Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 34 10 1189 588 96 Max 54 35 12 1192 602 98 Sum 1941 1225 373 42885 21475 3483 bravais-lattice index = 14 lattice parameter (alat) = 8.7867 a.u. unit-cell volume = 449.8880 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.786659 celldm(2)= 1.000000 celldm(3)= 0.663183 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 0.663183 ) 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 1.507880 ) 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.5000000 ) 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 ) ( 0.3315913 ) 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 ) ( 0.5000000 ) 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 ) ( 0.3315913 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3315913 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3315913 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3315913 ) 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 ) ( -0.5000000 ) 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 ) ( -0.3315913 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3315913 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3315913 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1884850), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3769701), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5654551), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7539402), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1884850), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3769701), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5654551), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7539402), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1884850), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3769701), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5654551), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7539402), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1884850), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3769701), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5654551), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7539402), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1884850), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3769701), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5654551), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7539402), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1884850), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3769701), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5654551), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7539402), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 42885 G-vectors FFT dimensions: ( 50, 50, 36) Smooth grid: 21475 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 156, 58) NL pseudopotentials 0.15 Mb ( 78, 124) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1192) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 156, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.99950, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6.2 secs total energy = -395.85697519 Ry Harris-Foulkes estimate = -396.06312967 Ry estimated scf accuracy < 0.34294558 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 