Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:44 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 31 25 7 708 497 81 Max 32 26 8 713 514 86 Sum 1147 925 271 25605 18197 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.1497 a.u. unit-cell volume = 382.7475 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 8.149716 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 25605 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18197 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 142, 36) NL pseudopotentials 0.09 Mb ( 71, 84) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 711) G-vector shells 0.00 Mb ( 229) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 142, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 84, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99649, renormalised to 28.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 10.7 secs total energy = -272.51458465 Ry Harris-Foulkes estimate = -273.26871864 Ry estimated scf accuracy < 0.87264913 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 5.9 total cpu time spent up to now is 17.8 secs total energy = -270.50621690 Ry Harris-Foulkes estimate = -277.78021667 Ry estimated scf accuracy < 49.67634665 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.7 total cpu time spent up to now is 23.8 secs total energy = -273.16970325 Ry Harris-Foulkes estimate = -273.20141007 Ry estimated scf accuracy < 0.10592832 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.8 total cpu time spent up to now is 27.5 secs total energy = -273.16492076 Ry Harris-Foulkes estimate = -273.17761629 Ry estimated scf accuracy < 0.03950066 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs total energy = -273.17289970 Ry Harris-Foulkes estimate = -273.17427307 Ry estimated scf accuracy < 0.00825967 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.7 total cpu time spent up to now is 35.4 secs total energy = -273.17268489 Ry Harris-Foulkes estimate = -273.17328244 Ry estimated scf accuracy < 0.00195636 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 4.0 total cpu time spent up to now is 40.2 secs total energy = -273.17302096 Ry Harris-Foulkes estimate = -273.17302624 Ry estimated scf accuracy < 0.00000875 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.9 total cpu time spent up to now is 45.9 secs total energy = -273.17302935 Ry Harris-Foulkes estimate = -273.17303021 Ry estimated scf accuracy < 0.00000306 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49.7 secs total energy = -273.17302974 Ry Harris-Foulkes estimate = -273.17302994 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 53.7 secs total energy = -273.17302985 Ry Harris-Foulkes estimate = -273.17302986 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.8 total cpu time spent up to now is 57.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -10.6611 -10.6611 -10.6611 -10.6611 -9.6531 -9.6531 -9.6262 -9.6262 -9.6262 -9.6262 1.5287 1.5287 8.4545 8.4545 8.6296 8.6296 8.6296 8.6296 8.9378 8.9378 8.9378 8.9378 9.6700 9.6700 9.6916 9.6916 9.6916 9.6916 13.1454 13.1454 13.1454 13.1454 13.9674 13.9674 17.7014 17.7015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2283 PWs) bands (ev): -10.6648 -10.6624 -10.6624 -10.6571 -9.6544 -9.6544 -9.6301 -9.6263 -9.6263 -9.6211 1.7788 1.7788 8.1765 8.1765 8.3715 8.3715 8.3980 8.4483 9.1279 9.2206 9.2206 9.2497 9.4093 9.4093 9.7565 9.7565 9.8073 9.8644 12.9134 12.9134 12.9139 12.9333 14.7740 14.7740 17.0835 17.