Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:27: 8 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 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 32 22 6 736 400 66 Max 33 23 7 742 416 69 Sum 1165 793 241 26565 14649 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 348.2563 (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)= 7.897167 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Se 6.00 78.96000 Se( 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: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14649 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 24) NL pseudopotentials 0.04 Mb ( 55, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 737) G-vector shells 0.00 Mb ( 252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 110, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.99507, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.1 total cpu time spent up to now is 7.0 secs total energy = -96.18478893 Ry Harris-Foulkes estimate = -96.20181871 Ry estimated scf accuracy < 0.04162138 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 4.5 total cpu time spent up to now is 8.7 secs total energy = -96.19326620 Ry Harris-Foulkes estimate = -96.19853885 Ry estimated scf accuracy < 0.00944194 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 5.5 total cpu time spent up to now is 10.7 secs total energy = -96.19611927 Ry Harris-Foulkes estimate = -96.19600413 Ry estimated scf accuracy < 0.00045074 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-06, avg # of iterations = 7.3 total cpu time spent up to now is 13.0 secs total energy = -96.19620268 Ry Harris-Foulkes estimate = -96.19620420 Ry estimated scf accuracy < 0.00001845 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.9 total cpu time spent up to now is 14.6 secs total energy = -96.19620965 Ry Harris-Foulkes estimate = -96.19620972 Ry estimated scf accuracy < 0.00000031 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 4.9 total cpu time spent up to now is 16.6 secs total energy = -96.19620993 Ry Harris-Foulkes estimate = -96.19620996 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.8 total cpu time spent up to now is 18.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -33.6892 -33.6892 -14.9317 -14.9317 -14.5532 -14.5532 -14.5532 -14.5532 -5.7302 -5.7302 5.7929 5.7929 6.2031 6.2031 6.2031 6.2031 9.4291 9.4291 9.7684 9.7684 9.7684 9.7684 9.7754 9.7754 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 ( 1862 PWs) bands (ev): -33.6880 -33.6880 -14.9401 -14.9401 -14.5689 -14.5689 -14.5550 -14.5550 -5.6099 -5.6099 5.0760 5.0760 5.6831 5.6831 5.8878 5.8878 9.6892 9.6892 10.0423 10.0423 10.0433 10.0433 10.6083 10.6083 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 ( 1841 PWs) bands (ev): -33.6851 -33.6851 -14.9601 -14.9601 -14.6012 -14.6012 -14.5585 -14.5585 -5.3222 -5.3222 3.7328 3.7328 5.1430 5.1430 5.3508 5.3508 9.8720 9.8720 10.6926 10.6926 10.6957 10.6957 12.0069 12.0069 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 ( 1838 PWs) bands (ev): -33.6828 -33.6828 -14.9778 -14.9778 -14.6247 -14.6247 -14.5614 -14.5614 -5.0692 -5.0692 2.8843 2.8843 4.8147 4.8147 5.0135 5.0135 10.3958 