Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:33:11 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 174 174 46 7744 7744 1076 Max 175 175 47 7747 7747 1079 Sum 6277 6277 1685 278815 278815 38807 bravais-lattice index = 14 lattice parameter (alat) = 15.6980 a.u. unit-cell volume = 2883.4729 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.697954 celldm(2)= 1.000000 celldm(3)= 0.745395 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.745395 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.341570 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3353924), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6707849), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3353924), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6707849), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3353924), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6707849), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 278815 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.12 Mb ( 1948, 206) NL pseudopotentials 9.45 Mb ( 974, 636) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7746) G-vector shells 0.03 Mb ( 3520) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.49 Mb ( 1948, 824) Each subspace H/S matrix 0.65 Mb ( 206, 206) Each matrix 4.00 Mb ( 636, 2, 206) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 171.77037, renormalised to 172.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 total cpu time spent up to now is 49.5 secs total energy = -1118.25520798 Ry Harris-Foulkes estimate = -1122.28211058 Ry estimated scf accuracy < 4.98320987 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 3.1 total cpu time spent up to now is 81.2 secs total energy = -1115.58282528 Ry Harris-Foulkes estimate = -1129.13369617 Ry estimated scf accuracy < 51.99893787 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 4.0 total cpu time spent up to now is 112.4 secs total energy = -1120.53723711 Ry Harris-Foulkes estimate = -1122.38884635 Ry estimated scf accuracy < 4.99909806 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 2.0 total cpu time spent up to now is 136.2 secs total energy = -1121.14158010 Ry Harris-Foulkes estimate = -1121.35035643 Ry estimated scf accuracy < 0.84583208 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 4.2 total cpu time spent up to now is 162.5 secs total energy = -1121.20156905 Ry Harris-Foulkes estimate = -1121.28626633 Ry estimated scf accuracy < 0.31908149 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 3.9 total cpu time spent up to now is 187.4 secs total energy = -1121.16730230 Ry Harris-Foulkes estimate = -1121.21497588 Ry estimated scf