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2271 PWs) bands (ev): -10.6654 -10.6653 -10.6653 -10.6559 -9.6571 -9.6571 -9.6297 -9.6268 -9.6268 -9.6185 2.4433 2.4433 7.3156 7.3156 8.1766 8.1766 8.2487 8.2885 9.1901 9.1901 9.1992 9.2924 9.3400 9.3400 10.2772 10.2772 10.3725 10.4064 12.6269 12.6269 12.6468 12.6735 14.6082 14.6082 15.6394 15.6394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2286 PWs) bands (ev): -10.6677 -10.6677 -10.6625 -10.6583 -9.6590 -9.6590 -9.6275 -9.6275 -9.6256 -9.6206 3.1646 3.1646 6.5148 6.5148 8.1305 8.1305 8.2186 8.2357 9.1549 9.1810 9.1810 9.1902 9.2843 9.2843 10.7798 10.7798 10.8369 10.8459 12.8221 12.8221 12.9017 12.9180 13.0207 13.0207 15.0189 15.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2283 PWs) bands (ev): -10.6648 -10.6624 -10.6624 -10.6571 -9.6544 -9.6544 -9.6301 -9.6263 -9.6263 -9.6211 1.7788 1.7788 8.1765 8.1765 8.3715 8.3715 8.3980 8.4483 9.1279 9.2206 9.2206 9.2497 9.4093 9.4093 9.7565 9.7565 9.8073 9.8644 12.9134 12.9134 12.9139 12.9333 14.7740 14.7740 17.0835 17.0835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2273 PWs) bands (ev): -10.6651 -10.6651 -10.6587 -10.6587 -9.6549 -9.6549 -9.6294 -9.6294 -9.6223 -9.6223 1.8622 1.8622 7.7407 7.7407 8.7026 8.7026 8.8044 8.8044 9.0144 9.0144 9.3019 9.3019 9.4730 9.4730 9.6147 9.6147 9.6591 9.6591 12.5140 12.5140 13.0928 13.0928 15.1347 15.1347 17.2195 17.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2283 PWs) bands (ev): -10.6672 -10.6664 -10.6624 -10.6561 -9.6574 -9.6570 -9.6311 -9.6284 -9.6239 -9.6189 2.3877 2.3920 7.2410 7.2434 8.4863 8.4908 8.6342 8.6569 9.1841 9.1842 9.2190 9.2513 9.3753 9.4396 9.8738 9.8858 10.0788 10.1412 11.9750 11.9900 12.9639 12.9691 15.0176 15.0655 16.1073 16.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2296 PWs) bands (ev): -10.6701 -10.6676 -10.6627 -10.6566 -9.6606 -9.6583 -9.6316 -9.6286 -9.6228 -9.6187 3.1034 3.1194 6.7578 6.7706 8.0994 8.1029 8.4454 8.4461 9.1427 9.1789 9.2160 9.2231 9.3262 9.3885 10.5235 10.5291 10.5907 10.6111 11.8565 11.8982 12.9874 12.9882 13.2203 13.2360 14.8786 14.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2296 PWs) bands (ev): -10.6718 -10.6682 -10.6595 -10.6590 -9.6617 -9.6585 -9.6311 -9.6296 -9.6215 -9.6194 3.3849 3.4104 6.5682 6.6023 8.0601 8.0763 8.2447 8.2620 9.1629 9.1971 9.2239 9.2394 9.3182 9.3322 10.4731 10.4734 10.9445 10.9581 12.1729 12.2251 12.5809 12.5839 13.0254 13.0612 14.6909 14.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2280 PWs) bands (ev): -10.6692 -10.6679 -10.6624 -10.6558 -9.6595 -9.6579 -9.6307 -9.6292 -9.6244 -9.6173 2.8666 2.8804 6.9818 7.0057 8.0819 8.1062 8.3989 8.4010 9.1243 9.1932 9.2272 9.2456 9.3733 9.3882 10.0347 10.0407 10.8792 10.9039 12.0347 12.0562 12.9947 12.9970 13.3992 13.4575 15.2350 15.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2271 PWs) bands (ev): -10.6666 -10.6643 -10.6634 -10.6556 -9.6562 -9.6562 -9.6311 -9.6266 -9.6262 -9.6186 2.1673 2.1711 7.6038 7.6158 8.1164 8.1402 8.7896 8.7957 9.1329 9.1332 9.2188 9.2688 9.3700 9.4081 9.6224 9.6587 10.2466 10.2872 12.3867 12.4044 12.9097 12.9350 15.4244 15.5762 15.7617 15.