10.3958 11.4378 11.4378 11.4420 11.4421 11.7983 11.7983 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 ( 1862 PWs) bands (ev): -33.6880 -33.6880 -14.9401 -14.9401 -14.5689 -14.5689 -14.5550 -14.5550 -5.6099 -5.6099 5.0760 5.0760 5.6831 5.6831 5.8878 5.8878 9.6892 9.6892 10.0423 10.0423 10.0433 10.0433 10.6083 10.6083 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 ( 1840 PWs) bands (ev): -33.6875 -33.6875 -14.9422 -14.9422 -14.5693 -14.5693 -14.5596 -14.5596 -5.5796 -5.5796 4.8500 4.8500 5.6798 5.6798 5.9040 5.9040 9.3459 9.3459 10.0534 10.0534 10.4561 10.4561 10.4804 10.4807 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 ( 1837 PWs) bands (ev): -33.6852 -33.6852 -14.9571 -14.9571 -14.5936 -14.5936 -14.5641 -14.5641 -5.3715 -5.3715 3.9808 3.9808 5.2173 5.2173 5.4732 5.4732 9.3542 9.3542 10.6318 10.6318 10.8303 10.8303 11.3102 11.3109 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 ( 1846 PWs) bands (ev): -33.6827 -33.6827 -14.9744 -14.9744 -14.6185 -14.6185 -14.5685 -14.5685 -5.1266 -5.1266 3.2190 3.2190 4.7382 4.7382 5.0630 5.0630 9.8677 9.8677 11.4684 11.4684 11.5516 11.5516 11.8853 11.8853 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 ( 1834 PWs) bands (ev): -33.6819 -33.6819 -14.9800 -14.9800 -14.6260 -14.6260 -14.5698 -14.5698 -5.0395 -5.0395 2.9815 2.9815 4.6079 4.6079 4.9068 4.9068 10.6137 10.6137 11.2443 11.2443 11.4935 11.4935 12.0415 12.0415 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 ( 1832 PWs) bands (ev): -33.6834 -33.6834 -14.9694 -14.9694 -14.6123 -14.6123 -14.5664 -14.5664 -5.1886 -5.1886 3.4141 3.4141 4.8434 4.8434 5.0687 5.0687 10.2694 10.2694 10.7889 10.7889 11.4190 11.4190 11.5458 11.5458 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 ( 1851 PWs) bands (ev): -33.6862 -33.6862 -14.9516 -14.9516 -14.5867 -14.5867 -14.5601 -14.5601 -5.4432 -5.4432 4.2868 4.2868 5.3078 5.3078 5.5179 5.5179 10.0587 10.0587 10.1992 10.1992 10.3965 10.3965 10.7221 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 0.3299-0.1166 ( 1841 PWs) bands (ev): -33.6851 -33.6851 -14.9601 -14.9601 -14.6012 -14.6012 -14.5585 -14.5585 -5.3222 -5.3222 3.7328 3.7328 5.1430 5.1430 5.3508 5.3508 9.8720 9.8720 10.6926 10.6926 10.6957 10.6957 12.0069 12.0069 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 ( 1837 PWs) bands (ev): -33.6852 -33.6852 -14.9571 -14.9571 -14.5936 -14.5936 -14.5641 -14.5641 -5.3715 -5.3715 3.9808 3.9808 5.2173 5.2173 5.4732 5.4732 9.3542 9.3542 10.6318 10.6318 10.8303 10.8303 11.3102 11.3102 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 ( 1832 PWs) bands (ev): -33.6837 -33.6837 -14.9638 -14.9638 -14.5992 -14.5992 -14.5740 -14.5740 -5.3033 -5.3033 3.7492 3.7492 5.2556 5.2556 5.4823 5.4823 8.6099 8.6099 10.7411 10.7411 10.7861 10.7861 11.6465 11.6465 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 ( 1823 PWs) bands (ev): -33.6817 -33.6817 -14.9746 -14.9746 -14.6135 -14.6135 -14.5811 -14.5811 -5.1668 -5.1668 3.5226 3.5226 4.8137 4.8137 5.1753 5.1753 8.8082 8.8082 11.2612 11.2612 11.5042 11.5043 11.9351 11.9354 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 ( 1825 PWs) bands (ev): -33.6808 -33.6808 -14.9806 -14.9806 -14.6213 -14.6213 -14.5858 -14.5858 -5.0616 -5.0616 3.5085 3.5085 4.1965 4.1965 4.9450 4.9450 9.6626 9.6626 11.5450 11.5450 11.7351 11.7351 12.0597 12.0597 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 ( 1828 PWs) bands (ev): -33.6815 -33.6815 -14.9780 -14.9780 -14.6203 -14.6203 -14.5800 -14.5800 -5.0706 -5.0706 3.3997 3.3997 4.2955 4.2955 4.8955 4.8955 10.8696 10.8696 11.1443 11.1443 11.2166 11.2166 11.3231 11.3231 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 ( 1832 PWs) bands (ev): -33.6834 -33.6834 -14.9694 -14.9694 -14.6123 -14.6123 -14.5664 -14.5664 -5.1886 -5.1886 3.4141 3.4141 4.8434 4.8434 5.0687 5.0687 10.2694 10.2694 10.7889 10.7889 11.4190 11.4190 11.5457 11.5457 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 ( 1838 PWs) bands (ev): -33.6828 -33.6828 -14.9778 -14.9778 -14.6247 -14.6247 -14.5614 -14.5614 -5.0692 -5.0692 2.8843 2.8843 4.8147 4.8147 5.0135 5.0135 10.3958 10.3958 11.4377 11.4377 11.4420 11.4420 11.7983 11.7983 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 ( 1846 PWs) bands (ev): -33.6827 -33.6827 -14.9744 -14.9744 -14.6185 -14.6185 -14.5685 -14.5685 -5.1266 -5.1266 3.2190 3.2190 4.7382 4.7382 5.0630 5.0630 9.8677 9.8677 11.4684 11.4684 11.5517 11.5518 11.8853 11.8853 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 ( 1823 PWs) bands (ev): -33.6817 -33.6817 -14.9746 -14.9746 -14.6135 -14.6135 -14.5811 -14.5811 -5.1668 -5.1668 3.5226 3.5226 4.8137 4.8137 5.1753 5.1753 8.8082 8.8082 11.2612 11.2612 11.5042 11.5043 11.9351 11.9351 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 ( 1820 PWs) bands (ev): -33.6807 -33.6807 -14.9787 -14.9787 -14.6177 -14.6177 -14.5856 -14.5856 -5.1618 -5.1618 3.5192 3.5192 5.0459 5.0459 5.2711 5.2711 8.1444 8.1444 11.0656 11.0656 11.1907 11.1907 12.0916 12.0941 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 ( 1816 PWs) bands (ev): -33.6802 -33.6802 -14.9809 -14.9809 -14.6190 -14.6190 -14.5902 -14.5902 -5.1161 -5.1161 3.6119 3.6119 4.6086 4.6086 5.0825 5.0825 8.5934 8.5934 11.4248 11.4248 11.6258 11.6258 12.0178 12.0193 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 ( 1825 PWs) bands (ev): -33.6808 -33.6808 -14.9806 -14.9806 -14.6213 -14.6213 -14.5858 -14.5858 -5.0616 -5.0616 3.5085 3.5085 4.1965 4.1965 4.9450 4.9450 9.6626 9.6626 11.5450 11.5450 11.7352 11.7352 12.0597 12.0597 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 ( 1834 PWs) bands (ev): -33.6819 -33.6819 -14.9800 -14.9800 -14.6260 -14.6260 -14.5698 -14.5698 -5.0395 -5.0395 2.9815 2.9815 4.6079 4.6079 4.9068 4.9068 10.6137 10.6137 11.2443 11.2443 11.4935 11.4935 12.0415 12.0415 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 ( 1837 PWs) bands (ev): -33.6852 -33.6852 -14.9571 -14.9571 -14.5936 -14.5936 -14.5641 -14.5641 -5.3715 -5.3715 3.9808 3.9808 5.2173 5.2173 5.4732 5.4732 9.3542 9.3542 10.6318 10.6318 10.8303 10.8303 11.3109 11.3115 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 ( 1851 PWs) bands (ev): -33.6862 -33.6862 -14.9516 -14.9516 -14.5867 -14.5867 -14.5601 -14.5601 -5.4432 -5.4432 4.2868 4.2868 5.3078 5.3078 5.5179 5.5179 10.0587 10.0587 10.1992 10.1992 10.3965 10.3965 10.7221 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 = 0.1429 0.2474 0.3499 ( 1838 PWs) bands (ev): -33.6830 -33.6830 -14.9693 -14.9693 -14.6091 -14.6091 -14.5735 -14.5735 -5.2057 -5.2057 3.5694 3.5694 4.8645 4.8645 5.0927 5.0927 9.5234 9.5234 10.9207 10.9207 11.5059 11.5059 11.6107 11.6107 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 ( 1839 PWs) bands (ev): -33.6813 -33.6813 -14.9791 -14.9791 -14.6209 -14.6209 -14.5814 -14.5814 -5.0677 -5.0677 3.3655 3.3655 4.4125 4.4125 4.8452 4.8452 10.1789 10.1789 11.1250 11.1250 11.5820 11.5820 11.9187 11.9187 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 ( 1846 PWs) bands (ev): -33.6827 -33.6827 -14.9744 -14.9744 -14.6185 -14.6185 -14.5685 -14.5685 -5.1266 -5.1266 3.2190 3.2190 4.7382 4.7382 5.0630 5.0630 9.8677 9.8677 11.4684 11.4684 11.5516 11.5516 11.8853 11.8853 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 ( 1832 PWs) bands (ev): -33.6834 -33.6834 -14.9694 -14.9694 -14.6123 -14.6123 -14.5664 -14.5664 -5.1886 -5.1886 3.4141 3.4141 4.8434 4.8434 5.0687 5.0687 10.2694 10.2694 10.7889 10.7889 11.4190 11.4190 11.5458 11.5458 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 ( 1838 PWs) bands (ev): -33.6830 -33.6830 -14.9693 -14.9693 -14.6091 -14.6091 -14.5735 -14.5735 -5.2057 -5.2057 3.5694 3.5694 4.8645 4.8645 5.0927 5.0927 9.5234 9.5234 10.9207 10.9207 11.5060 11.5060 11.6108 11.6108 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 ( 1823 PWs) bands (ev): -33.6817 -33.6817 -14.9746 -14.9746 -14.6135 -14.6135 -14.5811 -14.5811 -5.1668 -5.1668 3.5226 3.5226 4.8137 4.8137 5.1753 5.1753 8.8082 8.8082 11.2612 11.2612 11.5043 11.5043 11.9352 11.9352 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 ( 1821 PWs) bands (ev): -33.6806 -33.6806 -14.9799 -14.9799 -14.6169 -14.6169 -14.5907 -14.5907 -5.1015 -5.1015 3.6191 3.6191 4.5895 4.5895 4.7943 4.7943 9.1421 9.1421 11.2317 11.2317 11.6091 11.6091 12.0859 12.0859 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 ( 1834 PWs) bands (ev): -33.6804 -33.6804 -14.9813 -14.9813 -14.6171 -14.6171 -14.5947 -14.5947 -5.0573 -5.0573 3.8455 3.8455 4.0300 4.0300 4.6844 4.6844 10.0469 10.0469 10.9497 10.9497 11.5197 11.5197 11.9004 11.9004 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 ( 1839 PWs) bands (ev): -33.6813 -33.6813 -14.9791 -14.9791 -14.6209 -14.6209 -14.5814 -14.5814 -5.0677 -5.0677 3.3655 3.3655 4.4125 4.4125 4.8452 4.8452 10.1789 10.1789 11.1250 11.1250 11.5820 11.5820 11.9187 11.9187 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 ( 1834 PWs) bands (ev): -33.6819 -33.6819 -14.9800 -14.9800 -14.6260 -14.6260 -14.5698 -14.5698 -5.0395 -5.0395 2.9815 2.9815 4.6079 4.6079 4.9068 4.9068 10.6137 10.6137 11.2443 11.2443 11.4935 11.4935 12.0415 12.0415 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 ( 1839 PWs) bands (ev): -33.6813 -33.6813 -14.9791 -14.9791 -14.6209 -14.6209 -14.5814 -14.5814 -5.0677 -5.0677 3.3655 3.3655 4.4125 4.4125 4.8452 4.8452 10.1789 10.1789 11.1250 11.1250 11.5820 11.5820 11.9187 11.9187 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 ( 1821 PWs) bands (ev): -33.6806 -33.6806 -14.9799 -14.9799 -14.6169 -14.6169 -14.5907 -14.5907 -5.1015 -5.1015 3.6191 3.6191 4.5895 4.5895 4.7943 4.7943 9.1421 9.1421 11.2317 11.2318 11.6091 11.6091 12.0859 12.1347 