Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:39:34 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 159 99 27 6655 3323 479 Max 162 100 28 6657 3344 482 Sum 5745 3593 989 239631 120057 17279 bravais-lattice index = 14 lattice parameter (alat) = 15.0762 a.u. unit-cell volume = 2515.7055 (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 = 50.0000 Ry charge density cutoff = 317.0000 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)= 15.076234 celldm(2)= 1.000000 celldm(3)= 0.734144 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 0.734144 ) 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 1.362131 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 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 0.3405327), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6810654), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3405327), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6810654), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3405327), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6810654), 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: 239631 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 120057 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.65 Mb ( 844, 206) NL pseudopotentials 3.01 Mb ( 422, 468) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.02 Mb ( 3223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.61 Mb ( 844, 824) Each subspace H/S matrix 0.65 Mb ( 206, 206) Each matrix 2.94 Mb ( 468, 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 171.86241, renormalised to 172.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 26.1 secs total energy = -1236.90965582 Ry Harris-Foulkes estimate = -1240.53060377 Ry estimated scf accuracy < 4.52170181 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 3.9 total cpu time spent up to now is 42.7 secs total energy = -1234.42244888 Ry Harris-Foulkes estimate = -1247.47105999 Ry estimated scf accuracy < 51.01810950 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 4.9 total cpu time spent up to now is 59.8 secs total energy = -1239.06620868 Ry Harris-Foulkes estimate = -1240.84639617 Ry estimated scf accuracy < 5.13717377 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs total energy = -1239.65968329 Ry Harris-Foulkes estimate = -1239.81769411 Ry estimated scf accuracy < 0.65417721 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 4.0 total cpu time spent up to now is 84.9 secs total energy = -1239.68180119 Ry Harris-Foulkes estimate = -1239.75983965 Ry estimated scf accuracy < 0.26801482 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.9 total cpu time spent up to now is 97.5 secs total energy = -1239.65488470 Ry Harris-Foulkes estimate = -1239.69247234 Ry estimated scf accuracy < 0.08448092 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 6.2 total cpu time spent up to now is 112.6 secs total energy = -1239.65839725 Ry Harris-Foulkes estimate = -1239.66264042 Ry estimated scf accuracy < 0.00863425 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 8.3 total cpu time spent up to now is 130.9 secs total energy = -1239.65959430 Ry Harris-Foulkes estimate = -1239.65968921 Ry estimated scf accuracy < 0.00015902 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-08, avg # of iterations = 3.6 total cpu time spent up to now is 148.6 secs total energy = -1239.65968392 Ry Harris-Foulkes estimate = -1239.65969310 Ry estimated scf accuracy < 0.00003038 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 160.2 secs total energy = -1239.65968127 Ry Harris-Foulkes estimate = -1239.65968729 Ry estimated scf accuracy < 0.00000992 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-09, avg # of iterations = 2.0 total cpu time spent up to now is 172.1 secs total energy = -1239.65968351 Ry Harris-Foulkes estimate = -1239.65968362 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 186.5 secs total energy = -1239.65968358 Ry Harris-Foulkes estimate = -1239.65968360 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.1 total cpu time spent up to now is 198.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14965 PWs) bands (ev): -20.9636 -20.9636 -20.9396 -20.9396 -20.7131 -20.7131 -20.6423 -20.6423 -20.6422 -20.6422 -20.6140 -20.6140 -19.4144 -19.4144 -19.4037 -19.4037 -18.7840 -18.7840 -18.7774 -18.7774 -18.7658 -18.7658 -18.7575 -18.7575 -18.7033 -18.7033 -18.6975 -18.6975 -18.6971 -18.6971 -18.6600 -18.6600 -18.6600 -18.6600 -18.6038 -18.6038 -15.8254 -15.8254 -15.7970 -15.7970 -5.7350 -5.7350 -5.6607 -5.6607 -5.5593 -5.5593 -5.5250 -5.5250 -5.4564 -5.4564 -5.3175 -5.3175 -4.8950 -4.8950 -4.8899 -4.8899 -4.8465 -4.8465 -4.8013 -4.8013 -4.7953 -4.7953 -4.7322 -4.7322 -4.7050 -4.7050 -4.6999 -4.6999 -4.5841 -4.5841 -4.4299 -4.4299 -4.4095 -4.4095 -4.3548 -4.3548 -2.7777 -2.7777 -2.7164 -2.7164 -2.7036 -2.7036 -2.6938 -2.6938 -2.5479 -2.5479 -2.3361 -2.3361 -1.9636 -1.9636 -1.9290 -1.9290 -1.8524 -1.8524 -1.8412 -1.8412 -1.7664 -1.7664 -1.7601 -1.7601 -1.3333 -1.3333 -1.3191 -1.3191 -1.2557 -1.2557 -1.1365 -1.1365 -1.0997 -1.0997 -1.0781 -1.0781 0.2584 0.2584 0.2863 0.2863 0.4022 0.4022 0.4280 0.4280 0.4640 0.4640 0.5117 0.5117 0.5338 0.5338 0.5470 0.5470 0.6709 0.6709 0.7157 0.7157 0.7804 0.7804 0.7840 0.7840 0.9195 0.9195 0.9821 0.9821 1.0028 1.0028 1.1204 1.1204 1.2184 1.2184 1.2403 1.2403 1.5295 1.5295 1.5776 1.5776 1.5992 1.5992 1.6131 1.6131 