424446 Ry estimated scf accuracy < 0.00014960 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 4.6 total cpu time spent up to now is 16.4 secs total energy = -103.86434152 Ry Harris-Foulkes estimate = -103.86434079 Ry estimated scf accuracy < 0.00000257 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 5.2 total cpu time spent up to now is 19.0 secs total energy = -103.86434346 Ry Harris-Foulkes estimate = -103.86434347 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-10, avg # of iterations = 3.4 total cpu time spent up to now is 21.2 secs total energy = -103.86434350 Ry Harris-Foulkes estimate = -103.86434351 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-11, avg # of iterations = 3.6 total cpu time spent up to now is 23.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -34.7479 -34.7479 -15.9978 -15.9978 -15.6193 -15.6193 -15.6193 -15.6193 -4.6616 -4.6616 5.2069 5.2069 6.1068 6.1068 6.1068 6.1068 8.7550 8.7550 8.7550 8.7550 8.7717 8.7717 8.9700 8.9700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2253 PWs) bands (ev): -34.7475 -34.7475 -16.0012 -16.0012 -15.6260 -15.6260 -15.6199 -15.6199 -4.5400 -4.5400 4.6138 4.6138 5.4129 5.4129 5.7613 5.7613 8.7774 8.7774 8.9928 8.9928 8.9988 8.9988 9.6711 9.6711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2253 PWs) bands (ev): -34.7465 -34.7465 -16.0088 -16.0088 -15.6403 -15.6403 -15.6211 -15.6211 -4.2396 -4.2396 3.3346 3.3346 4.7887 4.7887 5.2134 5.2134 8.9005 8.9005 9.5288 9.5288 9.5326 9.5326 10.7369 10.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2283 PWs) bands (ev): -34.7458 -34.7458 -16.0154 -16.0154 -15.6513 -15.6513 -15.6222 -15.6222 -3.9622 -3.9622 2.4657 2.4657 4.4627 4.4627 4.8825 4.8825 9.3302 9.3302 10.1624 10.1624 10.1685 10.1685 10.5443 10.5443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2253 PWs) bands (ev): -34.7475 -34.7475 -16.0012 -16.0012 -15.6260 -15.6260 -15.6199 -15.6199 -4.5400 -4.5400 4.6138 4.6138 5.4129 5.4129 5.7613 5.7613 8.7774 8.7774 8.9928 8.9928 8.9988 8.9988 9.6711 9.6711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2257 PWs) bands (ev): -34.7474 -34.7474 -16.0022 -16.0022 -15.6259 -15.6259 -15.6223 -15.6223 -4.5060 -4.5060 4.4595 4.4595 5.3427 5.3427 5.7346 5.7346 8.3891 8.3891 9.2840 9.2841 9.3203 9.3203 9.3942 9.3942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2264 PWs) bands (ev): -34.7466 -34.7466 -16.0082 -16.0082 -15.6368 -15.6368 -15.6241 -15.6241 -4.2813 -4.2813 3.6061 3.6061 4.8302 4.8302 5.2667 5.2667 8.4307 8.4307 9.6061 9.6062 9.6122 9.6122 10.1784 10.1785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2273 PWs) bands (ev): -34.7457 -34.7457 -16.0148 -16.0148 -15.6482 -15.6482 -15.6257 -15.6257 -4.0073 -4.0073 2.7920 2.7920 4.3705 4.3705 4.8537 4.8537 8.8835 8.8835 10.2184 10.2184 10.2278 10.2279 10.7220 10.7221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2265 PWs) bands (ev): -34.7455 -34.7455 -16.0169 -16.0169 -15.6517 -15.6517 -15.6261 -15.6261 -3.9088 -3.9088 2.5372 2.5372 4.2297 4.2297 4.7186 4.7186 9.5902 9.5902 9.9584 9.9584 10.2183 10.2183 10.7345 10.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2264 PWs) bands (ev): -34.7460 -34.7460 -16.0128 -16.0128 -15.6452 -15.6452 -15.6248 -15.6248 -4.0833 -4.0833 3.0092 3.0092 4.4406 4.4406 4.8946 4.8946 9.2956 9.2956 9.6166 9.6166 10.1871 10.1871 10.3487 10.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2251 PWs) bands (ev): -34.7469 -34.7469 -16.0058 -16.0058 -15.6336 -15.6336 -15.6221 -15.6221 -4.3646 -4.3646 3.8996 3.8996 4.9436 4.9436 5.3421 5.3421 9.1196 9.1196 9.1448 9.1448 9.4378 9.4378 9.5395 9.