2.2 total cpu time spent up to now is 8.8 secs total energy = -395.91826578 Ry Harris-Foulkes estimate = -396.03839374 Ry estimated scf accuracy < 0.22899769 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.1 secs total energy = -395.96448494 Ry Harris-Foulkes estimate = -395.98565175 Ry estimated scf accuracy < 0.04766765 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 2.3 total cpu time spent up to now is 13.3 secs total energy = -395.97518683 Ry Harris-Foulkes estimate = -395.97685491 Ry estimated scf accuracy < 0.00533633 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.8 total cpu time spent up to now is 15.7 secs total energy = -395.97607049 Ry Harris-Foulkes estimate = -395.97607805 Ry estimated scf accuracy < 0.00002391 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 4.7 total cpu time spent up to now is 19.3 secs total energy = -395.97610294 Ry Harris-Foulkes estimate = -395.97610433 Ry estimated scf accuracy < 0.00000605 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 21.1 secs total energy = -395.97610406 Ry Harris-Foulkes estimate = -395.97610383 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs total energy = -395.97610414 Ry Harris-Foulkes estimate = -395.97610415 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 2.1 total cpu time spent up to now is 25.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2657 PWs) bands (ev): -18.4024 -18.4024 -17.6166 -17.6166 -17.6128 -17.6128 -17.6010 -17.6010 -2.1571 -2.1571 -0.8064 -0.8064 -0.2869 -0.2869 0.1337 0.1337 0.1407 0.1407 0.2572 0.2572 0.2804 0.2804 0.4040 0.4040 1.5211 1.5211 1.9910 1.9910 2.0308 2.0308 2.3696 2.3696 4.6882 4.6882 4.7750 4.7750 4.8753 4.8753 4.9055 4.9055 4.9639 4.9639 5.4425 5.4425 5.7177 5.7177 6.5094 6.5094 6.5621 6.5621 7.0363 7.0363 8.9006 8.9006 14.6009 14.6009 14.6653 14.6653 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 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 0.1885 ( 2665 PWs) bands (ev): -18.3496 -18.3496 -17.6118 -17.6118 -17.6081 -17.6081 -17.6054 -17.6054 -2.0402 -2.0402 -0.7733 -0.7733 -0.1759 -0.1759 -0.0587 -0.0587 -0.0528 -0.0528 0.1890 0.1890 0.4862 0.4862 0.4925 0.4925 1.1628 1.1628 1.8705 1.8705 1.9070 1.9070 2.3063 2.3063 4.7254 4.7254 4.8570 4.8570 4.8995 4.8995 4.9578 4.9578 4.9819 4.9819 5.5444 5.5444 5.6733 5.6733 6.3923 6.3923 6.4458 6.4458 6.9359 6.9359 9.3867 9.3867 15.0337 15.0337 15.0986 15.0986 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 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 0.3770 ( 2677 PWs) bands (ev): -18.2070 -18.2070 -17.6305 -17.6305 -17.5995 -17.5995 -17.5970 -17.5970 -1.7248 -1.7248 -0.7102 -0.7102 -0.2502 -0.2502 -0.1829 -0.1829 -0.1755 -0.1755 0.1437 0.1437 0.4087 0.4087 0.6515 0.6515 0.6534 0.6534 1.5940 1.5940 1.6190 1.6190 2.0924 2.0924 4.8092 4.8092 4.9148 4.9148 5.0032 5.0032 5.0836 5.0836 5.0923 5.0923 5.5490 5.5490 5.7593 5.7593 6.1727 6.1727 6.2247 6.2247 6.6589 6.6589 10.6178 10.6178 15.8070 15.8071 16.1128 16.1140 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 0.9893 0.9893 0.6702 0.6702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5655 ( 2665 PWs) bands (ev): -18.0170 -18.0170 -17.7011 -17.7011 -17.5874 -17.5874 -17.5860 -17.5860 -1.3109 -1.3109 -0.7100 -0.7100 -0.5895 -0.5895 -0.2909 -0.2909 -0.1368 -0.1368 -0.1271 -0.1271 0.5432 0.5432 0.5524 0.5524 0.6237 0.6237 1.4053 1.4053 1.4139 1.4139 1.7020 1.7020 4.9195 4.9195 4.9841 4.9841 5.0868 5.0868 5.2018 5.2018 5.2300 5.2300 5.3803 5.3803 5.9378 5.9378 6.0247 6.0247 6.0671 6.0671 6.3274 6.3274 12.2053 12.2053 15.2884 15.2884 17.3718 17.3719 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7539 ( 2678 PWs) bands (ev): -17.8341 -17.8341 -17.8341 -17.8341 -17.5819 -17.5819 -17.5819 -17.5819 -0.9185 -0.9185 -0.9185 -0.9185 -0.6410 -0.6410 -0.6410 -0.6410 -0.0136 -0.0136 -0.0136 -0.0136 0.3583 0.3583 0.3583 0.3583 1.1774 1.1774 1.1774 1.1774 1.3744 1.3744 1.3744 1.3744 5.0390 5.0390 5.0390 5.0390 5.1312 5.1312 5.1312 5.1312 5.3058 5.3058 5.3058 5.3058 5.9859 5.9859 5.9859 5.9859 6.1007 6.1007 6.1007 6.1007 13.8732 13.8732 13.8732 13.8732 17.5098 17.5098 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2694 PWs) bands (ev): -18.3407 -18.3407 -17.7456 -17.7456 -17.6039 -17.6039 -17.5510 -17.5510 -1.9799 -1.9799 -0.8511 -0.8511 -0.1957 -0.1957 0.1122 0.1122 0.1285 0.1285 0.2142 0.2142 0.3221 0.3221 0.5162 0.5162 1.3994 1.3994 1.6366 1.6366 1.9238 1.9238 2.2764 2.2764 4.7923 4.7923 4.8216 4.8216 4.9261 4.9261 4.9519 4.9519 5.0522 5.0522 5.5677 5.5677 5.6528 5.6528 6.4731 6.4731 6.5194 6.5194 6.9036 6.9036 9.4097 9.4097 13.6984 13.6984 14.8905 14.8905 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 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 0.2000 0.1885 ( 2698 PWs) bands (ev): -18.2911 -18.2911 -17.7332 -17.7332 -17.6008 -17.6008 -17.5570 -17.5570 -1.8716 -1.8716 -0.8082 -0.8082 -0.2181 -0.2181 -0.0535 -0.0535 0.1022 0.1022 0.1944 0.1944 0.3983 0.3983 0.5679 0.5679 0.9503 0.9503 1.7055 1.7055 1.8414 1.8414 2.2271 2.2271 4.8133 4.8133 4.8958 4.8958 4.9246 4.9246 4.9824 4.9824 5.0796 5.0796 5.6054 5.6054 5.6676 5.6676 6.3133 6.3133 6.3981 6.3981 6.8772 6.8772 9.8516 9.8516 14.0375 14.0375 15.3083 15.3083 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3770 ( 2672 PWs) bands (ev): -18.1577 -18.1577 -17.7073 -17.7073 -17.5944 -17.5944 -17.5785 -17.5785 -1.5879 -1.5879 -0.7172 -0.7172 -0.3857 -0.3857 -0.1696 -0.1696 -0.1453 -0.1453 0.1357 0.1357 0.3800 0.3800 0.5915 0.5915 0.6378 0.6378 1.5741 1.5741 1.6404 1.6404 2.0717 2.0717 4.8358 4.8358 4.9145 4.9145 5.0229 5.0229 5.0703 5.0703 5.1712 5.1712 5.5090 5.5090 5.8141 5.8141 6.0094 6.0094 6.2384 6.2384 6.7658 6.7658 10.9781 10.9781 14.8266 14.8266 16.3481 16.3481 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 0.4254 0.4254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5655 ( 2678 PWs) bands (ev): -17.9821 -17.9821 -17.7142 -17.7142 -17.6041 -17.6041 -17.5918 -17.5918 -1.2491 -1.2491 -0.6920 -0.6920 -0.6795 -0.6795 -0.4968 -0.4968 -0.1326 -0.1326 -0.0702 -0.0702 0.4254 0.4254 0.5227 0.5227 0.8493 0.8493 1.3853 1.3853 1.4699 1.4699 1.7874 1.7874 4.8740 4.8740 4.9611 4.9611 5.0643 5.0643 5.1316 5.1316 5.2809 5.2809 5.4112 5.4112 5.7714 5.7714 5.7970 5.7970 6.3056 6.3056 6.6076 6.6076 12.4569 12.4569 15.3123 15.3123 16.1392 16.1392 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.7539 ( 2688 PWs) bands (ev): -17.8178 -17.8178 -17.8163 -17.8163 -17.5988 -17.5988 -17.5984 -17.5984 -0.9694 -0.9694 -0.9658 -0.9658 -0.6995 -0.6995 -0.6958 -0.6958 0.0246 0.0246 0.0345 0.0345 0.3007 0.3007 