Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0: 1 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 71 45 12 2383 1192 180 Max 72 46 13 2387 1205 186 Sum 2563 1627 463 85851 43143 6567 bravais-lattice index = 14 lattice parameter (alat) = 10.8356 a.u. unit-cell volume = 899.5772 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 10.835554 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 85851 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 43143 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 322, 84) NL pseudopotentials 0.46 Mb ( 161, 186) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.00 Mb ( 557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 322, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.48 Mb ( 186, 2, 84) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 69.96209, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 57.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 9.6 secs total energy = -509.78541544 Ry Harris-Foulkes estimate = -511.17756122 Ry estimated scf accuracy < 1.75116362 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 3.4 total cpu time spent up to now is 14.9 secs total energy = -509.29651694 Ry Harris-Foulkes estimate = -513.48077474 Ry estimated scf accuracy < 13.37818450 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.6 secs total energy = -510.86485285 Ry Harris-Foulkes estimate = -510.91488254 Ry estimated scf accuracy < 0.11590983 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 6.2 total cpu time spent up to now is 25.7 secs total energy = -510.88066851 Ry Harris-Foulkes estimate = -510.88595852 Ry estimated scf accuracy < 0.01384700 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 6.2 total cpu time spent up to now is 31.5 secs total energy = -510.88174399 Ry Harris-Foulkes estimate = -510.88417167 Ry estimated scf accuracy < 0.00958488 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 35.3 secs total energy = -510.88300310 Ry Harris-Foulkes estimate = -510.88304963 Ry estimated scf accuracy < 0.00019414 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 4.6 total cpu time spent up to now is 40.0 secs total energy = -510.88304008 Ry Harris-Foulkes estimate = -510.88304246 Ry estimated scf accuracy < 0.00000605 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44.7 secs total energy = -510.88304045 Ry Harris-Foulkes estimate = -510.88304111 Ry estimated scf accuracy < 0.00000201 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 48.5 secs total energy = -510.88304075 Ry Harris-Foulkes estimate = -510.88304076 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.1 total cpu time spent up to now is 52.