1.7050 1.7050 1.7210 1.7210 2.4051 2.4051 2.4434 2.4434 2.7014 2.7014 2.7174 2.7174 2.7574 2.7574 2.7721 2.7721 3.7190 3.7190 3.7892 3.7892 3.7902 3.7902 3.8365 3.8365 8.8528 8.8528 11.0766 11.0766 11.0809 11.0809 11.4623 11.4623 11.5870 11.5870 11.7063 11.7063 11.7410 11.7410 11.7573 11.7573 12.0307 12.0307 12.0514 12.0514 12.2138 12.2138 12.3339 12.3340 12.4519 12.4629 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 0.3405 ( 14993 PWs) bands (ev): -20.9570 -20.9570 -20.9384 -20.9384 -20.7059 -20.7059 -20.6382 -20.6382 -20.6381 -20.6381 -20.6099 -20.6099 -19.4408 -19.4408 -19.4067 -19.4067 -18.7932 -18.7932 -18.7862 -18.7862 -18.7744 -18.7744 -18.7466 -18.7466 -18.6995 -18.6995 -18.6966 -18.6966 -18.6941 -18.6941 -18.6621 -18.6621 -18.6618 -18.6618 -18.6010 -18.6010 -15.8314 -15.8314 -15.8029 -15.8029 -5.7036 -5.7036 -5.6545 -5.6545 -5.5493 -5.5493 -5.4845 -5.4845 -5.4340 -5.4340 -5.3198 -5.3198 -4.8825 -4.8825 -4.8595 -4.8595 -4.8342 -4.8342 -4.7759 -4.7759 -4.7585 -4.7585 -4.7035 -4.7035 -4.6837 -4.6837 -4.6225 -4.6225 -4.5390 -4.5390 -4.4516 -4.4516 -4.3824 -4.3824 -4.3718 -4.3718 -2.7515 -2.7515 -2.6865 -2.6865 -2.6820 -2.6820 -2.6737 -2.6737 -2.5495 -2.5495 -2.3799 -2.3799 -1.9955 -1.9955 -1.9339 -1.9339 -1.8953 -1.8953 -1.8828 -1.8828 -1.8462 -1.8462 -1.8293 -1.8293 -1.2677 -1.2677 -1.2515 -1.2515 -1.2348 -1.2348 -1.1428 -1.1428 -1.1419 -1.1419 -1.1354 -1.1354 0.3018 0.3018 0.3292 0.3292 0.3507 0.3507 0.4367 0.4367 0.4625 0.4625 0.4843 0.4843 0.5032 0.5032 0.5442 0.5442 0.5511 0.5511 0.6131 0.6131 0.7423 0.7423 0.7664 0.7664 0.9291 0.9291 0.9381 0.9381 0.9500 0.9500 1.1168 1.1168 1.1830 1.1830 1.2073 1.2073 1.5179 1.5179 1.5995 1.5995 1.6075 1.6075 1.6158 1.6158 1.6867 1.6867 1.7154 1.7154 2.4000 2.4000 2.4387 2.4387 2.5473 2.5473 2.5632 2.5632 2.7398 2.7398 2.7641 2.7641 3.7228 3.7228 3.7585 3.7585 3.7617 3.7617 3.8438 3.8438 9.3488 9.3488 11.3927 11.3927 11.4113 11.4113 11.4149 11.4149 11.5841 11.5841 11.6219 11.6219 11.6326 11.6326 11.6374 11.6374 12.0967 12.0967 12.1329 12.1329 12.3868 12.3868 12.7255 12.7255 12.7326 12.7326 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 0.0000-0.6811 ( 15008 PWs) bands (ev): -20.9505 -20.9505 -20.9372 -20.9372 -20.6981 -20.6981 -20.6340 -20.6340 -20.6340 -20.6340 -20.6056 -20.6056 -19.4765 -19.4765 -19.3987 -19.3987 -18.8030 -18.8030 -18.7955 -18.7955 -18.7899 -18.7899 -18.7292 -18.7292 -18.6976 -18.6976 -18.6917 -18.6917 -18.6860 -18.6860 -18.6678 -18.6678 -18.6677 -18.6677 -18.5981 -18.5981 -15.8374 -15.8374 -15.8087 -15.8087 -5.6742 -5.6742 -5.6456 -5.6456 -5.5387 -5.5387 -5.4450 -5.4450 -5.4128 -5.4128 -5.3244 -5.3244 -4.8750 -4.8750 -4.8565 -4.8565 -4.7997 -4.7997 -4.7733 -4.7733 -4.7131 -4.7131 -4.6746 -4.6746 -4.6054 -4.6054 -4.5317 -4.5317 -4.5157 -4.5157 -4.4776 -4.4776 -4.3892 -4.3892 -4.3453 -4.3453 -2.7284 -2.7284 -2.6955 -2.6955 -2.6909 -2.6909 -2.6732 -2.6732 -2.5500 -2.5500 -2.4323 -2.4323 -2.0278 -2.0278 -1.9507 -1.9507 -1.9225 -1.9225 -1.9186 -1.9186 -1.8047 -1.8047 -1.7695 -1.7695 -1.4241 -1.4241 -1.2585 -1.2585 -1.2515 -1.2515 -1.1530 -1.1530 -1.1446 -1.1446 -1.0733 -1.0733 0.2084 0.2084 0.2841 0.2841 0.3996 0.3996 0.4080 0.4080 0.4124 0.4124 0.4676 0.4676 0.5031 0.5031 0.5491 0.5491 0.5507 0.5507 0.5688 0.5688 0.7500 0.7500 0.7665 0.7665 0.8564 0.8564 0.8768 0.8768 0.9547 0.9547 1.1108 1.1108 1.1511 1.1511 1.1769 1.1769 1.4883 1.4883 1.5641 1.5641 1.5692 1.5692 1.6306 1.6306 1.7016 1.7016 1.7393 1.7393 2.3755 2.3755 2.4054 2.4054 2.4217 2.4217 2.4344 2.4344 2.7317 2.7317 2.7561 2.7561 3.7248 3.7248 3.7313 3.7313 3.7364 3.7364 3.8502 3.8502 10.3791 10.3791 10.6513 10.6513 11.3369 11.3369 11.4957 11.4957 11.4966 11.4966 11.6195 11.6195 12.1820 12.1820 12.2917 12.2917 12.3289 12.3289 12.3511 12.3511 12.4462 12.4462 12.4541 12.4541 12.8963 12.8963 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 ( 15034 PWs) bands (ev): -20.9562 -20.9562 -20.9442 -20.9442 -20.6984 -20.6984 -20.6637 -20.6637 -20.6341 -20.6341 -20.6193 -20.6193 -19.4134 -19.4134 -19.4080 -19.4080 -18.7741 -18.7741 -18.7662 -18.7662 -18.7630 -18.7630 -18.7587 -18.7587 -18.7338 -18.7338 -18.7156 -18.7156 -18.6600 -18.6600 -18.6600 -18.6600 -18.6531 -18.6531 -18.6172 -18.6172 -15.8183 -15.8183 -15.8041 -15.8041 -5.7265 -5.7265 -5.6923 -5.6923 -5.5393 -5.5393 -5.5096 -5.5096 -5.4270 -5.4270 -5.3511 -5.3511 -4.8983 -4.8983 -4.8889 -4.8889 -4.8650 -4.8650 -4.8348 -4.8348 -4.7846 -4.7846 -4.7491 -4.7491 -4.6871 -4.6871 -4.6488 -4.6488 -4.5515 -4.5515 -4.4732 -4.4732 -4.4241 -4.4241 -4.3944 -4.3944 -2.7128 -2.7128 -2.6949 -2.6949 -2.6934 -2.6934 -2.6701 -2.6701 -2.4993 -2.4993 -2.3921 -2.3921 -1.9606 -1.9606 -1.9498 -1.9498 -1.8946 -1.8946 -1.8742 -1.8742 -1.7829 -1.7829 -1.7780 -1.7780 -1.2722 -1.2722 -1.2430 -1.2430 -1.2043 -1.2043 -1.1502 -1.1502 -1.1214 -1.1214 -1.1033 -1.1033 0.3362 0.3362 0.3684 0.3684 0.4257 0.4257 0.4434 0.4434 0.4558 0.4558 0.4782 0.4782 0.4825 0.4825 0.5617 0.5617 0.5825 0.5825 0.5921 0.5921 0.6318 0.6318 0.6892 0.6892 0.9946 0.9946 1.0413 1.0413 1.0630 1.0630 1.0979 1.0979 1.1972 1.1972 1.2131 1.2131 1.5733 1.5733 1.6001 1.6001 1.6248 1.6248 1.6287 1.6287 1.7152 1.7152 1.7253 1.7253 2.4866 2.4866 2.5227 2.5227 2.6508 2.6508 2.6867 2.6867 2.7097 2.7097 2.7261 2.7261 3.7502 3.7502 3.7899 3.7899 3.7904 3.7904 3.8092 3.8092 9.3344 9.3344 10.4589 10.4589 11.2521 11.2521 11.3029 11.3029 11.5980 11.5980 11.7372 11.7372 11.7876 11.7876 11.9391 11.9391 