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2253 PWs) bands (ev): -34.7465 -34.7465 -16.0088 -16.0088 -15.6403 -15.6403 -15.6211 -15.6211 -4.2396 -4.2396 3.3346 3.3346 4.7887 4.7887 5.2134 5.2134 8.9005 8.9005 9.5288 9.5288 9.5326 9.5326 10.7370 10.7371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2264 PWs) bands (ev): -34.7466 -34.7466 -16.0082 -16.0082 -15.6368 -15.6368 -15.6241 -15.6241 -4.2813 -4.2813 3.6061 3.6061 4.8302 4.8302 5.2667 5.2667 8.4307 8.4307 9.6062 9.6062 9.6122 9.6123 10.1786 10.1786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2273 PWs) bands (ev): -34.7461 -34.7461 -16.0115 -16.0115 -15.6394 -15.6394 -15.6289 -15.6289 -4.1819 -4.1819 3.3715 3.3715 4.7920 4.7920 5.2352 5.2352 7.7513 7.7513 9.5889 9.5889 9.6988 9.6988 10.4195 10.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2285 PWs) bands (ev): -34.7454 -34.7454 -16.0163 -16.0163 -15.6464 -15.6464 -15.6320 -15.6320 -4.0076 -4.0076 3.0700 3.0700 4.3657 4.3657 4.8832 4.8832 7.9540 7.9540 9.9719 9.9719 10.1553 10.1553 10.6557 10.6564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2281 PWs) bands (ev): -34.7450 -34.7450 -16.0187 -16.0187 -15.6497 -15.6497 -15.6339 -15.6339 -3.8876 -3.8876 2.9962 2.9962 3.7850 3.7850 4.6608 4.6608 8.6571 8.6571 10.2020 10.2020 10.4271 10.4272 10.7334 10.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2285 PWs) bands (ev): -34.7453 -34.7453 -16.0171 -16.0171 -15.6488 -15.6488 -15.6312 -15.6312 -3.9228 -3.9228 2.9499 2.9499 3.8555 3.8555 4.6624 4.6624 9.6285 9.6285 9.9816 9.9819 10.0694 10.0694 10.1511 10.1511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2264 PWs) bands (ev): -34.7460 -34.7460 -16.0128 -16.0128 -15.6452 -15.6452 -15.6248 -15.6248 -4.0833 -4.0833 3.0092 3.0092 4.4406 4.4406 4.8946 4.8946 9.2957 9.2957 9.6166 9.6166 10.1871 10.1871 10.3487 10.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2283 PWs) bands (ev): -34.7458 -34.7458 -16.0154 -16.0154 -15.6513 -15.6513 -15.6222 -15.6222 -3.9622 -3.9622 2.4657 2.4657 4.4627 4.4627 4.8825 4.8825 9.3302 9.3302 10.1624 10.1624 10.1685 10.1685 10.5443 10.5443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2273 PWs) bands (ev): -34.7457 -34.7457 -16.0148 -16.0148 -15.6482 -15.6482 -15.6257 -15.6257 -4.0073 -4.0073 2.7920 2.7920 4.3705 4.3705 4.8537 4.8537 8.8835 8.8835 10.2184 10.2184 10.2278 10.2279 10.7220 10.7220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2285 PWs) bands (ev): -34.7454 -34.7454 -16.0163 -16.0163 -15.6464 -15.6464 -15.6320 -15.6320 -4.0076 -4.0076 3.0700 3.0700 4.3657 4.3657 4.8832 4.8832 7.9540 7.9540 9.9719 9.9719 10.1552 10.1553 10.6557 10.6560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2265 PWs) bands (ev): -34.7449 -34.7449 -16.0185 -16.0185 -15.6490 -15.6490 -15.6343 -15.6343 -3.9644 -3.9644 3.0119 3.0119 4.5378 4.5378 4.9794 4.9794 7.3502 7.3502 9.4395 9.4395 9.8281 9.8281 10.7503 10.7504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2272 PWs) bands (ev): -34.7448 -34.7448 -16.0195 -16.0195 -15.6496 -15.6496 -15.6362 -15.6362 -3.9119 -3.9119 3.0728 3.0728 4.1428 4.1428 4.7525 4.7525 7.7602 7.7602 9.7162 9.7162 10.1161 10.1162 10.7136 10.7158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2281 PWs) bands (ev): -34.7450 -34.7450 -16.0187 -16.0187 -15.6497 -15.6497 -15.6339 -15.6339 -3.8876 -3.8876 2.9962 2.9962 3.7850 3.7850 4.6608 4.6608 8.6571 8.6571 10.2020 10.2020 10.4270 10.4270 10.7334 10.