0.3177 0.3177 1.2531 1.2531 1.2650 1.2650 1.4481 1.4481 1.4526 1.4526 4.9632 4.9632 4.9735 4.9735 5.0443 5.0443 5.1059 5.1059 5.3211 5.3211 5.3982 5.3982 5.7100 5.7100 5.7327 5.7327 6.4428 6.4428 6.4684 6.4684 14.0395 14.0395 14.0475 14.0475 16.7476 16.7535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2690 PWs) bands (ev): -18.1736 -18.1736 -17.9523 -17.9523 -17.5772 -17.5772 -17.5513 -17.5513 -1.5404 -1.5404 -1.0860 -1.0860 0.0624 0.0624 0.0976 0.0976 0.1086 0.1086 0.1706 0.1706 0.4325 0.4325 0.7800 0.7800 0.9035 0.9035 1.1108 1.1108 1.8732 1.8732 2.0479 2.0479 4.8971 4.8971 4.9084 4.9084 5.0039 5.0039 5.0233 5.0233 5.2466 5.2466 5.4674 5.4674 5.9931 5.9931 6.4133 6.4133 6.4403 6.4403 6.5217 6.5217 10.6623 10.6623 12.2010 12.2010 15.5307 15.5307 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 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 0.4000 0.1885 ( 2690 PWs) bands (ev): -18.1332 -18.1332 -17.9253 -17.9253 -17.5783 -17.5783 -17.5565 -17.5565 -1.4485 -1.4485 -1.0153 -1.0153 -0.1258 -0.1258 -0.0284 -0.0284 0.0831 0.0831 0.2001 0.2001 0.4512 0.4512 0.5777 0.5777 0.7609 0.7609 1.2557 1.2557 1.8634 1.8634 2.0396 2.0396 4.9190 4.9190 4.9473 4.9473 5.0260 5.0260 5.0356 5.0356 5.2499 5.2499 5.4465 5.4465 5.9702 5.9702 6.1651 6.1651 6.3845 6.3845 6.6299 6.6299 11.0310 11.0310 12.5297 12.5297 15.8984 15.8984 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 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3770 ( 2687 PWs) bands (ev): -18.0262 -18.0262 -17.8568 -17.8568 -17.5850 -17.5850 -17.5764 -17.5764 -1.2254 -1.2254 -0.8446 -0.8446 -0.4755 -0.4755 -0.3202 -0.3202 -0.0687 -0.0687 -0.0519 -0.0519 0.4027 0.4027 0.4149 0.4149 0.9344 0.9344 1.3624 1.3624 1.7785 1.7785 1.9568 1.9568 4.8783 4.8783 4.9504 4.9504 5.0589 5.0589 5.0955 5.0955 5.2846 5.2846 5.4171 5.4171 5.7963 5.7963 5.8198 5.8198 6.4635 6.4635 6.7256 6.7256 11.9708 11.9708 13.3525 13.3525 16.6384 16.6385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5655 ( 2686 PWs) bands (ev): -17.8908 -17.8908 -17.7823 -17.7823 -17.6157 -17.6157 -17.6047 -17.6047 -1.0868 -1.0868 -0.8529 -0.8529 -0.7415 -0.7415 -0.6691 -0.6691 -0.0853 -0.0853 0.0610 0.0610 0.2174 0.2174 0.3673 0.3673 1.1652 1.1652 1.3221 1.3221 1.6623 1.6623 1.8382 1.8382 4.8040 4.8040 4.8805 4.8805 5.0515 5.0515 5.1134 5.1134 5.3356 5.3356 5.4247 5.4247 5.5985 5.5985 5.6433 5.6433 6.6372 6.6372 6.7816 6.7816 13.2158 13.2158 14.3941 14.3941 16.0001 16.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.7539 ( 2696 PWs) bands (ev): -17.7830 -17.7830 -17.7803 -17.7803 -17.6335 -17.6335 -17.6334 -17.6334 -1.1140 -1.1140 -1.1108 -1.1108 -0.6426 -0.6426 -0.6377 -0.6377 -0.0146 -0.0146 -0.0063 -0.0063 0.2636 0.2636 0.2930 0.2930 1.2438 1.2438 1.2511 1.2511 1.6998 1.6998 1.7148 1.7148 4.7924 4.7924 4.8157 4.8157 5.0392 5.0392 5.1003 5.1003 5.3531 5.3531 5.4360 5.4360 5.5566 5.5566 5.5861 5.5861 6.7457 6.7457 6.7695 6.7695 14.5783 14.5783 14.5913 14.5913 15.5588 15.5731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2690 PWs) bands (ev): -18.2845 -18.2845 -17.7863 -17.7863 -17.6309 -17.6309 -17.5462 -17.5462 -1.8626 -1.8626 -0.9304 -0.9304 -0.1219 -0.1219 0.1008 0.1008 0.1228 0.1228 0.1538 0.1538 0.4896 0.4896 0.6035 0.6035 1.3106 1.3106 1.4452 1.4452 1.8341 1.8341 2.1845 2.1845 4.7346 