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -24.5822 -24.5822 -24.5340 -24.5340 -19.9514 -19.9514 -19.2029 -19.2029 -19.1929 -19.1929 -19.1929 -19.1929 -19.0838 -19.0838 -19.0838 -19.0838 -8.3783 -8.3783 -8.2246 -8.2246 -8.1257 -8.1257 -8.1257 -8.1257 -7.9618 -7.9618 -7.9618 -7.9618 -3.1961 -3.1961 -3.0629 -3.0629 -3.0629 -3.0629 -2.4221 -2.4221 -2.4221 -2.4221 -2.3708 -2.3708 -1.7402 -1.7402 -1.7274 -1.7274 -1.7274 -1.7274 0.0711 0.0711 0.0711 0.0711 0.1013 0.1013 0.2368 0.2368 0.3065 0.3065 0.3065 0.3065 0.7596 0.7596 0.7921 0.7921 0.7921 0.7921 1.1623 1.1623 1.1623 1.1623 1.2683 1.2683 3.6147 3.6147 3.6147 3.6147 8.8309 8.8309 11.3775 11.3775 11.3775 11.3775 12.1454 12.1454 12.1506 12.1506 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 0.0000 0.0000 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 0.2449 ( 5345 PWs) bands (ev): -24.5760 -24.5760 -24.5372 -24.5372 -19.9467 -19.9467 -19.2159 -19.2159 -19.1931 -19.1931 -19.1875 -19.1875 -19.0907 -19.0907 -19.0906 -19.0906 -8.3455 -8.3455 -8.2225 -8.2225 -8.0997 -8.0997 -8.0790 -8.0790 -7.9662 -7.9662 -7.9501 -7.9501 -3.1086 -3.1086 -3.0945 -3.0945 -3.0940 -3.0940 -2.4549 -2.4549 -2.4202 -2.4202 -2.3739 -2.3739 -1.8054 -1.8054 -1.6575 -1.6575 -1.6498 -1.6498 -0.0008 -0.0008 0.0148 0.0148 0.0762 0.0762 0.1134 0.1134 0.2439 0.2439 0.2830 0.2830 0.7050 0.7050 0.7321 0.7321 0.7528 0.7528 1.1671 1.1671 1.1911 1.1911 1.2887 1.2887 3.5757 3.5757 3.5760 3.5760 9.2796 9.2796 11.6246 11.6246 11.6249 11.6249 12.0888 12.0888 12.3999 12.4001 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 0.0000 0.0000 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 0.4899 ( 5393 PWs) bands (ev): -24.5615 -24.5615 -24.5467 -24.5467 -19.9386 -19.9386 -19.2459 -19.2459 -19.1831 -19.1831 -19.1767 -19.1767 -19.1038 -19.1038 -19.1038 -19.1038 -8.2809 -8.2809 -8.2333 -8.2333 -8.0429 -8.0429 -7.9881 -7.9881 -7.9880 -7.9880 -7.9412 -7.9412 -3.1411 -3.1411 -3.1399 -3.1399 -2.9622 -2.9622 -2.4958 -2.4958 -2.4162 -2.4162 -2.3679 -2.3679 -1.9351 -1.9351 -1.5304 -1.5304 -1.5238 -1.5238 -0.2430 -0.2430 -0.1154 -0.1154 -0.1030 -0.1030 0.1689 0.1689 0.2148 0.2148 0.2548 0.2548 0.6025 0.6025 0.6268 0.6268 0.6868 0.6868 1.1606 1.1606 1.2283 1.2283 1.3168 1.3168 3.5154 3.5154 3.5164 3.5164 10.3753 10.3753 11.5469 11.5469 12.2398 12.2400 12.2405 12.2405 12.7972 12.7975 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 0.0000 0.0000 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 0.2309-0.0816 ( 5345 PWs) bands (ev): -24.5760 -24.5760 -24.5372 -24.5372 -19.9467 -19.9467 -19.2159 -19.2159 -19.1931 -19.1931 -19.1875 -19.1875 -19.0907 -19.0907 -19.0906 -19.0906 -8.3455 -8.3455 -8.2225 -8.2225 -8.0997 -8.0997 -8.0790 -8.0790 -7.9662 -7.9662 -7.9501 -7.9501 -3.1086 -3.1086 -3.0945 -3.0945 -3.0940 -3.0940 -2.4549 -2.4549 -2.4202 -2.4202 -2.3739 -2.3739 -1.8054 -1.8054 -1.6575 -1.6575 -1.6498 -1.6498 -0.0008 -0.0008 