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2265 PWs) bands (ev): -34.7455 -34.7455 -16.0169 -16.0169 -15.6517 -15.6517 -15.6261 -15.6261 -3.9088 -3.9088 2.5372 2.5372 4.2297 4.2297 4.7186 4.7186 9.5902 9.5902 9.9584 9.9584 10.2183 10.2183 10.7345 10.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2264 PWs) bands (ev): -34.7466 -34.7466 -16.0082 -16.0082 -15.6368 -15.6368 -15.6241 -15.6241 -4.2813 -4.2813 3.6061 3.6061 4.8302 4.8302 5.2667 5.2667 8.4307 8.4307 9.6061 9.6062 9.6122 9.6123 10.1784 10.1785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2251 PWs) bands (ev): -34.7469 -34.7469 -16.0058 -16.0058 -15.6336 -15.6336 -15.6221 -15.6221 -4.3646 -4.3646 3.8996 3.8996 4.9436 4.9436 5.3421 5.3421 9.1196 9.1196 9.1448 9.1448 9.4378 9.4378 9.5395 9.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2278 PWs) bands (ev): -34.7458 -34.7458 -16.0135 -16.0135 -15.6438 -15.6438 -15.6283 -15.6283 -4.0833 -4.0833 3.1643 3.1643 4.4209 4.4209 4.8647 4.8647 8.6154 8.6154 9.7443 9.7443 10.3079 10.3079 10.3233 10.3234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2266 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6493 -15.6493 -15.6316 -15.6316 -3.9117 -3.9117 2.8934 2.8934 3.9922 3.9922 4.5848 4.5848 9.1747 9.1747 9.8783 9.8783 10.2447 10.2448 10.6604 10.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2273 PWs) bands (ev): -34.7457 -34.7457 -16.0148 -16.0148 -15.6482 -15.6482 -15.6257 -15.6257 -4.0073 -4.0073 2.7920 2.7920 4.3705 4.3705 4.8537 4.8537 8.8835 8.8835 10.2184 10.2185 10.2278 10.2278 10.7220 10.7224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2264 PWs) bands (ev): -34.7460 -34.7460 -16.0128 -16.0128 -15.6452 -15.6452 -15.6248 -15.6248 -4.0833 -4.0833 3.0092 3.0092 4.4406 4.4406 4.8946 4.8946 9.2956 9.2957 9.6166 9.6166 10.1871 10.1871 10.3487 10.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2278 PWs) bands (ev): -34.7458 -34.7458 -16.0135 -16.0135 -15.6438 -15.6438 -15.6283 -15.6283 -4.0833 -4.0833 3.1643 3.1643 4.4209 4.4209 4.8647 4.8647 8.6154 8.6154 9.7443 9.7443 10.3079 10.3079 10.3233 10.3234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2285 PWs) bands (ev): -34.7454 -34.7454 -16.0163 -16.0163 -15.6464 -15.6464 -15.6320 -15.6320 -4.0076 -4.0076 3.0700 3.0700 4.3657 4.3657 4.8832 4.8832 7.9540 7.9540 9.9719 9.9719 10.1553 10.1553 10.6557 10.6567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2267 PWs) bands (ev): -34.7449 -34.7449 -16.0188 -16.0188 -15.6482 -15.6482 -15.6361 -15.6361 -3.9125 -3.9125 3.1022 3.1022 4.1131 4.1131 4.4879 4.4879 8.2890 8.2890 9.7155 9.7155 10.3628 10.3629 10.7096 10.7110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2266 PWs) bands (ev): -34.7449 -34.7449 -16.0193 -16.0193 -15.6480 -15.6480 -15.6376 -15.6376 -3.8694 -3.8694 3.2467 3.2467 3.6624 3.6624 4.3614 4.3614 9.0210 9.0210 9.8650 9.8650 9.9589 9.9589 10.6851 10.6852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2266 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6493 -15.6493 -15.6316 -15.6316 -3.9117 -3.9117 2.8934 2.8934 3.9922 3.9922 4.5848 4.5848 9.1747 9.1747 9.8783 9.8783 10.2447 10.2447 10.6604 10.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2265 PWs) bands (ev): -34.7455 -34.7455 -16.0169 -16.0169 -15.6517 -15.6517 -15.6261 -15.6261 -3.9088 -3.9088 2.5372 2.5372 4.2297 4.2297 4.7186 4.7186 9.5902 9.5902 9.9584 9.9584 10.2183 10.2183 10.7345 10.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2266 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6493 -15.6493 -15.6316 -15.6316 -3.9117 -3.9117 2.8934 2.8934 3.9922 3.9922 4.5848 4.5848 9.1747 9.1747 9.8783 9.8783 10.2447 10.2448 10.6604 10.