4.7346 4.8736 4.8736 4.9272 4.9272 5.0080 5.0080 5.1278 5.1278 5.5976 5.5976 5.6513 5.6513 6.4259 6.4259 6.5354 6.5354 6.7598 6.7598 9.8921 9.8921 13.6979 13.6979 14.2933 14.2933 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 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 = 0.2000 0.2000 0.1885 ( 2692 PWs) bands (ev): -18.2380 -18.2380 -17.7716 -17.7716 -17.6257 -17.6257 -17.5523 -17.5523 -1.7695 -1.7695 -0.8810 -0.8810 -0.2568 -0.2568 -0.0233 -0.0233 0.1072 0.1072 0.2667 0.2667 0.4830 0.4830 0.5867 0.5867 0.8762 0.8762 1.6190 1.6190 1.7627 1.7627 2.1371 2.1371 4.7809 4.7809 4.8877 4.8877 4.9689 4.9689 5.0366 5.0366 5.1423 5.1423 5.5620 5.5620 5.7342 5.7342 6.2313 6.2313 6.4232 6.4232 6.7837 6.7837 10.2910 10.2910 13.9967 13.9967 14.6466 14.6466 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 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3770 ( 2694 PWs) bands (ev): -18.1137 -18.1137 -17.7392 -17.7392 -17.6130 -17.6130 -17.5747 -17.5747 -1.5406 -1.5406 -0.7849 -0.7849 -0.3898 -0.3898 -0.2550 -0.2550 -0.1733 -0.1733 0.1118 0.1118 0.5516 0.5516 0.5759 0.5759 0.6866 0.6866 1.5636 1.5636 1.6161 1.6161 2.0396 2.0396 4.8252 4.8252 4.9160 4.9160 5.0445 5.0445 5.0984 5.0984 5.1975 5.1975 5.4753 5.4753 5.7725 5.7725 6.0532 6.0532 6.2068 6.2068 6.7673 6.7673 11.3183 11.3183 14.6936 14.6936 15.5139 15.5139 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 0.8834 0.8834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5655 ( 2678 PWs) bands (ev): -17.9523 -17.9523 -17.7280 -17.7280 -17.6111 -17.6111 -17.6003 -17.6003 -1.3317 -1.3317 -0.8054 -0.8054 -0.6036 -0.6036 -0.4439 -0.4439 -0.3922 -0.3922 0.0575 0.0575 0.4420 0.4420 0.5116 0.5116 0.9824 0.9824 1.4566 1.4566 1.4799 1.4799 1.8411 1.8411 4.8337 4.8337 4.9801 4.9801 5.0751 5.0751 5.1487 5.1487 5.2053 5.2053 5.4373 5.4373 5.6009 5.6009 6.0300 6.0300 6.1685 6.1685 6.7293 6.7293 12.6866 12.6866 15.2493 15.2493 16.1803 16.1803 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.7539 ( 2678 PWs) bands (ev): -17.8188 -17.8188 -17.7904 -17.7904 -17.6253 -17.6253 -17.5951 -17.5951 -1.2733 -1.2733 -0.9299 -0.9299 -0.6900 -0.6900 -0.4946 -0.4946 -0.3442 -0.3442 0.1968 0.1968 0.3022 0.3022 0.3671 0.3671 1.3516 1.3516 1.3789 1.3789 1.3934 1.3934 1.6201 1.6201 4.8587 4.8587 5.0255 5.0255 5.0558 5.0558 5.1208 5.1208 5.2068 5.2068 5.4539 5.4539 5.5407 5.5407 5.9831 5.9831 6.1983 6.1983 6.7190 6.7190 14.0422 14.0422 14.3457 14.3457 16.1417 16.1417 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 0.9339 0.9339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2692 PWs) bands (ev): -18.1339 -18.1339 -17.9406 -17.9406 -17.6131 -17.6131 -17.5712 -17.5712 -1.5641 -1.5641 -1.2027 -1.2027 0.0918 0.0918 0.0971 0.0971 0.1078 0.1078 0.2110 0.2110 0.6818 0.6818 0.8203 0.8203 1.0194 1.0194 1.0913 1.0913 1.7408 1.7408 1.9405 1.9405 4.8030 4.8030 4.8899 4.8899 4.9516 4.9516 5.0168 5.0168 5.2853 5.2853 5.4634 5.4634 5.9371 5.9371 6.3665 6.3665 6.4309 6.4309 6.5067 6.5067 11.0621 11.0621 12.4900 12.4900 14.7595 14.7595 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1885 ( 2687 PWs) bands (ev): -18.0961 -18.0961 -17.9150 -17.9150 -17.6110 -17.6110 -17.5744 -17.5744 -1.4977 -1.4977 -1.1499 -1.1499 -0.2146 -0.2146 -0.0965 -0.0965 0.2409 0.2409 0.3473 0.3473 0.6173 