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 ( 1816 PWs) bands (ev): -33.6802 -33.6802 -14.9809 -14.9809 -14.6190 -14.6190 -14.5902 -14.5902 -5.1161 -5.1161 3.6119 3.6119 4.6086 4.6086 5.0825 5.0825 8.5934 8.5934 11.4248 11.4248 11.6258 11.6259 12.0191 12.0196 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 ( 1825 PWs) bands (ev): -33.6808 -33.6808 -14.9806 -14.9806 -14.6213 -14.6213 -14.5858 -14.5858 -5.0616 -5.0616 3.5085 3.5085 4.1965 4.1965 4.9450 4.9450 9.6626 9.6626 11.5450 11.5450 11.7351 11.7351 12.0597 12.0597 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 ( 1839 PWs) bands (ev): -33.6813 -33.6813 -14.9791 -14.9791 -14.6209 -14.6209 -14.5814 -14.5814 -5.0677 -5.0677 3.3655 3.3655 4.4125 4.4125 4.8452 4.8452 10.1789 10.1789 11.1250 11.1250 11.5820 11.5820 11.9187 11.9187 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 ( 1828 PWs) bands (ev): -33.6815 -33.6815 -14.9780 -14.9780 -14.6203 -14.6203 -14.5800 -14.5800 -5.0706 -5.0706 3.3997 3.3997 4.2955 4.2955 4.8955 4.8955 10.8696 10.8696 11.1443 11.1443 11.2166 11.2166 11.3231 11.3231 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 ( 1834 PWs) bands (ev): -33.6804 -33.6804 -14.9813 -14.9813 -14.6171 -14.6171 -14.5947 -14.5947 -5.0573 -5.0573 3.8455 3.8455 4.0300 4.0300 4.6844 4.6844 10.0469 10.0469 10.9497 10.9497 11.5197 11.5197 11.9004 11.9004 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 7.8608 ev ! total energy = -96.19620994 Ry Harris-Foulkes estimate = -96.19620995 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.29062519 Ry hartree contribution = 19.34760904 Ry xc contribution = -18.71287890 Ry ewald contribution = -67.54031490 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CaSe.save init_run : 0.98s CPU 1.46s WALL ( 1 calls) electrons : 12.75s CPU 15.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 11.23s CPU 13.66s WALL ( 8 calls) sum_band : 1.34s CPU 1.38s 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 : 0.15s CPU 0.16s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 748 calls) cegterg : 10.97s CPU 11.16s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.37s WALL ( 352 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 5.22s CPU 5.21s WALL ( 2210 calls) s_psi : 0.15s CPU 0.16s WALL ( 2210 calls) g_psi : 0.01s CPU 0.01s WALL ( 1814 calls) cdiaghg : 5.06s CPU 5.30s WALL ( 2122 calls) cegterg:over : 0.30s CPU 0.27s WALL ( 1814 calls) cegterg:upda : 0.24s CPU 0.23s WALL ( 1814 calls) cegterg:last : 0.08s CPU 0.07s WALL ( 365 calls) cdiaghg:chol : 0.32s CPU 0.27s WALL ( 2122 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 2122 calls) cdiaghg:para : 0.30s CPU 0.37s WALL ( 4244 calls) Called by h_psi: h_psi:vloc : 4.82s CPU 4.81s WALL ( 2210 calls) h_psi:vnl : 0.39s CPU 0.40s WALL ( 2210 calls) add_vuspsi : 0.20s CPU 0.20s WALL ( 2210 calls) General routines calbec : 0.22s CPU 0.24s WALL ( 2562 calls) fft : 0.06s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 5.15s CPU 5.18s WALL ( 120780 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.69s CPU 2.66s WALL ( 121086 calls) PWSCF : 15.62s CPU 23.91s WALL This run was terminated on: 16:27:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=