11.9490 11.9490 11.9741 11.9741 12.1311 12.1311 12.1472 12.1472 12.3483 12.3483 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 0.3405 ( 15034 PWs) bands (ev): -20.9514 -20.9514 -20.9421 -20.9421 -20.6910 -20.6910 -20.6576 -20.6576 -20.6302 -20.6302 -20.6156 -20.6156 -19.4351 -19.4351 -19.4183 -19.4183 -18.7815 -18.7815 -18.7753 -18.7753 -18.7569 -18.7569 -18.7540 -18.7540 -18.7398 -18.7398 -18.7124 -18.7124 -18.6642 -18.6642 -18.6630 -18.6630 -18.6478 -18.6478 -18.6138 -18.6138 -15.8242 -15.8242 -15.8099 -15.8099 -5.6981 -5.6981 -5.6739 -5.6739 -5.5283 -5.5283 -5.4836 -5.4836 -5.4108 -5.4108 -5.3454 -5.3454 -4.8848 -4.8848 -4.8714 -4.8714 -4.8285 -4.8285 -4.7953 -4.7953 -4.7352 -4.7352 -4.7098 -4.7098 -4.6570 -4.6570 -4.6147 -4.6147 -4.5252 -4.5252 -4.4889 -4.4889 -4.4073 -4.4073 -4.3928 -4.3928 -2.7126 -2.7126 -2.6972 -2.6972 -2.6845 -2.6845 -2.6613 -2.6613 -2.5158 -2.5158 -2.4284 -2.4284 -1.9517 -1.9517 -1.9300 -1.9300 -1.9023 -1.9023 -1.8810 -1.8810 -1.8369 -1.8369 -1.8211 -1.8211 -1.2758 -1.2758 -1.2525 -1.2525 -1.2103 -1.2103 -1.1585 -1.1585 -1.1343 -1.1343 -1.1030 -1.1030 0.3432 0.3432 0.3520 0.3520 0.3925 0.3925 0.4259 0.4259 0.4441 0.4441 0.4506 0.4506 0.4732 0.4732 0.5133 0.5133 0.5184 0.5184 0.5334 0.5334 0.6302 0.6302 0.6528 0.6528 1.0066 1.0066 1.0088 1.0088 1.0319 1.0319 1.0986 1.0986 1.1503 1.1503 1.1701 1.1701 1.5668 1.5668 1.6019 1.6019 1.6177 1.6177 1.6303 1.6303 1.7137 1.7137 1.7281 1.7281 2.4757 2.4757 2.5159 2.5159 2.5505 2.5505 2.5571 2.5571 2.6548 2.6548 2.6797 2.6797 3.7549 3.7549 3.7584 3.7584 3.7640 3.7640 3.8210 3.8210 9.7743 9.7743 10.7149 10.7149 11.4897 11.4897 11.4931 11.4931 11.6820 11.6820 11.8175 11.8175 11.8194 11.8194 11.8899 11.8899 12.1382 12.1382 12.1960 12.1960 12.3028 12.3028 12.3722 12.3722 12.5296 12.5297 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 0.3333-0.6811 ( 15006 PWs) bands (ev): -20.9467 -20.9467 -20.9401 -20.9401 -20.6831 -20.6831 -20.6514 -20.6514 -20.6263 -20.6263 -20.6118 -20.6118 -19.4619 -19.4619 -19.4237 -19.4237 -18.7856 -18.7856 -18.7763 -18.7763 -18.7653 -18.7653 -18.7484 -18.7484 -18.7425 -18.7425 -18.7113 -18.7113 -18.6661 -18.6661 -18.6656 -18.6656 -18.6446 -18.6446 -18.6105 -18.6105 -15.8302 -15.8302 -15.8158 -15.8158 -5.6702 -5.6702 -5.6561 -5.6561 -5.5132 -5.5132 -5.4596 -5.4596 -5.3939 -5.3939 -5.3437 -5.3437 -4.8756 -4.8756 -4.8674 -4.8674 -4.7892 -4.7892 -4.7525 -4.7525 -4.7009 -4.7009 -4.6507 -4.6507 -4.6072 -4.6072 -4.5556 -4.5556 -4.5131 -4.5131 -4.5007 -4.5007 -4.4117 -4.4117 -4.3852 -4.3852 -2.7057 -2.7057 -2.6866 -2.6866 -2.6789 -2.6789 -2.6625 -2.6625 -2.5063 -2.5063 -2.4299 -2.4299 -1.9809 -1.9809 -1.9792 -1.9792 -1.9456 -1.9456 -1.9163 -1.9163 -1.8715 -1.8715 -1.8559 -1.8559 -1.2930 -1.2930 -1.1924 -1.1924 -1.1778 -1.1778 -1.1579 -1.1579 -1.1513 -1.1513 -1.1201 -1.1201 0.2666 0.2666 0.2982 0.2982 0.3910 0.3910 0.4196 0.4196 0.4208 0.4208 0.4336 0.4336 0.4472 0.4472 0.4742 0.4742 0.4886 0.4886 0.5141 0.5141 0.6312 0.6312 0.6492 0.6492 0.9602 0.9602 0.9884 0.9884 1.0215 1.0215 1.0967 1.0967 1.1075 1.1075 1.1294 1.1294 1.5454 1.5454 1.5718 1.5718 1.5951 1.5951 1.6320 1.6320 1.7371 1.7371 1.7541 1.7541 2.3890 2.3890 2.3985 2.3985 2.4830 2.4830 2.5102 2.5102 2.6451 2.6451 2.6720 2.6720 3.7298 3.7298 3.7325 3.7325 3.7691 3.7691 3.8317 3.8317 10.7259 10.7259 10.8577 10.8577 11.2133 11.2133 11.3028 11.3028 11.6671 11.6671 11.8022 11.8022 12.1354 12.1355 12.1483 12.1483 12.2570 12.2570 12.3725 12.3726 12.5835 12.5835 12.5965 12.5965 12.6102 12.6103 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 ( 15054 PWs) bands (ev): -20.9517 -20.9517 -20.9458 -20.9458 -20.6861 -20.6861 -20.6629 -20.6629 -20.6420 -20.6420 -20.6283 -20.6283 -19.4142 -19.4142 -19.4115 -19.4115 -18.7761 -18.7761 -18.7681 -18.7681 -18.7614 -18.7614 -18.7602 -18.7602 -18.7235 -18.7235 -18.6984 -18.6984 -18.6601 -18.6601 -18.6600 -18.6600 -18.6568 -18.6568 -18.6317 -18.6317 -15.8147 -15.8147 -15.8076 -15.8076 -5.7319 -5.7319 -5.7162 -5.7162 -5.5088 -5.5088 -5.4783 -5.4783 -5.4273 -5.4273 -5.3762 -5.3762 -4.9417 -4.9417 -4.9304 -4.9304 -4.8601 -4.8601 -4.8508 -4.8508 -4.7244 -4.7244 -4.7155 -4.7155 -4.6717 -4.6717 -4.6418 -4.6418 -4.5336 -4.5336 -4.4903 -4.4903 -4.4473 -4.4473 -4.4267 -4.4267 -2.7016 -2.7016 -2.6940 -2.6940 -2.6896 -2.6896 -2.6582 -2.6582 -2.5059 -2.5059 -2.4679 -2.4679 -1.8909 -1.8909 -1.8642 -1.8642 -1.8473 -1.8473 -1.8297 -1.8297 -1.7760 -1.7760 -1.7593 -1.7593 -1.3367 -1.3367 -1.2575 -1.2575 -1.1980 -1.1980 -1.1646 -1.1646 -1.1400 -1.1400 -1.1291 -1.1291 0.1920 0.1920 0.2901 0.2901 0.4239 0.4239 0.4304 0.4304 0.4397 0.4397 0.4469 0.4469 0.4729 0.4729 0.5272 0.5272 0.6024 0.6024 0.6501 0.6501 0.6797 0.6797 0.7765 0.7765 0.9901 0.9901 1.0296 1.0296 1.0563 1.0563 1.0869 1.0869 1.2083 1.2083 1.2347 1.2347 1.5850 1.5850 1.6053 1.6053 1.6327 1.6327 1.6399 1.6399 1.7234 1.7234 1.7307 1.7307 2.4292 2.4292 2.5104 2.5104 2.6609 2.6609 2.7104 2.7104 2.7152 2.7152 2.7534 2.7534 3.7606 3.7606 3.7895 3.7895 3.7919 3.7919 3.7927 3.7927 9.7423 9.7423 10.5178 10.5178 11.1046 11.1046 11.2942 11.2942 11.4812 11.4812 11.5308 11.5308 11.6228 11.6228 11.7775 11.7775 11.8187 11.8187 12.1212 12.1212 12.3285 12.3285 12.3607 12.3608 12.5320 12.5320 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 0.3405 ( 15009 PWs) bands (ev): -20.9481 -20.9481 -20.9435 -20.9435 -20.6781 -20.6781 -20.6545 -20.6545 -20.6393 -20.6393 -20.6247 -20.6247 -19.4336 -19.4336 -19.4253 -19.4253 -18.7841 -18.7841 -18.7736 -18.7736 -18.7645 -18.7645 -18.7548 -18.7548 -18.7237 -18.7237 -18.6954 -18.6954 -18.6634 -18.6634 -18.6619 -18.6619 -18.6534 -18.6534 -18.6279 -18.6279 -15.8206 -15.8206 -15.8134 -15.8134 -5.7006 -5.7006 -5.6883 -5.6883 -5.5005 -5.5005 -5.4594 -5.4594 -5.4182 -5.4182 -5.3686 -5.3686 -4.8984 -4.8984 -4.8872 -4.8872 -4.8312 -4.8312 -4.8150 -4.8150 -4.7031 -4.7031 -4.6833 -4.6833 -4.6475 -4.6475 -4.6047 -4.6047 -4.5276 -4.5276 -4.5044 -4.5044 -4.4358 -4.4358 -4.4173 -4.4173 -2.7020 -2.7020 -2.6825 -2.6825 -2.6754 -2.6754 -2.6670 -2.6670 -2.4897 -2.4897 -2.4456 -2.4456 -1.9291 -1.9291 -1.8866 -1.8866 -1.8737 -1.8737 -1.8447 -1.8447 -1.8375 -1.8375 -1.7992 -1.7992 -1.2803 -1.2803 -1.2624 -1.2624 -1.2285 -1.2285 -1.1773 -1.1773 -1.1579 -1.1579 -1.1336 -1.1336 0.2728 0.2728 0.3079 0.3079 0.3521 0.3521 0.3991 0.3991 0.4255 0.4255 0.4405 0.4405 0.4533 0.4533 0.4721 0.4721 0.5161 0.5161 0.5834 0.5834 0.6514 0.6514 0.7484 0.7484 0.9488 0.9488 1.0248 1.0248 1.0509 1.0509 1.0891 1.0891 1.1541 1.1541 1.1912 1.1912 1.6013 1.6013 1.6132 1.6132 1.6243 1.6243 1.6356 1.6356 1.7176 1.7176 1.7332 1.7332 2.4211 2.4211 2.4986 2.4986 2.5485 2.5485 2.5574 2.5574 2.6586 2.6586 2.7420 2.7420 3.7568 3.7568 3.7599 3.7599 3.7787 3.7787 3.8080 3.8080 10.1386 10.1386 10.8031 10.8031 11.2387 11.2387 11.6223 11.6223 11.6307 11.6307 11.7948 11.7948 11.8849 11.8849 11.9195 11.9195 11.9888 11.9888 12.1547 12.1547 12.1706 12.1706 12.1905 12.1905 12.5899 12.5899 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 0.3333-0.6811 ( 15016 PWs) bands (ev): -20.9445 -20.9445 -20.9412 -20.9412 -20.6699 -20.6699 -20.6460 -20.6460 -20.6366 -20.6366 -20.6209 -20.6209 -19.4557 -19.4557 -19.4368 -19.4368 -18.7928 -18.7928 -18.7743 -18.7743 -18.7679 -18.7679 -18.7522 -18.7522 -18.7248 -18.7248 -18.6877 -18.6877 -18.6677 -18.6677 -18.6659 -18.6659 -18.6513 -18.6513 -18.6246 -18.6246 -15.8265 -15.8265 -15.8193 -15.8193 -5.6703 -5.6703 -5.6633 -5.6633 -5.4842 -5.4842 -5.4348 -5.4348 -5.4148 -5.4148 -5.3674 -5.3674 -4.8781 -4.8781 -4.8744 -4.8744 -4.7772 -4.7772 -4.7545 -4.7545 -4.6762 -4.6762 -4.6331 -4.6331 -4.6140 -4.6140 -4.5609 -4.5609 -4.5305 -4.5305 -4.5213 -4.5213 -4.4338 -4.4338 -4.4064 -4.4064 -2.7057 -2.7057 -2.6891 -2.6891 -2.6788 -2.6788 -2.6703 -2.6703 -2.4582 -2.4582 -2.4219 -2.4219 -1.9682 -1.9682 -1.9335 -1.9335 -1.9018 -1.9018 -1.8773 -1.8773 -1.8445 -1.8445 -1.8019 -1.8019 -1.2860 -1.2860 -1.2788 -1.2788 -1.1964 -1.1964 -1.1856 -1.1856 -1.1811 -1.1811 -1.1706 -1.1706 0.2405 0.2405 0.2492 0.2492 0.3562 0.3562 0.3620 0.3620 0.4329 0.4329 0.4422 0.4422 0.4535 0.4535 0.4626 0.4626 0.4976 0.4976 0.5080 0.5080 0.6293 0.6293 0.7338 0.7338 0.8905 