accuracy < 0.10448929 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-05, avg # of iterations = 6.3 total cpu time spent up to now is 216.2 secs total energy = -1121.17396477 Ry Harris-Foulkes estimate = -1121.17848896 Ry estimated scf accuracy < 0.00862068 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 6.7 total cpu time spent up to now is 252.1 secs total energy = -1121.17598954 Ry Harris-Foulkes estimate = -1121.17605803 Ry estimated scf accuracy < 0.00021106 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 4.7 total cpu time spent up to now is 288.8 secs total energy = -1121.17608610 Ry Harris-Foulkes estimate = -1121.17611877 Ry estimated scf accuracy < 0.00008286 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 314.4 secs total energy = -1121.17610133 Ry Harris-Foulkes estimate = -1121.17610579 Ry estimated scf accuracy < 0.00000930 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 340.4 secs total energy = -1121.17610375 Ry Harris-Foulkes estimate = -1121.17610389 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 4.0 total cpu time spent up to now is 380.4 secs total energy = -1121.17610398 Ry Harris-Foulkes estimate = -1121.17610398 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-12, avg # of iterations = 3.1 total cpu time spent up to now is 411.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34837 PWs) bands (ev): -18.8228 -18.8228 -18.7595 -18.7595 -18.1304 -18.1304 -18.1243 -18.1243 -18.1061 -18.1061 -18.1009 -18.1009 -18.0576 -18.0576 -18.0523 -18.0523 -18.0182 -18.0182 -18.0055 -18.0055 -18.0055 -18.0055 -17.9662 -17.9662 -15.3793 -15.3793 -15.3345 -15.3345 -13.9150 -13.9150 -13.9007 -13.9007 -13.7259 -13.7259 -13.7259 -13.7259 -13.7034 -13.7034 -13.6830 -13.6830 -3.0833 -3.0833 -2.9738 -2.9738 -2.9692 -2.9692 -2.8790 -2.8790 -2.7923 -2.7923 -2.4665 -2.4665 -2.4645 -2.4645 -2.3101 -2.3101 -2.0460 -2.0460 -2.0433 -2.0433 -2.0056 -2.0056 -1.9397 -1.9397 -1.9108 -1.9108 -1.8654 -1.8654 -1.7637 -1.7637 -1.7188 -1.7188 -1.6438 -1.6438 -1.5427 -1.5427 -1.5117 -1.5117 -1.4579 -1.4579 -1.3995 -1.3995 -1.3975 -1.3975 -1.1261 -1.1261 -1.1143 -1.1143 -1.0020 -1.0020 -0.9769 -0.9769 -0.6350 -0.6350 -0.6331 -0.6331 -0.6082 -0.6082 -0.5132 -0.5132 -0.4380 -0.4380 -0.3884 -0.3884 -0.3825 -0.3825 -0.2323 -0.2323 -0.1407 -0.1407 0.0298 0.0298 1.0662 1.0662 1.0716 1.0716 1.0788 1.0788 1.0836 1.0836 1.1004 1.1004 1.1936 1.1936 1.2842 1.2842 1.2910 1.2910 1.3431 1.3431 1.3953 1.3953 1.5130 1.5130 1.5909 1.5909 1.6114 1.6114 1.6573 1.6573 1.6798 1.6798 1.7727 1.7727 1.7980 1.7980 1.8175 1.8175 2.2354 2.2354 2.2427 2.2427 2.2902 2.2902 2.3029 2.3029 2.4087 2.4087 2.4107 2.4107 2.8977 2.8977 