Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:54 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 46 38 11 1251 931 143 Max 47 39 12 1255 950 147 Sum 1663 1381 397 45071 33823 5209 bravais-lattice index = 14 lattice parameter (alat) = 8.6492 a.u. unit-cell volume = 457.5232 (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 = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.649202 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 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: 45071 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 33823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 242, 24) NL pseudopotentials 0.09 Mb ( 121, 48) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.00 Mb ( 360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 242, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 15.99363, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 23.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.1 secs total energy = -130.89311196 Ry Harris-Foulkes estimate = -130.90127626 Ry estimated scf accuracy < 0.01743485 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -130.89684404 Ry Harris-Foulkes estimate = -130.89761978 Ry estimated scf accuracy < 0.00189957 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.4 total cpu time spent up to now is 11.0 secs total energy = -130.89727988 Ry Harris-Foulkes estimate = -130.89722429 Ry estimated scf accuracy < 0.00010712 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 2.7 total cpu time spent up to now is 13.1 secs total energy = -130.89729854 Ry Harris-Foulkes estimate = -130.89729723 Ry estimated scf accuracy < 0.00000126 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -130.89729943 Ry Harris-Foulkes estimate = -130.89729924 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -48.8072 -48.8072 -20.8446 -20.8446 -20.6660 -20.6660 -20.6660 -20.6660 -9.2825 -9.2825 0.9700 0.9700 2.0498 2.0498 2.0498 2.0498 5.3534 5.3534 9.6560 9.6560 9.6560 9.6560 9.6879 9.6879 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 ( 4252 PWs) bands (ev): -48.8071 -48.8071 -20.8449 -20.8449 -20.6665 -20.6665 -20.6660 -20.6660 -9.2270 -9.2270 0.7247 0.7247 1.6629 1.6629 1.9888 1.9888 6.0003 6.0003 9.2388 9.2388 9.8319 9.8320 9.8578 9.8578 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 ( 4239 PWs) bands (ev): -48.8071 -48.8071 -20.8456 -20.8456 -20.6680 -20.6680 -20.6660 -20.6660 -9.0964 -9.0964 0.0355 0.0355 1.3046 1.3046 1.8601 1.8601 6.7492 6.7492 9.3900 9.3900 9.5708 9.5708 9.5993 9.5993 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 ( 4230 PWs) bands (ev): -48.8070 -48.8070 -20.8463 -20.8463 -20.6693 -20.6693 -20.6661 -20.6661 -8.9849 -8.9849 -0.4996 -0.4996 1.1632 1.1632 1.7642 1.7642 6.8133 6.8133 9.2079 9.2079 9.2321 9.2321 10.3075 10.3075 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 ( 4252 PWs) bands (ev): -48.8071 -48.8071 -20.8449 -20.8449 -20.6665 -20.6665 -20.6660 -20.6660 -9.2270 -9.2270 0.7247 0.7247 1.6629 1.6629 1.9888 1.9888 6.0003 6.0003 9.2388 9.2388 9.8319 9.8320 9.8577 9.8577 