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2271 PWs) bands (ev): -10.6654 -10.6653 -10.6653 -10.6559 -9.6571 -9.6571 -9.6297 -9.6268 -9.6268 -9.6185 2.4433 2.4433 7.3156 7.3156 8.1766 8.1766 8.2487 8.2885 9.1901 9.1901 9.1992 9.2924 9.3400 9.3400 10.2772 10.2772 10.3725 10.4064 12.6269 12.6269 12.6468 12.6735 14.6082 14.6082 15.6394 15.6394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2283 PWs) bands (ev): -10.6672 -10.6664 -10.6624 -10.6561 -9.6574 -9.6570 -9.6311 -9.6284 -9.6239 -9.6189 2.3877 2.3920 7.2410 7.2434 8.4863 8.4908 8.6342 8.6569 9.1841 9.1842 9.2190 9.2513 9.3753 9.4396 9.8738 9.8858 10.0788 10.1412 11.9750 11.9900 12.9639 12.9691 15.0176 15.0655 16.1073 16.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2285 PWs) bands (ev): -10.6681 -10.6681 -10.6598 -10.6598 -9.6589 -9.6589 -9.6300 -9.6300 -9.6212 -9.6212 2.7395 2.7395 6.8659 6.8659 9.0192 9.0192 9.0768 9.0768 9.1866 9.1866 9.2783 9.2783 9.5471 9.5471 9.6272 9.6272 9.7586 9.7586 11.1457 11.1457 12.9573 12.9573 15.0178 15.0181 15.1370 15.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2289 PWs) bands (ev): -10.6701 -10.6688 -10.6634 -10.6579 -9.6620 -9.6595 -9.6331 -9.6286 -9.6207 -9.6205 3.2956 3.3131 6.7513 6.7525 8.4908 8.5065 8.9174 8.9455 9.1974 9.2036 9.2795 9.3074 9.4470 9.4636 10.0682 10.1059 10.2778 10.2898 10.7531 10.7861 12.8932 12.9073 13.3823 13.4012 14.1435 14.1581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2286 PWs) bands (ev): -10.6743 -10.6694 -10.6607 -10.6575 -9.6643 -9.6589 -9.6349 -9.6295 -9.6203 -9.6177 3.6237 3.6651 7.0398 7.0610 7.8460 7.8745 8.5508 8.5844 9.1183 9.1246 9.3206 9.3408 9.4155 9.4708 9.8692 9.9110 10.8905 10.9050 11.1117 11.1236 12.4132 12.4359 12.9525 13.0171 14.3200 14.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 0.7333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2297 PWs) bands (ev): -10.6740 -10.6693 -10.6593 -10.6573 -9.6632 -9.6586 -9.6333 -9.6307 -9.6216 -9.6162 3.4077 3.4442 7.0131 7.0760 7.9208 7.9407 8.2426 8.2639 9.1596 9.1743 9.3101 9.3964 9.4019 9.4460 9.7730 9.8661 11.3580 11.3772 11.6387 11.6714 11.8902 11.9095 13.2532 13.3123 14.3096 14.3635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2280 PWs) bands (ev): -10.6692 -10.6679 -10.6624 -10.6558 -9.6595 -9.6579 -9.6307 -9.6292 -9.6244 -9.6173 2.8666 2.8804 6.9818 7.0057 8.0819 8.1062 8.3989 8.4010 9.1243 9.1932 9.2272 9.2456 9.3733 9.3882 10.0347 10.0407 10.8792 10.9039 12.0347 12.0562 12.9947 12.9970 13.3992 13.4575 15.2350 15.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2286 PWs) bands (ev): -10.6677 -10.6677 -10.6625 -10.6583 -9.6590 -9.6590 -9.6275 -9.6275 -9.6256 -9.6206 3.1646 3.1646 6.5148 6.5148 8.1305 8.1305 8.2186 8.2357 9.1549 9.1810 9.1810 9.1902 9.2843 9.2843 10.7798 10.7798 10.8369 10.8459 12.8221 12.8221 12.9017 12.9180 13.0207 13.0207 15.0189 15.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 2296 PWs) bands (ev): -10.6701 -10.6676 -10.6627 -10.6566 -9.6606 -9.6583 -9.6316 -9.6286 -9.6228 -9.6187 3.1034 3.1194 6.7578 6.7706 8.0994 8.1029 8.4454 8.4461 9.1427 9.1789 9.2160 9.2231 9.3262 9.3885 10.5235 10.5291 10.5907 10.6111 11.8565 11.8982 12.9874 12.9882 13.2203 13.2360 14.8786 14.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2289 PWs) bands (ev): -10.6701 -10.6688 -10.6634 -10.6579 -9.6620 -9.6595 -9.6331 -9.6286 -9.6207 -9.6205 3.2956 3.3131 6.7513 6.7525 8.4908 8.5065 8.9174 8.9455 9.1974 9.2036 9.2795 9.3074 9.4470 9.4636 10.0682 10.1059 10.2778 10.2898 10.7531 10.7861 12.8932 12.9073 13.3823 13.4012 14.1435 14.1581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2301 PWs) bands (ev): -10.6683 -10.6683 -10.6635 -10.6635 -9.6618 -9.6618 -9.6303 -9.6303 -9.6219 -9.6219 3.6105 3.6105 6.7275 6.7275 8.7215 8.7215 9.1234 9.1234 9.1463 9.1463 9.2142 9.2142 9.4677 9.4677 10.1513 10.1513 10.2728 10.2728 10.4190 10.4190 12.8253 12.8253 13.2950 13.2950 13.3438 13.