2.9401 2.9401 3.3599 3.3599 3.3990 3.3990 3.4789 3.4789 3.4842 3.4842 4.3710 4.3710 4.3884 4.3884 4.3933 4.3933 4.4571 4.4571 9.7338 9.7338 10.2259 10.2259 10.2355 10.2355 10.9065 10.9065 11.0075 11.0075 11.1909 11.1909 11.2626 11.2626 11.3901 11.3901 11.3981 11.3981 11.6805 11.6805 11.7126 11.7126 11.7391 11.7391 11.7477 11.7477 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3354 ( 34861 PWs) bands (ev): -18.8139 -18.8139 -18.7546 -18.7546 -18.1253 -18.1253 -18.1200 -18.1200 -18.1182 -18.1182 -18.1081 -18.1081 -18.0562 -18.0562 -18.0508 -18.0508 -18.0154 -18.0154 -18.0118 -18.0118 -18.0118 -18.0118 -17.9637 -17.9637 -15.3708 -15.3708 -15.3259 -15.3259 -13.9291 -13.9291 -13.9143 -13.9143 -13.7309 -13.7309 -13.7309 -13.7309 -13.7037 -13.7037 -13.6875 -13.6875 -3.0135 -3.0135 -2.9556 -2.9556 -2.9050 -2.9050 -2.8229 -2.8229 -2.7612 -2.7612 -2.5924 -2.5924 -2.2889 -2.2889 -2.2801 -2.2801 -2.2234 -2.2234 -2.0967 -2.0967 -2.0145 -2.0145 -1.9253 -1.9253 -1.8107 -1.8107 -1.7271 -1.7271 -1.6809 -1.6809 -1.5897 -1.5897 -1.5127 -1.5127 -1.4293 -1.4293 -1.3794 -1.3794 -1.3477 -1.3477 -1.3177 -1.3177 -1.2915 -1.2915 -1.1837 -1.1837 -1.1263 -1.1263 -1.0118 -1.0118 -0.9497 -0.9497 -0.9202 -0.9202 -0.9159 -0.9159 -0.8272 -0.8272 -0.7241 -0.7241 -0.4694 -0.4694 -0.3921 -0.3921 -0.2406 -0.2406 -0.2099 -0.2099 -0.1354 -0.1354 -0.0618 -0.0618 1.0479 1.0479 1.0810 1.0810 1.1493 1.1493 1.1592 1.1592 1.1665 1.1665 1.2141 1.2141 1.2814 1.2814 1.3160 1.3160 1.3166 1.3166 1.3381 1.3381 1.3715 1.3715 1.4461 1.4461 1.6029 1.6029 1.6232 1.6232 1.6476 1.6476 1.7584 1.7584 1.7874 1.7874 1.8132 1.8132 2.2099 2.2099 2.2390 2.2390 2.2856 2.2856 2.2910 2.2910 2.3573 2.3573 2.3793 2.3793 2.8898 2.8898 2.9308 2.9308 3.1217 3.1217 3.1709 3.1709 3.4711 3.4711 3.4786 3.4786 4.3628 4.3628 4.3872 4.3872 4.3949 4.3949 4.4606 4.4606 10.1944 10.1944 10.6382 10.6382 10.6529 10.6529 11.0584 11.0584 11.0614 11.0614 11.1130 11.1130 11.1477 11.1477 11.1578 11.1578 11.2165 11.2165 11.5669 11.5669 11.6218 11.6218 11.7735 11.7735 11.8003 11.8004 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6708 ( 34802 PWs) bands (ev): -18.8048 -18.8048 -18.7497 -18.7497 -18.1331 -18.1331 -18.1216 -18.1216 -18.1132 -18.1132 -18.1123 -18.1123 -18.0543 -18.0543 -18.0486 -18.0486 -18.0191 -18.0191 -18.0191 -18.0191 -18.0129 -18.0129 -17.9615 -17.9615 -15.3621 -15.3621 -15.3171 -15.3171 -13.9433 -13.9433 -13.9282 -13.9282 -13.7358 -13.7358 -13.7358 -13.7358 -13.7038 -13.7038 -13.6921 -13.6921 -3.0438 -3.0438 -2.8246 -2.8246 -2.7871 -2.7871 -2.7787 -2.7787 -2.6913 -2.6913 -2.6876 -2.6876 -2.4218 -2.4218 -2.3555 -2.3555 -2.0117 -2.0117 -1.9504 -1.9504 -1.9359 -1.9359 -1.8332 -1.8332 -1.8100 -1.8100 -1.6408 -1.6408 -1.6196 -1.6196 -1.5802 -1.5802 -1.5021 -1.5021 -1.4066 -1.4066 -1.3368 -1.3368 -1.3325 -1.3325 -1.2984 -1.2984 -1.2803 -1.2803 -1.2420 -1.2420 -1.2394 -1.2394 -1.0604 -1.0604 -0.9587 -0.9587 -0.9103 -0.9103 -0.7665 -0.7665 -0.6290 -0.6290 -0.6174 -0.6174 -0.5853 -0.5853 -0.5824 -0.5824 -0.5234 -0.5234 -0.3583 -0.3583 -0.2283 -0.2283 -0.0850 -0.0850 0.9857 0.9857 1.0587 1.0587 1.0773 1.0773 1.1510 1.1510 1.2120 1.2120 1.2274 1.2274 1.2563 1.2563 1.2823 1.2823 1.3610 1.3610 1.3912 1.3912 1.4204 1.4204 1.4560 1.4560 1.5582 1.5582 1.5817 1.5817 1.6141 1.6141 1.7320 1.7320 1.7808 1.7808 1.8099 1.8099 2.1701 2.1701 2.2158 2.2158 2.2273 2.2273 2.2585 2.2585 2.3299 2.3299 2.3793 2.3793 2.8624 2.8624 2.9055 2.9055 2.9216 2.9216 2.9465 2.9465 3.4640 3.4640 3.4732 3.4732 4.3433 4.3433 4.3908 4.3908 4.4051 4.4051 4.4635 4.4635 10.7108 10.7108 10.9014 10.9014 10.9921 10.9921 10.9958 10.9958 11.0222 11.0222 11.1197 11.1197 11.4664 11.4664 11.7008 11.7008 11.7626 11.7626 11.7688 11.7688 11.7947 11.7947 11.8139 11.8139 11.9787 11.9791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 34853 PWs) bands (ev): -18.8076 -18.8076 -18.7760 -18.7760 -18.1194 -18.1194 -18.1134 -18.1134 -18.1049 -18.1049 -18.1016 -18.1016 -18.0769 -18.0769 -18.0689 -18.0689 -18.0055 -18.0055 -18.0055 -18.0055 -17.9962 -17.9962 -17.9738 -17.9738 -15.3683 -15.3683 -15.3459 -15.3459 -13.9109 -13.9109 -13.9038 -13.9038 -13.7203 -13.7203 -13.7159 -13.7159 -13.7083 -13.7083 -13.6937 -13.6937 -3.0304 -3.0304 -2.9955 -2.9955 -2.9625 -2.9625 -2.9225 -2.9225 -2.7370 -2.7370 -2.5887 -2.5887 -2.4006 -2.4006 -2.2952 -2.2952 -2.1366 -2.1366 -2.1001 -2.1001 -2.0375 -2.0375 -1.9615 -1.9615 -1.9423 -1.9423 -1.9027 -1.9027 -1.8217 -1.8217 -1.7550 -1.7550 -1.6064 -1.6064 -1.5387 -1.5387 -1.3870 -1.3870 -1.3317 -1.3317 -1.2747 -1.2747 -1.2217 -1.2217 -1.0643 -1.0643 -0.9755 -0.9755 -0.9574 -0.9574 -0.9185 -0.9185 -0.9015 -0.9015 -0.8119 -0.8119 -0.7315 -0.7315 -0.6010 -0.6010 -0.4243 -0.4243 -0.3282 -0.3282 -0.2477 -0.2477 -0.2366 -0.2366 -0.1148 -0.1148 0.0242 0.0242 1.0670 1.0670 1.0704 1.0704 1.0780 1.0780 1.1078 1.1078 1.1126 1.1126 1.1625 1.1625 1.1782 1.1782 1.2424 1.2424 1.2856 1.2856 1.3616 1.3616 1.4009 1.4009 1.5265 1.5265 1.6692 1.6692 1.6860 1.6860 1.7069 1.7069 1.7672 1.7672 1.7823 1.7823 1.7966 1.7966 2.2711 2.2711 2.2773 2.2773 2.3267 2.3267 2.3333 2.3333 2.4185 2.4185 2.4200 2.4200 3.0482 3.0482 3.0817 3.0817 3.3333 3.3333 3.3535 3.3535 3.3711 3.3711 3.3908 3.3908 4.3857 4.3857 4.3882 4.3882 4.4042 4.4042 4.4418 4.4418 10.2195 10.2195 10.4306 10.4306 10.4702 10.4702 10.8334 10.8334 11.0087 11.0087 11.0381 11.0381 11.1672 11.1672 11.2178 