0.0148 0.0148 0.0762 0.0762 0.1134 0.1134 0.2439 0.2439 0.2830 0.2830 0.7050 0.7050 0.7321 0.7321 0.7528 0.7528 1.1671 1.1671 1.1911 1.1911 1.2887 1.2887 3.5757 3.5757 3.5760 3.5760 9.2796 9.2796 11.6246 11.6246 11.6249 11.6249 12.0888 12.0888 12.3996 12.4006 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 0.0000 0.0000 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 0.2309 0.1633 ( 5361 PWs) bands (ev): -24.5745 -24.5745 -24.5377 -24.5377 -19.9453 -19.9453 -19.2064 -19.2064 -19.1971 -19.1971 -19.1957 -19.1957 -19.1037 -19.1037 -19.0821 -19.0821 -8.3369 -8.3369 -8.2202 -8.2202 -8.0958 -8.0958 -8.0603 -8.0603 -7.9623 -7.9623 -7.9489 -7.9489 -3.1708 -3.1708 -3.0629 -3.0629 -3.0538 -3.0538 -2.4841 -2.4841 -2.4125 -2.4125 -2.3679 -2.3679 -1.7150 -1.7150 -1.7090 -1.7090 -1.6613 -1.6613 0.0155 0.0155 0.0225 0.0225 0.0506 0.0506 0.0694 0.0694 0.2090 0.2090 0.2461 0.2461 0.6695 0.6695 0.6934 0.6934 0.7785 0.7785 1.1376 1.1376 1.2206 1.2206 1.3095 1.3095 3.5004 3.5004 3.6156 3.6156 9.4243 9.4243 11.6350 11.6351 11.7207 11.7208 12.1383 12.1383 12.5086 12.5089 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 0.0000 0.0000 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 0.2309 0.4082 ( 5372 PWs) bands (ev): -24.5642 -24.5642 -24.5436 -24.5436 -19.9385 -19.9385 -19.2296 -19.2296 -19.1971 -19.1971 -19.1834 -19.1834 -19.1176 -19.1176 -19.0878 -19.0878 -8.2882 -8.2882 -8.2218 -8.2218 -8.0530 -8.0530 -7.9871 -7.9871 -7.9711 -7.9711 -7.9374 -7.9374 -3.2163 -3.2163 -3.0943 -3.0943 -2.9282 -2.9282 -2.5303 -2.5303 -2.4149 -2.4149 -2.3652 -2.3652 -1.8016 -1.8016 -1.6268 -1.6268 -1.5425 -1.5425 -0.1706 -0.1706 -0.0983 -0.0983 -0.0189 -0.0189 0.0778 0.0778 0.1327 0.1327 0.2022 0.2022 0.5777 0.5777 0.6049 0.6049 0.7302 0.7302 1.1442 1.1442 1.2502 1.2502 1.3391 1.3391 3.4195 3.4195 3.5781 3.5781 10.2896 10.2896 11.9205 11.9205 12.0314 12.0314 12.2479 12.2479 12.6242 12.6242 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 0.0000 0.0000 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 0.2309-0.5715 ( 5369 PWs) bands (ev): -24.5546 -24.5546 -24.5515 -24.5515 -19.9354 -19.9354 -19.2429 -19.2429 -19.1927 -19.1927 -19.1819 -19.1819 -19.1081 -19.1081 -19.1020 -19.1020 -8.2529 -8.2529 -8.2387 -8.2387 -8.0136 -8.0136 -7.9948 -7.9948 -7.9553 -7.9553 -7.9397 -7.9397 -3.1954 -3.1954 -3.1403 -3.1403 -2.8874 -2.8874 -2.5002 -2.5002 -2.4463 -2.4463 -2.3755 -2.3755 -1.8452 -1.8452 -1.5641 -1.5641 -1.5153 -1.5153 -0.2230 -0.2230 -0.1215 -0.1215 -0.0959 -0.0959 0.0660 0.0660 0.0914 0.0914 0.2110 0.2110 0.5662 0.5662 0.6079 0.6079 0.6541 0.6541 1.1834 1.1834 1.2392 1.2392 1.3355 1.3355 3.4441 3.4441 3.5170 3.5170 11.0534 11.0534 11.4634 11.4634 12.2544 12.2544 12.5831 12.5831 12.6272 12.6272 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 