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 ( 4232 PWs) bands (ev): -48.8071 -48.8071 -20.8449 -20.8449 -20.6665 -20.6665 -20.6661 -20.6661 -9.2093 -9.2093 0.6874 0.6874 1.6011 1.6011 1.8747 1.8747 6.2231 6.2231 8.8486 8.8486 10.0443 10.0443 10.1134 10.1134 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 ( 4222 PWs) bands (ev): -48.8070 -48.8070 -20.8455 -20.8455 -20.6676 -20.6676 -20.6663 -20.6663 -9.1054 -9.1054 0.2204 0.2204 1.2515 1.2515 1.7224 1.7224 6.9985 6.9985 8.5921 8.5921 9.1894 9.1894 10.2445 10.2446 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 ( 4240 PWs) bands (ev): -48.8070 -48.8070 -20.8463 -20.8463 -20.6689 -20.6689 -20.6665 -20.6665 -8.9876 -8.9876 -0.3064 -0.3064 1.0297 1.0297 1.5804 1.5804 7.2592 7.2592 8.5894 8.5894 9.5860 9.5860 9.7939 9.7939 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 ( 4261 PWs) bands (ev): -48.8071 -48.8071 -20.8466 -20.8466 -20.6694 -20.6694 -20.6666 -20.6666 -8.9492 -8.9492 -0.4622 -0.4622 0.9423 0.9423 1.5576 1.5576 7.3287 7.3287 8.4938 8.4938 9.5133 9.5133 10.3843 10.3843 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 ( 4240 PWs) bands (ev): -48.8070 -48.8070 -20.8461 -20.8461 -20.6686 -20.6686 -20.6665 -20.6665 -9.0231 -9.0231 -0.1540 -0.1540 1.0294 1.0294 1.6709 1.6709 7.3746 7.3746 8.8746 8.8746 9.3492 9.3492 9.6260 9.6260 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 ( 4255 PWs) bands (ev): -48.8071 -48.8071 -20.8454 -20.8454 -20.6673 -20.6673 -20.6662 -20.6662 -9.1470 -9.1470 0.3772 0.3772 1.3375 1.3375 1.8473 1.8473 6.7600 6.7600 8.8905 8.8905 9.6004 9.6004 10.1397 10.1399 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 ( 4239 PWs) bands (ev): -48.8071 -48.8071 -20.8456 -20.8456 -20.6680 -20.6680 -20.6660 -20.6660 -9.0964 -9.0964 0.0355 0.0355 1.3046 1.3046 1.8601 1.8601 6.7492 6.7492 9.3900 9.3900 9.5708 9.5708 9.5993 9.5993 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 ( 4222 PWs) bands (ev): -48.8070 -48.8070 -20.8455 -20.8455 -20.6676 -20.6676 -20.6663 -20.6663 -9.1054 -9.1054 0.2204 0.2204 1.2515 1.2515 1.7224 1.7224 6.9985 6.9985 8.5921 8.5921 9.1894 9.1894 10.2445 10.2446 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 ( 4232 PWs) bands (ev): -48.8070 -48.8070 -20.8459 -20.8459 -20.6679 -20.6679 -20.6668 -20.6668 -9.0437 -9.0437 0.0863 0.0863 1.0801 1.0801 1.5290 1.5290 6.9690 6.9690 7.8638 7.8638 9.4619 9.4619 11.2216 11.2217 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 ( 4217 PWs) bands (ev): -48.8070 -48.8070 -20.8464 -20.8464 -20.6686 -20.6686 -20.6671 -20.6671 -8.9547 -8.9547 -0.1837 -0.1837 0.8544 0.8544 1.3431 1.3431 6.9215 6.9215 7.9045 7.9045 9.7276 9.7276 11.0943 11.0943 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 ( 4245 PWs) bands (ev): -48.8070 -48.8070 -20.8467 -20.8467 -20.6691 -20.6691 -20.6674 -20.6674 -8.9063 -8.9063 -0.2558 -0.2558 0.5660 0.5660 1.2863 1.2863 7.1623 7.1623 8.5653 8.5653 9.9057 9.9057 10.5225 10.5225 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 ( 4233 PWs) bands (ev): -48.8070 -48.8070 -20.8465 -20.8465 -20.6689 -20.6689 -20.6671 -20.6671 -8.9378 -8.9378 -0.2042 -0.2042 0.5816 0.5816 1.4325 1.4325 7.7260 7.7260 8.7096 8.7096 9.4022 9.4022 10.0583 10.0583 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 ( 4240 PWs) bands (ev): -48.8070 -48.8070 -20.8461 -20.8461 -20.6686 -20.6686 -20.6665 -20.6665 -9.0231 -9.0231 -0.1540 -0.1540 1.0295 1.0295 1.6709 1.6709 7.3746 7.3746 8.8746 8.8746 9.3492 9.3492 9.6260 9.6260 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 ( 4230 PWs) bands (ev): -48.8070 -48.8070 -20.8463 -20.8463 -20.6693 -20.6693 -20.6661 -20.6661 -8.9849 -8.9849 -0.4996 -0.4996 1.1632 1.1632 1.7642 1.7642 6.8133 6.8133 9.2079 9.2079 9.2321 9.2321 10.3075 10.3075 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 ( 4240 PWs) bands (ev): -48.8070 -48.8070 -20.8463 -20.8463 -20.6689 -20.6689 -20.6665 -20.6665 -8.9876 -8.9876 -0.3064 -0.3064 1.0297 1.0297 1.5804 1.5804 7.2592 7.2592 8.5894 8.5894 9.5860 9.5860 9.7939 9.7939 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 ( 4217 PWs) bands (ev): -48.8070 -48.8070 -20.8464 -20.8464 -20.6686 -20.6686 -20.6671 -20.6671 -8.9547 -8.9547 -0.1837 -0.1837 0.8544 0.8544 1.3431 1.3431 6.9215 6.9215 7.9045 7.9045 9.7276 9.7276 11.0943 11.0943 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 ( 4248 PWs) bands (ev): -48.8070 -48.8070 -20.8467 -20.8467 -20.6690 -20.6690 -20.6674 -20.6674 -8.9100 -8.9100 -0.3050 -0.3050 0.8120 0.8120 1.2873 1.2873 6.3208 6.3208 7.3350 7.3350 11.0944 11.0944 12.5981 12.5982 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 ( 4236 PWs) bands (ev): -48.8070 -48.8070 -20.8468 -20.8468 -20.6690 -20.6690 -20.6676 -20.6676 -8.8883 -8.8883 -0.2953 -0.2953 0.6705 0.6705 1.1858 1.1858 6.5085 6.5085 7.6640 7.6640 11.0463 11.0463 11.8173 11.8173 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 ( 4245 PWs) bands (ev): -48.8070 -48.8070 -20.8467 -20.8467 -20.6691 -20.6691 -20.6674 -20.6674 -8.9063 -8.9063 -0.2558 -0.2558 0.5660 0.5660 1.2863 1.2863 7.1623 7.1623 8.5653 8.5653 9.9057 9.9057 10.5225 10.5225 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 ( 4261 PWs) bands (ev): -48.8071 -48.8071 -20.8466 -20.8466 -20.6694 -20.6694 -20.6666 -20.6666 -8.9492 -8.9492 -0.4622 -0.4622 0.9423 0.9423 1.5576 1.5576 7.3287 7.3287 8.4938 8.4938 9.5133 9.5133 10.3843 10.3843 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 ( 4222 PWs) bands (ev): -48.8070 -48.8070 -20.8455 -20.8455 -20.6676 -20.6676 -20.6663 -20.6663 -9.1054 -9.1054 0.2204 0.2204 1.2515 1.2515 1.7224 1.7224 6.9985 6.9985 8.5921 8.5921 9.1894 9.1894 10.2445 10.2445 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 ( 4255 PWs) bands (ev): -48.8071 -48.8071 -20.8454 -20.8454 -20.6673 -20.6673 -20.6662 -20.6662 -9.1470 -9.1470 0.3772 0.3772 1.3375 1.3375 1.8473 1.8473 6.7600 6.7600 8.8905 8.8905 9.6004 9.6005 10.1398 10.1407 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 ( 4219 PWs) bands (ev): -48.8070 -48.8070 -20.8461 -20.8461 -20.6683 -20.6683 -20.6667 -20.6667 -9.0088 -9.0088 -0.0648 -0.0648 0.9385 0.9385 1.5076 1.5076 7.5822 7.5822 8.4227 8.4227 8.7120 8.7120 10.5740 10.5740 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 ( 4247 