0.8905 0.9961 0.9961 1.0579 1.0579 1.0847 1.0847 1.1050 1.1050 1.1497 1.1497 1.5781 1.5781 1.5861 1.5861 1.6197 1.6197 1.6417 1.6417 1.7326 1.7326 1.7523 1.7523 2.3819 2.3819 2.3911 2.3911 2.4263 2.4263 2.5003 2.5003 2.6500 2.6500 2.7336 2.7336 3.7295 3.7295 3.7315 3.7315 3.7922 3.7922 3.8236 3.8236 11.0077 11.0077 11.0210 11.0210 11.2012 11.2012 11.3822 11.3822 11.7065 11.7065 11.9736 11.9736 12.0157 12.0157 12.2444 12.2444 12.2928 12.2928 12.3128 12.3128 12.4202 12.4202 12.5500 12.5500 12.5682 12.5682 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 3.3851 ev ! total energy = -1239.65968359 Ry Harris-Foulkes estimate = -1239.65968359 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -630.42862595 Ry hartree contribution = 420.57319427 Ry xc contribution = -333.88321147 Ry ewald contribution = -695.92104044 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Rb3NiF7.save init_run : 9.11s CPU 5.89s WALL ( 1 calls) electrons : 264.48s CPU 190.29s WALL ( 1 calls) Called by init_run: wfcinit : 6.74s CPU 4.42s WALL ( 1 calls) potinit : 0.34s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 202.42s CPU 157.36s WALL ( 13 calls) sum_band : 50.30s CPU 26.67s WALL ( 13 calls) v_of_rho : 0.56s CPU 0.29s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.54s CPU 0.27s WALL ( 14 calls) newd : 11.02s CPU 5.86s WALL ( 14 calls) mix_rho : 0.58s CPU 0.33s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.00s CPU 0.50s WALL ( 243 calls) cegterg : 191.14s CPU 151.45s WALL ( 117 calls) Called by sum_band: sum_band:bec : 4.82s CPU 2.45s WALL ( 117 calls) addusdens : 5.51s CPU 3.46s WALL ( 13 calls) Called by *egterg: h_psi : 116.92s CPU 76.78s WALL ( 601 calls) s_psi : 11.42s CPU 11.33s WALL ( 601 calls) g_psi : 0.20s CPU 0.21s WALL ( 475 calls) cdiaghg : 40.93s CPU 41.64s WALL ( 592 calls) cegterg:over : 8.58s CPU 8.58s WALL ( 475 calls) cegterg:upda : 7.08s CPU 7.10s WALL ( 475 calls) cegterg:last : 2.86s CPU 2.94s WALL ( 117 calls) cdiaghg:chol : 2.66s CPU 2.75s WALL ( 592 calls) cdiaghg:inve : 2.02s CPU 2.09s WALL ( 592 calls) cdiaghg:para : 3.89s CPU 3.95s WALL ( 1184 calls) Called by h_psi: h_psi:vloc : 89.54s CPU 54.20s WALL ( 601 calls) h_psi:vnl : 26.40s CPU 21.87s WALL ( 601 calls) add_vuspsi : 12.46s CPU 10.82s WALL ( 601 calls) General routines calbec : 25.33s CPU 16.82s WALL ( 718 calls) fft : 1.29s CPU 0.69s WALL ( 418 calls) ffts : 0.13s CPU 0.08s WALL ( 108 calls) fftw : 106.74s CPU 62.10s WALL ( 287864 calls) interpolate : 0.31s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 43.00s CPU 27.71s WALL ( 288390 calls) PWSCF : 4m40.20s CPU 3m25.14s WALL This run was terminated on: 19:42:59 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=