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2276 PWs) bands (ev): -10.6715 -10.6691 -10.6640 -10.6595 -9.6641 -9.6602 -9.6346 -9.6275 -9.6229 -9.6190 3.7411 3.7705 6.9677 6.9850 8.3501 8.4219 8.8578 8.8836 8.9669 9.0049 9.2521 9.3344 9.3791 9.4758 9.8058 9.8658 10.6577 10.6699 10.7436 10.7698 12.5534 12.5909 12.8680 12.9091 13.4206 13.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2286 PWs) bands (ev): -10.6743 -10.6694 -10.6607 -10.6575 -9.6643 -9.6589 -9.6349 -9.6295 -9.6203 -9.6177 3.6237 3.6651 7.0398 7.0610 7.8460 7.8745 8.5508 8.5844 9.1183 9.1246 9.3206 9.3408 9.4155 9.4708 9.8692 9.9110 10.8905 10.9050 11.1117 11.1236 12.4132 12.4359 12.9525 13.0171 14.3200 14.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 0.7333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2296 PWs) bands (ev): -10.6718 -10.6682 -10.6595 -10.6590 -9.6617 -9.6585 -9.6311 -9.6296 -9.6215 -9.6194 3.3849 3.4104 6.5682 6.6023 8.0601 8.0763 8.2447 8.2620 9.1629 9.1971 9.2239 9.2394 9.3182 9.3322 10.4731 10.4734 10.9445 10.9581 12.1729 12.2251 12.5809 12.5839 13.0254 13.0612 14.6909 14.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2283 PWs) bands (ev): -10.6672 -10.6664 -10.6624 -10.6561 -9.6574 -9.6570 -9.6311 -9.6284 -9.6239 -9.6189 2.3877 2.3920 7.2410 7.2434 8.4863 8.4908 8.6342 8.6569 9.1841 9.1842 9.2190 9.2513 9.3753 9.4396 9.8738 9.8858 10.0788 10.1412 11.9750 11.9900 12.9639 12.9691 15.0176 15.0655 16.1073 16.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 2271 PWs) bands (ev): -10.6666 -10.6643 -10.6634 -10.6556 -9.6562 -9.6562 -9.6311 -9.6266 -9.6262 -9.6186 2.1673 2.1711 7.6038 7.6158 8.1164 8.1402 8.7896 8.7957 9.1329 9.1332 9.2188 9.2688 9.3700 9.4081 9.6224 9.6587 10.2466 10.2872 12.3867 12.4044 12.9097 12.9350 15.4244 15.5762 15.7617 15.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2281 PWs) bands (ev): -10.6696 -10.6685 -10.6627 -10.6559 -9.6603 -9.6584 -9.6326 -9.6289 -9.6226 -9.6179 2.9453 2.9609 6.9198 6.9329 8.3052 8.3384 8.6566 8.6992 9.1655 9.2019 9.2394 9.3073 9.4354 9.4520 9.7733 9.7944 10.6686 10.7232 11.3620 11.4081 12.9919 13.0084 13.5474 13.5967 14.8784 14.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2285 PWs) bands (ev): -10.6737 -10.6689 -10.6615 -10.6563 -9.6633 -9.6588 -9.6347 -9.6290 -9.6206 -9.6176 3.4806 3.5169 6.9018 6.9377 7.9264 7.9908 8.4306 8.5229 9.1538 9.1768 9.2514 9.3309 9.3938 9.4723 10.0611 10.0915 10.6189 10.6563 11.5441 11.6001 12.4556 12.5248 13.0428 13.0704 14.2209 14.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2296 PWs) bands (ev): -10.6701 -10.6676 -10.6627 -10.6566 -9.6606 -9.6583 -9.6316 -9.6286 -9.6228 -9.6187 3.1034 3.1194 6.7578 6.7706 8.0994 8.1029 8.4454 8.4461 9.1427 9.1789 9.2160 9.2231 9.3262 9.3885 10.5235 10.5291 10.5907 10.6111 11.8565 11.8982 12.9874 12.9882 13.2203 13.2360 14.8786 14.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2280 PWs) bands (ev): -10.6692 -10.6679 -10.6624 -10.6558 -9.6595 -9.6579 -9.6307 -9.6292 -9.6244 -9.6173 2.8666 2.8804 6.9818 7.0057 8.0819 8.1062 8.3989 8.4010 9.1243 9.1932 9.2272 9.2456 9.3733 9.3882 10.0347 10.0407 10.8792 10.9039 12.0347 12.0562 12.9947 12.9970 13.3992 13.4575 15.2350 15.