0.0000 0.0000 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 0.2309-0.3266 ( 5350 PWs) bands (ev): -24.5676 -24.5676 -24.5418 -24.5418 -19.9409 -19.9409 -19.2273 -19.2273 -19.2014 -19.2014 -19.1778 -19.1778 -19.1046 -19.1046 -19.0929 -19.0929 -8.3042 -8.3042 -8.2228 -8.2228 -8.0637 -8.0637 -8.0199 -8.0199 -7.9707 -7.9707 -7.9412 -7.9412 -3.1404 -3.1404 -3.1295 -3.1295 -2.9908 -2.9908 -2.4920 -2.4920 -2.4233 -2.4233 -2.3754 -2.3754 -1.7954 -1.7954 -1.6828 -1.6828 -1.5340 -1.5340 -0.1314 -0.1314 -0.0236 -0.0236 -0.0000 -0.0000 0.0868 0.0868 0.1223 0.1223 0.2471 0.2471 0.6315 0.6315 0.6625 0.6625 0.7066 0.7066 1.1827 1.1827 1.2157 1.2157 1.3119 1.3119 3.5143 3.5143 3.5381 3.5381 9.9418 9.9418 11.8609 11.8609 12.0654 12.0655 12.1581 12.1581 12.4254 12.4255 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 0.0000 0.0000 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 0.4619-0.1633 ( 5393 PWs) bands (ev): -24.5615 -24.5615 -24.5467 -24.5467 -19.9386 -19.9386 -19.2459 -19.2459 -19.1831 -19.1831 -19.1767 -19.1767 -19.1038 -19.1038 -19.1038 -19.1038 -8.2809 -8.2809 -8.2333 -8.2333 -8.0429 -8.0429 -7.9881 -7.9881 -7.9880 -7.9880 -7.9412 -7.9412 -3.1411 -3.1411 -3.1399 -3.1399 -2.9622 -2.9622 -2.4958 -2.4958 -2.4162 -2.4162 -2.3679 -2.3679 -1.9351 -1.9351 -1.5304 -1.5304 -1.5238 -1.5238 -0.2430 -0.2430 -0.1154 -0.1154 -0.1030 -0.1030 0.1689 0.1689 0.2148 0.2148 0.2548 0.2548 0.6025 0.6025 0.6268 0.6268 0.6868 0.6868 1.1606 1.1606 1.2283 1.2283 1.3168 1.3168 3.5154 3.5154 3.5164 3.5164 10.3753 10.3753 11.5469 11.5469 12.2398 12.2398 12.2405 12.2405 12.7970 12.7974 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 0.0000 0.0000 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 0.4619 0.0816 ( 5372 PWs) bands (ev): -24.5642 -24.5642 -24.5436 -24.5436 -19.9385 -19.9385 -19.2296 -19.2296 -19.1971 -19.1971 -19.1834 -19.1834 -19.1176 -19.1176 -19.0878 -19.0878 -8.2882 -8.2882 -8.2218 -8.2218 -8.0530 -8.0530 -7.9871 -7.9871 -7.9711 -7.9711 -7.9374 -7.9374 -3.2163 -3.2163 -3.0943 -3.0943 -2.9282 -2.9282 -2.5303 -2.5303 -2.4149 -2.4149 -2.3652 -2.3652 -1.8016 -1.8016 -1.6268 -1.6268 -1.5425 -1.5425 -0.1706 -0.1706 -0.0983 -0.0983 -0.0189 -0.0189 0.0778 0.0778 0.1327 0.1327 0.2022 0.2022 0.5777 0.5777 0.6049 0.6049 0.7302 0.7302 1.1442 1.1442 1.2502 1.2502 1.3391 1.3391 3.4195 3.4195 3.5781 3.5781 10.2896 10.2896 11.9204 11.9205 12.0313 12.0313 12.2479 12.2479 12.6241 12.6242 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 0.0000 0.0000 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 0.4619 0.3266 ( 5378 PWs) bands (ev): -24.5620 -24.5620 -24.5435 -24.5435 -19.9356 -19.9356 -19.2118 -19.2118 -19.2038 -19.2038 -19.1951 -19.1951 -19.1411 -19.1411 -19.0792 -19.0792 -8.2748 -8.2748 -8.2134 -8.2134 -8.0473 -8.0473 -7.9619 -7.9619 -7.9427 -7.9427 -7.9284 -7.9284 -3.3035 -3.3035 -3.0630 -3.0630 -2.8318 -2.8318 -2.6074 -2.6074 -2.3940 -2.3940 -2.3452 -2.3452 -1.6817 -1.6817 -1.6813 -1.6813 -1.5522 -1.5522 -0.2557 -0.2557 -0.0753 -0.0753 -0.0541 -0.0541 -0.0285 -0.0285 0.1409 0.1409 0.1795 0.1795 0.4976 0.4976 0.5199 0.5199 0.7690 0.7690 1.0767 1.0767 1.2994 1.2994 1.3836 1.3836 3.2864 3.2864 3.6166 3.6166 10.7634 10.7634 11.8853 11.8853 12.0792 12.0792 12.4133 12.4133 12.5801 12.5801 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 0.0000 0.0000 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 0.4619-0.6532 ( 5400 PWs) bands (ev): -24.5569 -24.5569 -24.5475 -24.5475 -19.9335 -19.9335 -19.2255 -19.2255 -19.2017 -19.2017 -19.1949 -19.1949 -19.1305 -19.1305 -19.0860 -19.0860 -8.2547 -8.2547 -8.2211 -8.2211 -8.0241 -8.0241 -7.9726 -7.9726 -7.9337 -7.9337 -7.9230 -7.9230 -3.2897 -3.2897 -3.0942 -3.0942 -2.8051 -2.8051 -2.5849 -2.5849 -2.4207 -2.4207 -2.3594 -2.3594 -1.7094 -1.7094 -1.6109 -1.6109 -1.5607 -1.5607 -0.2383 -0.2383 -0.0874 -0.0874 -0.0750 -0.0750 -0.0281 -0.0281 0.0268 0.0268 0.1704 0.1704 0.4950 0.4950 0.5234 0.5234 0.7243 0.7243 1.1199 1.1199 1.2899 1.2899 1.3770 1.3770 3.3037 3.3037 3.5790 3.5790 11.4039 11.4039 11.7405 11.7405 12.1699 12.1699 12.3194 12.3194 12.4997 12.4997 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 0.0000 0.0000 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 0.4619-0.4082 ( 5369 PWs) bands (ev): -24.5546 -24.5546 -24.5515 -24.5515 -19.9354 -19.9354 -19.2429 -19.2429 -19.1927 -19.1927 -19.1819 -19.1819 -19.1081 -19.1081 -19.1020 -19.1020 -8.2529 -8.2529 -8.2387 -8.2387 -8.0136 -8.0136 -7.9948 -7.9948 -7.9553 -7.9553 -7.9397 -7.9397 -3.1954 -3.1954 -3.1403 -3.1403 -2.8874 -2.8874 -2.5002 -2.5002 -2.4463 -2.4463 -2.3755 -2.3755 -1.8452 -1.8452 -1.5641 -1.5641 -1.5153 -1.5153 -0.2230 -0.2230 -0.1215 -0.1215 -0.0959 -0.0959 0.0660 0.0660 0.0914 0.0914 0.2110 0.2110 0.5662 0.5662 0.6079 0.6079 0.6541 0.6541 1.1834 1.1834 1.2392 1.2392 1.3355 1.3355 3.4441 3.4441 3.5170 3.5170 11.0534 11.0534 11.4634 11.4634 12.2544 12.2544 12.5831 12.5831 12.6272 12.6272 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 0.0000 0.0000 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 0.3464-0.2449 ( 5372 PWs) bands (ev): -24.5642 -24.5642 -24.5436 -24.5436 -19.9385 -19.9385 -19.2296 -19.2296 -19.1971 -19.1971 -19.1834 -19.1834 -19.1176 -19.1176 -19.0878 -19.0878 -8.2882 -8.2882 -8.2218 -8.2218 -8.0530 -8.0530 -7.9871 -7.9871 -7.9711 -7.9711 -7.9374 -7.9374 -3.2163 -3.2163 -3.0943 -3.0943 -2.9282 -2.9282 -2.5303 -2.5303 -2.4149 -2.4149 -2.3652 -2.3652 -1.8016 -1.8016 -1.6268 -1.6268 -1.5425 -1.5425 -0.1706 -0.1706 -0.0983 -0.0983 -0.0189 -0.0189 0.0778 0.0778 0.1327 0.1327 0.2022 0.2022 0.5777 0.5777 0.6049 0.6049 0.7302 0.7302 