11.2178 11.2391 11.2391 11.4474 11.4474 11.5190 11.5190 11.6821 11.6821 11.9496 11.9496 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3354 ( 34837 PWs) bands (ev): -18.7996 -18.7996 -18.7700 -18.7700 -18.1175 -18.1175 -18.1164 -18.1164 -18.1091 -18.1091 -18.1064 -18.1064 -18.0753 -18.0753 -18.0672 -18.0672 -18.0119 -18.0119 -18.0118 -18.0118 -17.9937 -17.9937 -17.9713 -17.9713 -15.3598 -15.3598 -15.3374 -15.3374 -13.9249 -13.9249 -13.9175 -13.9175 -13.7239 -13.7239 -13.7203 -13.7203 -13.7101 -13.7101 -13.6984 -13.6984 -2.9993 -2.9993 -2.9374 -2.9374 -2.9307 -2.9307 -2.8688 -2.8688 -2.7152 -2.7152 -2.6248 -2.6248 -2.2888 -2.2888 -2.2583 -2.2583 -2.1761 -2.1761 -2.1123 -2.1123 -2.0127 -2.0127 -1.9284 -1.9284 -1.8161 -1.8161 -1.7767 -1.7767 -1.6887 -1.6887 -1.6348 -1.6348 -1.5810 -1.5810 -1.5095 -1.5095 -1.4459 -1.4459 -1.3694 -1.3694 -1.2874 -1.2874 -1.2480 -1.2480 -1.1354 -1.1354 -1.0658 -1.0658 -0.9914 -0.9914 -0.9356 -0.9356 -0.8488 -0.8488 -0.7556 -0.7556 -0.6573 -0.6573 -0.5855 -0.5855 -0.5098 -0.5098 -0.4714 -0.4714 -0.3380 -0.3380 -0.3167 -0.3167 -0.1318 -0.1318 -0.0799 -0.0799 1.0599 1.0599 1.0792 1.0792 1.0911 1.0911 1.1198 1.1198 1.1270 1.1270 1.1550 1.1550 1.1744 1.1744 1.2005 1.2005 1.3175 1.3175 1.3344 1.3344 1.3983 1.3983 1.4230 1.4230 1.6703 1.6703 1.6721 1.6721 1.6982 1.6982 1.7571 1.7571 1.7613 1.7613 1.7832 1.7832 2.2558 2.2558 2.2682 2.2682 2.2935 2.2935 2.3063 2.3063 2.3759 2.3759 2.3916 2.3916 3.0366 3.0366 3.0707 3.0707 3.1371 3.1371 3.1556 3.1556 3.3293 3.3293 3.3469 3.3469 4.3823 4.3823 4.3893 4.3893 4.4027 4.4027 4.4463 4.4463 10.4444 10.4444 10.7284 10.7284 10.8233 10.8233 10.8367 10.8367 11.0395 11.0395 11.1784 11.1784 11.2040 11.2040 11.3914 11.3914 11.4060 11.4060 11.6746 11.6746 11.8239 11.8239 11.8523 11.8523 12.1922 12.1922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6708 ( 34866 PWs) bands (ev): -18.7914 -18.7914 -18.7639 -18.7639 -18.1292 -18.1292 -18.1218 -18.1218 -18.1060 -18.1060 -18.1006 -18.1006 -18.0736 -18.0736 -18.0652 -18.0652 -18.0190 -18.0190 -18.0190 -18.0190 -17.9915 -17.9915 -17.9692 -17.9692 -15.3512 -15.3512 -15.3287 -15.3287 -13.9390 -13.9390 -13.9314 -13.9314 -13.7276 -13.7276 -13.7250 -13.7250 -13.7115 -13.7115 -13.7031 -13.7031 -2.9948 -2.9948 -2.8722 -2.8722 -2.8390 -2.8390 -2.8195 -2.8195 -2.6839 -2.6839 -2.6391 -2.6391 -2.3562 -2.3562 -2.3245 -2.3245 -2.0692 -2.0692 -2.0337 -2.0337 -1.9299 -1.9299 -1.8984 -1.8984 -1.7155 -1.7155 -1.6762 -1.6762 -1.6416 -1.6416 -1.6028 -1.6028 -1.5239 -1.5239 -1.4311 -1.4311 -1.3602 -1.3602 -1.2928 -1.2928 -1.2450 -1.2450 -1.1866 -1.1866 -1.1106 -1.1106 -1.0835 -1.0835 -1.0282 -1.0282 -1.0084 -1.0084 -0.8893 -0.8893 -0.8806 -0.8806 -0.8305 -0.8305 -0.8250 -0.8250 -0.5301 -0.5301 -0.4748 -0.4748 -0.3748 -0.3748 -0.3327 -0.3327 -0.2302 -0.2302 -0.0667 -0.0667 1.0070 1.0070 1.0810 1.0810 1.1073 1.1073 1.1335 1.1335 1.1590 1.1590 1.1910 1.1910 1.2042 1.2042 1.2107 1.2107 1.2349 1.2349 1.3295 1.3295 1.3531 1.3531 1.3676 1.3676 1.6343 1.6343 1.6626 1.6626 1.6772 1.6772 1.7349 1.7349 1.7465 1.7465 1.7735 1.7735 2.2317 2.2317 2.2390 2.2390 2.2582 2.2582 2.2780 2.2780 2.3660 2.3660 2.3878 2.3878 2.8932 2.8932 2.9268 2.9268 3.0352 3.0352 3.0618 3.0618 3.3208 3.3208 3.3396 3.3396 4.3846 4.3846 4.3959 4.3959 4.3979 4.3979 4.4495 4.4495 10.8950 10.8950 10.9953 10.9953 11.0661 11.0661 11.1331 11.1331 11.1742 11.1742 11.2978 11.2978 11.4546 11.4546 11.5175 11.5175 11.5510 11.5510 11.6006 11.6006 11.6647 11.6647 11.8534 11.8534 11.9871 11.9871 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 34840 PWs) bands (ev): -18.7993 -18.7993 -18.7834 -18.7834 -18.1291 -18.1291 -18.1178 -18.1178 -18.1037 -18.1037 -18.1029 -18.1029 -18.0722 -18.0722 -18.0552 -18.0552 -18.0055 -18.0055 -18.0055 -18.0055 -17.9945 -17.9945 -17.9812 -17.9812 -15.3626 -15.3626 -15.3514 -15.3514 -13.9086 -13.9086 -13.9051 -13.9051 -13.7318 -13.7318 -13.7241 -13.7241 -13.6957 -13.6957 -13.6868 -13.6868 -3.0856 -3.0856 -3.0770 -3.0770 -2.8532 -2.8532 -2.8389 -2.8389 -2.7358 -2.7358 -2.6428 -2.6428 -2.4232 -2.4232 -2.3735 -2.3735 -2.1483 -2.1483 -2.1250 -2.1250 -2.0194 -2.0194 -1.9431 -1.9431 -1.9216 -1.9216 -1.9028 -1.9028 -1.8183 -1.8183 -1.7234 -1.7234 -1.6810 -1.6810 -1.4800 -1.4800 -1.3481 -1.3481 -1.3211 -1.3211 -1.2344 -1.2344 -1.1979 -1.1979 -1.1288 -1.1288 -1.1117 -1.1117 -0.8933 -0.8933 -0.8230 -0.8230 -0.8092 -0.8092 -0.6991 -0.6991 -0.6564 -0.6564 -0.5243 -0.5243 -0.4389 -0.4389 -0.3946 -0.3946 -0.3349 -0.3349 -0.2237 -0.2237 -0.1518 -0.1518 -0.0502 -0.0502 0.9446 0.9446 1.0266 1.0266 1.0600 1.0600 1.0617 1.0617 1.1200 1.1200 1.1449 1.1449 1.1488 1.1488 1.1631 1.1631 1.2902 1.2902 1.3712 1.3712 1.4402 1.4402 1.5182 1.5182 1.6649 1.6649 1.6892 1.6892 1.7319 1.7319 1.7715 1.7715 1.7958 1.7958 1.8142 1.8142 2.2967 2.2967 2.3026 2.3026 2.3451 2.3451 2.3496 2.3496 2.4234 2.4234 2.4268 2.4268 2.9446 2.9446 3.0851 3.0851 3.3313 3.3313 3.3760 3.3760 3.3858 3.3858 3.4703 3.4703 4.3888 4.3888 4.3895 4.3895 4.4146 4.4146 4.4336 4.4336 10.4122 10.4122 10.5463 10.5463 10.6574 10.6574 10.8381 10.8381 10.8837 10.8837 10.9473 10.9473 11.1448 11.1448 11.3962 11.3962 11.4659 11.4659 11.5920 11.5920 11.6544 11.6544 11.8122 11.8122 11.8638 11.8640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3354 ( 34819 PWs) bands (ev): -18.7918 -18.7918 -18.7770 -18.7770 -18.1240 -18.1240 -18.1173 -18.1173 -18.1124 -18.1124 -18.1097 -18.1097 -18.0705 -18.0705 -18.0537 -18.0537 -18.0119 -18.0119 -18.0118 -18.0118 -17.9919 -17.9919 -17.9787 -17.9787 -15.3542 -15.3542 -15.3430 -15.3430 -13.9225 -13.9225 -13.9188 -13.9188 -13.7344 -13.7344 -13.7259 -13.7259 -13.7010 -13.7010 -13.6917 -13.6917 -2.9996 -2.9996 -2.9802 -2.9802 -2.8859 -2.8859 -2.8464 -2.8464 -2.7283 -2.7283 -2.6553 -2.6553 -2.2849 -2.2849 -2.2577 -2.2577 -2.1998 -2.1998 -2.1567 -2.1567 -2.0404 -2.0404 -1.9765 -1.9765 -1.8552 -1.8552 -1.8070 -1.8070 -1.7099 -1.7099 -1.6459 -1.6459 -1.5075 -1.5075 -1.4412 -1.4412 -1.3772 -1.3772 -1.2934 -1.2934 -1.1982 -1.1982 -1.1757 -1.1757 -1.0962 -1.0962 -1.0274 -1.0274 -0.9507 -0.9507 -0.9108 -0.9108 -0.8462 -0.8462 -0.8297 -0.8297 -0.7423 -0.7423 -0.6478 -0.6478 -0.5451 -0.5451 -0.4755 -0.4755 -0.3428 -0.3428 -0.2427 -0.2427 -0.1423 -0.1423 -0.1198 -0.1198 1.0488 1.0488 1.0697 1.0697 1.0849 1.0849 1.1014 1.1014 1.1160 1.1160 1.1321 1.1321 1.1431 1.1431 1.1544 1.1544 1.2344 1.2344 1.3042 1.3042 1.3635 1.3635 1.4112 1.4112 1.6522 1.6522 1.6944 1.6944 1.7287 1.7287 1.7536 1.7536 1.7735 1.7735 1.7987 1.7987 2.2914 2.2914 2.2993 2.2993 2.3140 2.3140 2.3176 2.3176 2.3948 2.3948 2.4040 2.4040 2.9324 2.9324 3.0714 3.0714 3.1384 3.1384 3.1546 3.1546 3.3247 3.3247 3.4636 3.4636 4.3866 4.3866 4.3929 4.3929 4.4183 4.4183 4.4403 4.4403 10.7119 10.7119 10.7902 10.7902 10.8221 10.8221 10.9281 10.9281 11.1218 11.1218 11.1611 11.1611 11.3476 11.3476 11.4446 11.4446 11.5431 11.5431 11.6542 11.6542 11.8320 11.8321 11.9649 11.9650 12.0355 12.0357 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6708 ( 34836 PWs) bands (ev): -18.7842 -18.7842 -18.7704 -18.7704 -18.1272 -18.1272 -18.1241 -18.1241 -18.1155 -18.1155 -18.1049 -18.1049 -18.0685 -18.0685 -18.0516 -18.0516 -18.0192 -18.0192 -18.0191 -18.0191 -17.9897 -17.9897 -17.9765 -17.9765 -15.3457 -15.3457 -15.3344 -15.3344 -13.9366 -13.9366 -13.9328 -13.9328 -13.7370 -13.7370 -13.7277 -13.7277 -13.7062 -13.7062 -13.6965 -13.6965 -2.9443 -2.9443 -2.8898 -2.8898 -2.8464 -2.8464 -2.8054 -2.8054 -2.7415 -2.7415 -2.6651 -2.6651 -2.3561 -2.3561 -2.3315 -2.3315 -2.0727 -2.0727 -2.0393 -2.0393 -1.9400 -1.9400 -1.8997 -1.8997 -1.6983 -1.6983 -1.6768 -1.6768 -1.6424 -1.6424 -1.5907 -1.5907 -1.4902 -1.4902 -1.4851 -1.4851 -1.3918 -1.3918 -1.3444 -1.3444 -1.3383 -1.3383 -1.1692 -1.1692 -1.1166 -1.1166 -1.0811 -1.0811 -0.9318 -0.9318 -0.8663 -0.8663 -0.8601 -0.8601 -0.7388 -0.7388 -0.7177 -0.7177 -0.6101 -0.6101 -0.5697 -0.5697 -0.5063 -0.5063 -0.4370 -0.4370 -0.4335 -0.4335 -0.3442 -0.3442 -0.1652 -0.1652 0.9878 0.9878 0.9970 0.9970 1.0960 1.0960 1.1180 1.1180 1.1328 1.1328 1.1549 1.1549 1.2000 1.2000 