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2281 PWs) bands (ev): -10.6696 -10.6685 -10.6627 -10.6559 -9.6603 -9.6584 -9.6326 -9.6289 -9.6226 -9.6179 2.9453 2.9609 6.9198 6.9329 8.3052 8.3384 8.6566 8.6992 9.1655 9.2019 9.2394 9.3073 9.4354 9.4520 9.7733 9.7944 10.6686 10.7232 11.3620 11.4081 12.9919 13.0084 13.5474 13.5967 14.8784 14.8898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2289 PWs) bands (ev): -10.6701 -10.6688 -10.6634 -10.6579 -9.6620 -9.6595 -9.6331 -9.6286 -9.6207 -9.6205 3.2956 3.3131 6.7513 6.7525 8.4908 8.5065 8.9174 8.9455 9.1974 9.2036 9.2795 9.3074 9.4470 9.4636 10.0682 10.1059 10.2778 10.2898 10.7531 10.7861 12.8932 12.9073 13.3823 13.4012 14.1435 14.1581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2281 PWs) bands (ev): -10.6732 -10.6685 -10.6645 -10.6569 -9.6641 -9.6597 -9.6360 -9.6269 -9.6225 -9.6179 3.6479 3.6836 6.9716 6.9874 8.2688 8.3014 8.8209 8.8828 9.0708 9.1087 9.2633 9.3531 9.3900 9.4415 9.9323 9.9813 9.9878 10.0100 11.2200 11.2462 12.5886 12.6769 13.0551 13.0618 13.4303 13.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2287 PWs) bands (ev): -10.6756 -10.6688 -10.6633 -10.6555 -9.6652 -9.6593 -9.6373 -9.6275 -9.6217 -9.6163 3.7190 3.7680 7.3946 7.4977 7.6782 7.8260 8.5564 8.6381 8.9734 9.0148 9.3112 9.3352 9.4792 9.5805 9.6601 9.7125 10.1480 10.1773 11.6230 11.6445 12.3352 12.3977 12.9496 13.0083 13.6316 13.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2285 PWs) bands (ev): -10.6737 -10.6689 -10.6615 -10.6563 -9.6633 -9.6588 -9.6347 -9.6290 -9.6206 -9.6176 3.4806 3.5169 6.9018 6.9377 7.9264 7.9908 8.4306 8.5229 9.1538 9.1768 9.2514 9.3309 9.3938 9.4723 10.0611 10.0915 10.6189 10.6563 11.5441 11.6001 12.4556 12.5248 13.0428 13.0704 14.2210 14.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2296 PWs) bands (ev): -10.6718 -10.6682 -10.6595 -10.6590 -9.6617 -9.6585 -9.6311 -9.6296 -9.6215 -9.6194 3.3849 3.4104 6.5682 6.6023 8.0601 8.0763 8.2447 8.2620 9.1629 9.1971 9.2239 9.2394 9.3182 9.3322 10.4731 10.4734 10.9445 10.9581 12.1729 12.2251 12.5809 12.5839 13.0254 13.0612 14.6909 14.7159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2285 PWs) bands (ev): -10.6737 -10.6689 -10.6615 -10.6563 -9.6633 -9.6588 -9.6347 -9.6290 -9.6206 -9.6176 3.4806 3.5169 6.9018 6.9377 7.9264 7.9908 8.4306 8.5229 9.1538 9.1768 9.2514 9.3309 9.3938 9.4723 10.0611 10.0915 10.6189 10.6563 11.5441 11.6001 12.4556 12.5248 13.0428 13.0704 14.2210 14.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2281 PWs) bands (ev): -10.6732 -10.6685 -10.6645 -10.6569 -9.6641 -9.6597 -9.6360 -9.6269 -9.6225 -9.6179 3.6479 3.6836 6.9716 6.9874 8.2688 8.3014 8.8209 8.8828 9.0708 9.1087 9.2633 9.3531 9.3900 9.4415 9.9323 9.9813 9.9878 10.0100 11.2200 11.2462 12.5886 12.6769 13.0551 13.0618 13.4303 13.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2276 PWs) bands (ev): -10.6715 -10.6691 -10.6640 -10.6595 -9.6641 -9.6602 -9.6346 -9.6275 -9.6229 -9.6190 3.7411 3.7705 6.9677 6.9850 8.3501 8.4219 8.8578 8.8836 8.9669 9.0049 9.2521 9.3344 9.3791 9.4758 9.8058 9.8658 10.6577 10.6699 10.7436 10.7698 12.5534 12.5909 12.8680 12.9091 13.4206 13.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2286 PWs) bands (ev): -10.6743 -10.6694 -10.6607 -10.6575 -9.6643 -9.6589 -9.6349 -9.6295 -9.6203 -9.6177 3.6237 3.6651 7.0398 7.0610 7.8460 7.8745 8.5508 8.5844 9.1183 9.1246 9.3206 9.3408 9.4155 9.4708 9.8692 9.9110 10.8905 10.9050 11.1117 11.1236 12.4132 12.4359 12.9525 13.0171 14.3201 14.