0.6173 0.6966 0.6966 0.8107 0.8107 1.2620 1.2620 1.7409 1.7409 1.9270 1.9270 4.8492 4.8492 4.9146 4.9146 4.9842 4.9842 5.0415 5.0415 5.2724 5.2724 5.4336 5.4336 5.9680 5.9680 6.1709 6.1709 6.4005 6.4005 6.5365 6.5365 11.3916 11.3916 12.7836 12.7836 15.0499 15.0499 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3770 ( 2692 PWs) bands (ev): -17.9972 -17.9972 -17.8514 -17.8514 -17.6083 -17.6083 -17.5880 -17.5880 -1.3619 -1.3619 -1.0570 -1.0570 -0.4719 -0.4719 -0.4058 -0.4058 0.0260 0.0260 0.1577 0.1577 0.5076 0.5076 0.5924 0.5924 0.9723 0.9723 1.3766 1.3766 1.7077 1.7077 1.9017 1.9017 4.8762 4.8762 4.9428 4.9428 5.0332 5.0332 5.0880 5.0880 5.2670 5.2670 5.3855 5.3855 5.8079 5.8079 5.9689 5.9689 6.3748 6.3748 6.6397 6.6397 12.2423 12.2423 13.5215 13.5215 15.7292 15.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5655 ( 2689 PWs) bands (ev): -17.8754 -17.8754 -17.7855 -17.7855 -17.6186 -17.6186 -17.6115 -17.6115 -1.3308 -1.3308 -1.1174 -1.1174 -0.6599 -0.6599 -0.5885 -0.5885 -0.0493 -0.0493 0.1062 0.1062 0.3363 0.3363 0.4099 0.4099 1.2549 1.2549 1.4179 1.4179 1.6788 1.6788 1.8554 1.8554 4.8273 4.8273 4.9360 4.9360 5.0458 5.0458 5.1025 5.1025 5.2761 5.2761 5.4000 5.4000 5.6144 5.6144 5.8069 5.8069 6.4796 6.4796 6.7275 6.7275 13.3722 13.3722 14.4280 14.4280 16.0220 16.0220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.7539 ( 2676 PWs) bands (ev): -17.7944 -17.7944 -17.7719 -17.7719 -17.6420 -17.6420 -17.6184 -17.6184 -1.3770 -1.3770 -1.2283 -1.2283 -0.6726 -0.6726 -0.5754 -0.5754 -0.0475 -0.0475 0.1662 0.1662 0.2305 0.2305 0.2819 0.2819 1.3926 1.3926 1.4282 1.4282 1.6900 1.6900 1.7861 1.7861 4.8056 4.8056 4.9033 4.9033 5.0471 5.0471 5.1014 5.1014 5.2844 5.2844 5.4202 5.4202 5.5593 5.5593 5.7444 5.7444 6.5250 6.5250 6.7636 6.7636 14.3803 14.3803 14.8894 14.8894 15.2478 15.2478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2706 PWs) bands (ev): -18.0355 -18.0355 -17.9481 -17.9481 -17.6569 -17.6569 -17.6254 -17.6254 -1.5527 -1.5527 -1.4190 -1.4190 0.0937 0.0937 0.0992 0.0992 0.2265 0.2265 0.3069 0.3069 0.9171 0.9171 1.0141 1.0141 1.0578 1.0578 1.2760 1.2760 1.4574 1.4574 1.6933 1.6933 4.7183 4.7183 4.7879 4.7879 4.9061 4.9061 4.9472 4.9472 5.3653 5.3653 5.4318 5.4318 5.9356 5.9356 6.1029 6.1029 6.4996 6.4996 6.5397 6.5397 12.0291 12.0291 12.9408 12.9408 13.8383 13.8383 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1885 ( 2698 PWs) bands (ev): -18.0046 -18.0046 -17.9232 -17.9232 -17.6510 -17.6510 -17.6231 -17.6231 -1.5157 -1.5157 -1.3862 -1.3862 -0.2587 -0.2587 -0.2107 -0.2107 0.5215 0.5215 0.6166 0.6166 0.6902 0.6902 0.8380 0.8380 1.0517 1.0517 1.3089 1.3089 1.4834 1.4834 1.6700 1.6700 4.7775 4.7775 4.8431 4.8431 4.9452 4.9452 4.9811 4.9811 5.3295 5.3295 5.3913 5.3913 6.0046 6.0046 6.1232 6.1232 6.4151 6.4151 6.4350 6.4350 12.2912 12.2912 13.1611 13.1611 14.1204 14.1204 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3770 ( 2695 PWs) bands (ev): -17.9262 -17.9262 -17.8627 -17.8627 -17.6367 -17.6367 -17.6202 -17.6202 -1.4645 -1.4645 -1.3510 -1.3510 -0.5415 -0.5415 -0.5222 -0.5222 0.3004 0.3004 0.3277 0.3277 0.6753 0.6753 0.7604 0.7604 1.1786 1.1786 1.4584 1.4584 1.5317 1.5317 1.7275 1.7275 4.8872 4.8872 4.9272 4.9272 5.0126 5.0126 5.0617 5.0617 5.2462 5.2462 5.3091 5.3091 5.9744 5.9744 6.1440 6.1440 6.2245 