PWs) bands (ev): -48.8070 -48.8070 -20.8466 -20.8466 -20.6690 -20.6690 -20.6672 -20.6672 -8.9281 -8.9281 -0.2702 -0.2702 0.6929 0.6929 1.3246 1.3246 7.8189 7.8189 8.1834 8.1834 9.3988 9.3988 10.3426 10.3426 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 ( 4240 PWs) bands (ev): -48.8070 -48.8070 -20.8463 -20.8463 -20.6689 -20.6689 -20.6665 -20.6665 -8.9876 -8.9876 -0.3064 -0.3064 1.0297 1.0297 1.5804 1.5804 7.2592 7.2592 8.5894 8.5894 9.5860 9.5860 9.7939 9.7939 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 ( 4240 PWs) bands (ev): -48.8070 -48.8070 -20.8461 -20.8461 -20.6686 -20.6686 -20.6665 -20.6665 -9.0231 -9.0231 -0.1540 -0.1540 1.0294 1.0294 1.6709 1.6709 7.3746 7.3746 8.8746 8.8746 9.3492 9.3492 9.6260 9.6260 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 ( 4219 PWs) bands (ev): -48.8070 -48.8070 -20.8461 -20.8461 -20.6683 -20.6683 -20.6667 -20.6667 -9.0088 -9.0088 -0.0648 -0.0648 0.9385 0.9385 1.5076 1.5076 7.5822 7.5822 8.4227 8.4227 8.7120 8.7120 10.5740 10.5740 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 ( 4217 PWs) bands (ev): -48.8070 -48.8070 -20.8464 -20.8464 -20.6686 -20.6686 -20.6671 -20.6671 -8.9547 -8.9547 -0.1837 -0.1837 0.8544 0.8544 1.3431 1.3431 6.9215 6.9215 7.9045 7.9045 9.7276 9.7276 11.0943 11.0943 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 ( 4238 PWs) bands (ev): -48.8070 -48.8070 -20.8467 -20.8467 -20.6689 -20.6689 -20.6676 -20.6676 -8.9008 -8.9008 -0.2327 -0.2327 0.6790 0.6790 1.1187 1.1187 6.9817 6.9817 8.0339 8.0339 9.8914 9.8914 11.1790 11.1790 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 ( 4230 PWs) bands (ev): -48.8070 -48.8070 -20.8468 -20.8468 -20.6688 -20.6688 -20.6678 -20.6678 -8.8889 -8.8889 -0.1675 -0.1675 0.4925 0.4925 1.0739 1.0739 7.4243 7.4243 8.7276 8.7276 9.6619 9.6619 10.0477 10.0477 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 ( 4247 PWs) bands (ev): -48.8070 -48.8070 -20.8466 -20.8466 -20.6690 -20.6690 -20.6672 -20.6672 -8.9281 -8.9281 -0.2702 -0.2702 0.6929 0.6929 1.3246 1.3246 7.8189 7.8189 8.1834 8.1834 9.3988 9.3988 10.3426 10.3426 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 ( 4261 PWs) bands (ev): -48.8071 -48.8071 -20.8466 -20.8466 -20.6694 -20.6694 -20.6666 -20.6666 -8.9492 -8.9492 -0.4622 -0.4622 0.9423 0.9423 1.5576 1.5576 7.3287 7.3287 8.4938 8.4938 9.5133 9.5133 10.3843 10.3843 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 ( 4247 PWs) bands (ev): -48.8070 -48.8070 -20.8466 -20.8466 -20.6690 -20.6690 -20.6672 -20.6672 -8.9281 -8.9281 -0.2702 -0.2702 0.6929 0.6929 1.3246 1.3246 7.8189 7.8189 8.1834 8.1834 9.3988 9.3988 10.3426 10.3426 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 ( 4238 PWs) bands (ev): -48.8070 -48.8070 -20.8467 -20.8467 -20.6689 -20.6689 -20.6676 -20.6676 -8.9008 -8.9008 -0.2327 -0.2327 0.6790 0.6790 1.1187 1.1187 6.9817 6.9817 8.0339 8.0339 9.8914 9.8914 11.1790 11.1790 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 ( 4236 PWs) bands (ev): -48.8070 -48.8070 -20.8468 -20.8468 -20.6690 -20.6690 -20.6676 -20.6676 -8.8883 -8.8883 -0.2953 -0.2953 0.6705 0.6705 1.1858 1.1858 