1.2230 1.2230 1.2561 1.2561 1.2774 1.2774 1.3074 1.3074 1.3556 1.3556 1.6092 1.6092 1.6781 1.6781 1.7225 1.7225 1.7304 1.7304 1.7529 1.7529 1.7841 1.7841 2.2567 2.2567 2.2595 2.2595 2.2932 2.2932 2.3060 2.3060 2.3845 2.3845 2.3959 2.3959 2.8891 2.8891 2.9137 2.9137 2.9327 2.9327 3.0671 3.0671 3.3165 3.3165 3.4569 3.4569 4.3928 4.3928 4.3988 4.3988 4.4172 4.4172 4.4459 4.4459 10.9771 10.9771 11.1099 11.1099 11.1686 11.1686 11.1991 11.1991 11.2816 11.2816 11.3539 11.3539 11.4891 11.4891 11.4932 11.4932 11.5411 11.5411 11.8099 11.8099 11.8428 11.8428 11.9487 11.9487 11.9979 11.9980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9666 ev ! total energy = -1121.17610399 Ry Harris-Foulkes estimate = -1121.17610399 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -669.40247291 Ry hartree contribution = 442.72529811 Ry xc contribution = -255.48929909 Ry ewald contribution = -639.00963009 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Cs3NiF7.save init_run : 13.61s CPU 9.44s WALL ( 1 calls) electrons : 543.83s CPU 400.16s WALL ( 1 calls) Called by init_run: wfcinit : 10.50s CPU 7.26s WALL ( 1 calls) potinit : 0.31s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 418.03s CPU 330.33s WALL ( 13 calls) sum_band : 106.52s CPU 55.12s WALL ( 13 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.34s CPU 0.17s WALL ( 14 calls) newd : 19.76s CPU 15.22s WALL ( 14 calls) mix_rho : 0.46s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 3.32s CPU 1.72s WALL ( 243 calls) cegterg : 364.74s CPU 302.81s WALL ( 117 calls) Called by sum_band: sum_band:bec : 2.12s CPU 1.12s WALL ( 117 calls) addusdens : 3.81s CPU 2.50s WALL ( 13 calls) Called by *egterg: h_psi : 231.55s CPU 167.77s WALL ( 634 calls) s_psi : 22.44s CPU 22.45s WALL ( 634 calls) g_psi : 0.70s CPU 0.74s WALL ( 508 calls) cdiaghg : 51.48s CPU 52.32s WALL ( 625 calls) cegterg:over : 22.00s CPU 22.01s WALL ( 508 calls) cegterg:upda : 20.88s CPU 21.72s WALL ( 508 calls) cegterg:last : 7.07s CPU 7.08s WALL ( 117 calls) cdiaghg:chol : 3.36s CPU 3.49s WALL ( 625 calls) cdiaghg:inve : 2.58s CPU 2.64s WALL ( 625 calls) cdiaghg:para : 4.94s CPU 5.04s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 172.24s CPU 108.72s WALL ( 634 calls) h_psi:vnl : 57.20s CPU 57.30s WALL ( 634 calls) add_vuspsi : 28.97s CPU 29.04s WALL ( 634 calls) General routines calbec : 59.30s CPU 44.05s WALL ( 751 calls) fft : 1.04s CPU 0.53s WALL ( 262 calls) fftw : 227.38s CPU 134.20s WALL ( 307048 calls) Parallel routines fft_scatter : 63.74s CPU 48.85s WALL ( 307310 calls) PWSCF : 9m27.62s CPU 7m 2.55s WALL This run was terminated on: 19:40:14 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=