6.2245 6.4246 6.4246 12.9677 12.9677 13.7177 13.7177 14.8173 14.8173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.6724 0.6724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5655 ( 2671 PWs) bands (ev): -17.8384 -17.8384 -17.8025 -17.8025 -17.6240 -17.6240 -17.6223 -17.6223 -1.5039 -1.5039 -1.4180 -1.4180 -0.6911 -0.6911 -0.6661 -0.6661 0.1199 0.1199 0.1474 0.1474 0.4227 0.4227 0.5196 0.5196 1.4727 1.4727 1.6112 1.6112 1.6667 1.6667 1.8205 1.8205 4.9208 4.9208 4.9997 4.9997 5.0443 5.0443 5.1075 5.1075 5.1713 5.1713 5.3012 5.3012 5.8037 5.8037 6.0246 6.0246 6.2537 6.2537 6.5020 6.5020 13.8235 13.8235 14.3424 14.3424 15.6747 15.6747 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 0.1943 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.7539 ( 2654 PWs) bands (ev): -17.7937 -17.7937 -17.7808 -17.7808 -17.6300 -17.6300 -17.6164 -17.6164 -1.5553 -1.5553 -1.4846 -1.4846 -0.7199 -0.7199 -0.6876 -0.6876 0.0939 0.0939 0.1469 0.1469 0.2642 0.2642 0.3860 0.3860 1.6159 1.6159 1.6505 1.6505 1.7452 1.7452 1.8407 1.8407 4.9026 4.9026 5.0291 5.0291 5.0450 5.0450 5.0943 5.0943 5.1829 5.1829 5.3185 5.3185 5.7377 5.7377 5.9729 5.9729 6.2683 6.2683 6.5343 6.5343 14.3910 14.3910 14.6487 14.6487 15.6508 15.6509 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 0.0758 0.0758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2343 ev ! total energy = -395.97610414 Ry Harris-Foulkes estimate = -395.97610414 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -141.46048622 Ry hartree contribution = 115.36492865 Ry xc contribution = -121.72425431 Ry ewald contribution = -248.15600882 Ry smearing contrib. (-TS) = -0.00028344 Ry convergence has been achieved in 9 iterations Writing output data file NiF2.save init_run : 0.86s CPU 0.95s WALL ( 1 calls) electrons : 22.43s CPU 23.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.74s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.83s CPU 19.36s WALL ( 10 calls) sum_band : 3.24s CPU 3.32s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.34s CPU 0.35s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.04s WALL ( 630 calls) cegterg : 18.14s CPU 18.55s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.73s WALL ( 300 calls) addusdens : 0.18s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 10.94s CPU 11.28s WALL ( 1001 calls) s_psi : 0.70s CPU 0.71s WALL ( 1001 calls) g_psi : 0.03s CPU 0.02s WALL ( 671 calls) cdiaghg : 5.38s CPU 5.41s WALL ( 941 calls) cegterg:over : 0.57s CPU 0.55s WALL ( 671 calls) cegterg:upda : 0.38s CPU 0.38s WALL ( 671 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 300 calls) cdiaghg:chol : 0.30s CPU 0.31s WALL ( 941 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 941 calls) cdiaghg:para : 0.39s CPU 0.32s WALL ( 1882 calls) Called by h_psi: h_psi:vloc : 9.23s CPU 9.52s WALL ( 1001 calls) h_psi:vnl : 1.68s CPU 1.73s WALL ( 1001 calls) add_vuspsi : 0.86s CPU 0.86s WALL ( 1001 calls) General routines calbec : 1.08s CPU 1.16s WALL ( 1301 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 10.56s CPU 10.88s WALL ( 208840 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 5.20s CPU 5.43s WALL ( 209224 calls) PWSCF : 25.62s CPU 27.92s WALL This run was terminated on: 17:57:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=