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2267 PWs) bands (ev): -34.7449 -34.7449 -16.0188 -16.0188 -15.6482 -15.6482 -15.6361 -15.6361 -3.9125 -3.9125 3.1022 3.1022 4.1131 4.1131 4.4879 4.4879 8.2890 8.2890 9.7155 9.7155 10.3628 10.3628 10.7090 10.7092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2272 PWs) bands (ev): -34.7448 -34.7448 -16.0195 -16.0195 -15.6496 -15.6496 -15.6362 -15.6362 -3.9119 -3.9119 3.0728 3.0728 4.1428 4.1428 4.7525 4.7525 7.7602 7.7602 9.7162 9.7162 10.1161 10.1162 10.7141 10.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2281 PWs) bands (ev): -34.7450 -34.7450 -16.0187 -16.0187 -15.6497 -15.6497 -15.6339 -15.6339 -3.8876 -3.8876 2.9962 2.9962 3.7850 3.7850 4.6608 4.6608 8.6571 8.6571 10.2020 10.2020 10.4270 10.4270 10.7334 10.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2266 PWs) bands (ev): -34.7452 -34.7452 -16.0176 -16.0176 -15.6493 -15.6493 -15.6316 -15.6316 -3.9117 -3.9117 2.8934 2.8934 3.9922 3.9922 4.5848 4.5848 9.1747 9.1747 9.8783 9.8783 10.2447 10.2447 10.6604 10.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2285 PWs) bands (ev): -34.7453 -34.7453 -16.0171 -16.0171 -15.6488 -15.6488 -15.6312 -15.6312 -3.9228 -3.9228 2.9499 2.9499 3.8555 3.8555 4.6624 4.6624 9.6285 9.6285 9.9816 9.9816 10.0694 10.0694 10.1511 10.1511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2266 PWs) bands (ev): -34.7449 -34.7449 -16.0193 -16.0193 -15.6480 -15.6480 -15.6376 -15.6376 -3.8694 -3.8694 3.2467 3.2467 3.6624 3.6624 4.3614 4.3614 9.0210 9.0210 9.8650 9.8650 9.9589 9.9589 10.6851 10.6851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5070 ev ! total energy = -103.86434351 Ry Harris-Foulkes estimate = -103.86434351 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -32.77698585 Ry hartree contribution = 20.65188707 Ry xc contribution = -28.82935332 Ry ewald contribution = -62.90989142 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CaTe.save init_run : 0.89s CPU 1.24s WALL ( 1 calls) electrons : 17.48s CPU 20.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.61s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.79s CPU 17.05s WALL ( 8 calls) sum_band : 2.36s CPU 2.36s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.30s CPU 0.31s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 748 calls) cegterg : 14.32s CPU 14.60s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.69s WALL ( 352 calls) addusdens : 0.18s CPU 0.18s WALL ( 8 calls) Called by *egterg: h_psi : 8.72s CPU 8.90s WALL ( 2148 calls) s_psi : 0.30s CPU 0.27s WALL ( 2148 calls) g_psi : 0.01s CPU 0.01s WALL ( 1752 calls) cdiaghg : 4.94s CPU 5.03s WALL ( 2060 calls) cegterg:over : 0.21s CPU 0.28s WALL ( 1752 calls) cegterg:upda : 0.26s CPU 0.24s WALL ( 1752 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 380 calls) cdiaghg:chol : 0.28s CPU 0.27s WALL ( 2060 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 2060 calls) cdiaghg:para : 0.32s CPU 0.35s WALL ( 4120 calls) Called by h_psi: h_psi:vloc : 8.06s CPU 8.29s WALL ( 2148 calls) h_psi:vnl : 0.64s CPU 0.60s WALL ( 2148 calls) add_vuspsi : 0.35s CPU 0.34s WALL ( 2148 calls) General routines calbec : 0.36s CPU 0.33s WALL ( 2500 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 8.85s CPU 9.05s WALL ( 121692 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.24s CPU 3.20s WALL ( 121998 calls) PWSCF : 20.89s CPU 28.33s WALL This run was terminated on: 16:31: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=