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 0.7333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2285 PWs) bands (ev): -10.6737 -10.6689 -10.6615 -10.6563 -9.6633 -9.6588 -9.6347 -9.6290 -9.6206 -9.6176 3.4806 3.5169 6.9018 6.9377 7.9264 7.9908 8.4306 8.5229 9.1538 9.1768 9.2514 9.3309 9.3938 9.4723 10.0611 10.0915 10.6189 10.6563 11.5441 11.6001 12.4556 12.5248 13.0428 13.0704 14.2210 14.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2297 PWs) bands (ev): -10.6740 -10.6693 -10.6593 -10.6573 -9.6632 -9.6586 -9.6333 -9.6307 -9.6216 -9.6162 3.4077 3.4442 7.0131 7.0760 7.9208 7.9407 8.2426 8.2639 9.1596 9.1743 9.3101 9.3964 9.4019 9.4460 9.7730 9.8661 11.3580 11.3772 11.6387 11.6714 11.8902 11.9095 13.2532 13.3123 14.3096 14.3635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2287 PWs) bands (ev): -10.6756 -10.6688 -10.6633 -10.6555 -9.6652 -9.6593 -9.6373 -9.6275 -9.6217 -9.6163 3.7190 3.7680 7.3946 7.4977 7.6782 7.8260 8.5564 8.6381 8.9734 9.0148 9.3112 9.3352 9.4792 9.5805 9.6601 9.7125 10.1480 10.1773 11.6230 11.6445 12.3352 12.3977 12.9496 13.0083 13.6316 13.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9188 ev ! total energy = -273.17302986 Ry Harris-Foulkes estimate = -273.17302986 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -81.31046073 Ry hartree contribution = 68.71577048 Ry xc contribution = -96.63007054 Ry ewald contribution = -163.94810757 Ry smearing contrib. (-TS) = -0.00016150 Ry convergence has been achieved in 11 iterations Writing output data file ZrNiSn.save init_run : 4.09s CPU 2.15s WALL ( 1 calls) electrons : 98.28s CPU 51.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 1.82s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.48s CPU 41.95s WALL ( 11 calls) sum_band : 16.17s CPU 8.44s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.07s CPU 0.04s WALL ( 12 calls) newd : 1.52s CPU 0.78s WALL ( 12 calls) mix_rho : 0.06s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.10s WALL ( 1012 calls) cegterg : 78.84s CPU 41.13s WALL ( 484 calls) Called by sum_band: sum_band:bec : 3.26s CPU 1.67s WALL ( 484 calls) addusdens : 0.48s CPU 0.25s WALL ( 11 calls) Called by *egterg: h_psi : 55.54s CPU 29.22s WALL ( 1984 calls) s_psi : 1.54s CPU 0.80s WALL ( 1984 calls) g_psi : 0.04s CPU 0.02s WALL ( 1456 calls) cdiaghg : 21.04s CPU 10.74s WALL ( 1940 calls) cegterg:over : 1.32s CPU 0.67s WALL ( 1456 calls) cegterg:upda : 0.97s CPU 0.48s WALL ( 1456 calls) cegterg:last : 0.33s CPU 0.22s WALL ( 484 calls) cdiaghg:chol : 1.07s CPU 0.56s WALL ( 1940 calls) cdiaghg:inve : 0.41s CPU 0.20s WALL ( 1940 calls) cdiaghg:para : 1.24s CPU 0.63s WALL ( 3880 calls) Called by h_psi: h_psi:vloc : 51.78s CPU 27.18s WALL ( 1984 calls) h_psi:vnl : 3.70s CPU 2.02s WALL ( 1984 calls) add_vuspsi : 2.24s CPU 1.20s WALL ( 1984 calls) General routines calbec : 2.01s CPU 1.10s WALL ( 2468 calls) fft : 0.23s CPU 0.11s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 60.38s CPU 31.72s WALL ( 220596 calls) interpolate : 0.10s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 25.40s CPU 13.30s WALL ( 221044 calls) PWSCF : 1m45.64s CPU 1m 0.00s WALL This run was terminated on: 4:25:44 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=