6.5085 6.5085 7.6640 7.6640 11.0463 11.0463 11.8173 11.8173 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 ( 4245 PWs) bands (ev): -48.8070 -48.8070 -20.8467 -20.8467 -20.6691 -20.6691 -20.6674 -20.6674 -8.9063 -8.9063 -0.2558 -0.2558 0.5660 0.5660 1.2863 1.2863 7.1623 7.1623 8.5653 8.5653 9.9057 9.9057 10.5225 10.5225 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 ( 4247 PWs) bands (ev): -48.8070 -48.8070 -20.8466 -20.8466 -20.6690 -20.6690 -20.6672 -20.6672 -8.9281 -8.9281 -0.2702 -0.2702 0.6929 0.6929 1.3246 1.3246 7.8189 7.8189 8.1834 8.1834 9.3988 9.3988 10.3426 10.3426 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 ( 4233 PWs) bands (ev): -48.8070 -48.8070 -20.8465 -20.8465 -20.6689 -20.6689 -20.6671 -20.6671 -8.9378 -8.9378 -0.2042 -0.2042 0.5816 0.5816 1.4325 1.4325 7.7260 7.7260 8.7096 8.7096 9.4022 9.4022 10.0583 10.0583 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 ( 4230 PWs) bands (ev): -48.8070 -48.8070 -20.8468 -20.8468 -20.6688 -20.6688 -20.6678 -20.6678 -8.8889 -8.8889 -0.1675 -0.1675 0.4925 0.4925 1.0739 1.0739 7.4243 7.4243 8.7276 8.7276 9.6619 9.6619 10.0477 10.0477 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 4.9429 ev ! total energy = -130.89729947 Ry Harris-Foulkes estimate = -130.89729947 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.34094675 Ry hartree contribution = 49.03884417 Ry xc contribution = -30.64185306 Ry ewald contribution = -59.95334383 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file NaI.save init_run : 1.11s CPU 1.19s WALL ( 1 calls) electrons : 14.51s CPU 14.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.59s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.08s CPU 12.39s WALL ( 7 calls) sum_band : 2.22s CPU 2.25s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.16s CPU 0.18s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 660 calls) cegterg : 11.56s CPU 11.83s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.33s WALL ( 308 calls) addusdens : 0.11s CPU 0.12s WALL ( 7 calls) Called by *egterg: h_psi : 9.00s CPU 9.20s WALL ( 1215 calls) s_psi : 0.16s CPU 0.16s WALL ( 1215 calls) g_psi : 0.02s CPU 0.02s WALL ( 863 calls) cdiaghg : 2.25s CPU 2.34s WALL ( 1127 calls) cegterg:over : 0.20s CPU 0.21s WALL ( 863 calls) cegterg:upda : 0.17s CPU 0.18s WALL ( 863 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 308 calls) cdiaghg:chol : 0.14s CPU 0.14s WALL ( 1127 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1127 calls) cdiaghg:para : 0.17s CPU 0.17s WALL ( 2254 calls) Called by h_psi: h_psi:vloc : 8.63s CPU 8.82s WALL ( 1215 calls) h_psi:vnl : 0.36s CPU 0.38s WALL ( 1215 calls) add_vuspsi : 0.20s CPU 0.19s WALL ( 1215 calls) General routines calbec : 0.20s CPU 0.24s WALL ( 1523 calls) fft : 0.05s CPU 0.05s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 9.78s CPU 9.90s WALL ( 94016 calls) interpolate : 0.02s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 3.12s CPU 3.26s WALL ( 94283 calls) PWSCF : 17.78s CPU 21.71s WALL This run was terminated on: 11:18:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=