1.1442 1.1442 1.2502 1.2502 1.3391 1.3391 3.4195 3.4195 3.5781 3.5781 10.2896 10.2896 11.9205 11.9205 12.0313 12.0314 12.2479 12.2479 12.6242 12.6242 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 0.0000 0.0000 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 0.3464-0.0000 ( 5350 PWs) bands (ev): -24.5676 -24.5676 -24.5418 -24.5418 -19.9409 -19.9409 -19.2273 -19.2273 -19.2014 -19.2014 -19.1778 -19.1778 -19.1046 -19.1046 -19.0929 -19.0929 -8.3042 -8.3042 -8.2228 -8.2228 -8.0637 -8.0637 -8.0199 -8.0199 -7.9707 -7.9707 -7.9412 -7.9412 -3.1404 -3.1404 -3.1295 -3.1295 -2.9908 -2.9908 -2.4920 -2.4920 -2.4233 -2.4233 -2.3754 -2.3754 -1.7954 -1.7954 -1.6828 -1.6828 -1.5340 -1.5340 -0.1314 -0.1314 -0.0236 -0.0236 -0.0000 -0.0000 0.0868 0.0868 0.1223 0.1223 0.2471 0.2471 0.6315 0.6315 0.6625 0.6625 0.7066 0.7066 1.1827 1.1827 1.2157 1.2157 1.3119 1.3119 3.5143 3.5143 3.5381 3.5381 9.9418 9.9418 11.8609 11.8609 12.0654 12.0654 12.1581 12.1581 12.4254 12.4255 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 0.0000 0.0000 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 0.3464-0.7348 ( 5364 PWs) bands (ev): -24.5564 -24.5564 -24.5486 -24.5486 -19.9341 -19.9341 -19.2305 -19.2305 -19.2035 -19.2035 -19.1901 -19.1901 -19.1172 -19.1172 -19.0932 -19.0932 -8.2542 -8.2542 -8.2267 -8.2267 -8.0186 -8.0186 -7.9817 -7.9817 -7.9435 -7.9435 -7.9299 -7.9299 -3.2491 -3.2491 -3.1203 -3.1203 -2.8337 -2.8337 -2.5396 -2.5396 -2.4538 -2.4538 -2.3635 -2.3635 -1.7161 -1.7161 -1.6366 -1.6366 -1.5410 -1.5410 -0.1800 -0.1800 -0.1022 -0.1022 -0.0751 -0.0751 0.0075 0.0075 0.0294 0.0294 0.1368 0.1368 0.5062 0.5062 0.5948 0.5948 0.6815 0.6815 1.1724 1.1724 1.2507 1.2507 1.3631 1.3631 3.3640 3.3640 3.5493 3.5493 11.1529 11.1529 11.9450 11.9450 12.0973 12.0973 12.3726 12.3726 12.5732 12.5732 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 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 5369 PWs) bands (ev): -24.5546 -24.5546 -24.5515 -24.5515 -19.9354 -19.9354 -19.2429 -19.2429 -19.1927 -19.1927 -19.1819 -19.1819 -19.1081 -19.1081 -19.1020 -19.1020 -8.2529 -8.2529 -8.2387 -8.2387 -8.0136 -8.0136 -7.9948 -7.9948 -7.9553 -7.9553 -7.9397 -7.9397 -3.1954 -3.1954 -3.1403 -3.1403 -2.8874 -2.8874 -2.5002 -2.5002 -2.4463 -2.4463 -2.3755 -2.3755 -1.8452 -1.8452 -1.5641 -1.5641 -1.5153 -1.5153 -0.2230 -0.2230 -0.1215 -0.1215 -0.0959 -0.0959 0.0660 0.0660 0.0914 0.0914 0.2110 0.2110 0.5662 0.5662 0.6079 0.6079 0.6541 0.6541 1.1834 1.1834 1.2392 1.2392 1.3355 1.3355 3.4441 3.4441 3.5170 3.5170 11.0534 11.0534 11.4634 11.4634 12.2544 12.2544 12.5831 12.5831 12.6272 12.6272 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 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 5364 PWs) bands (ev): -24.5564 -24.5564 -24.5486 -24.5486 -19.9341 -19.9341 -19.2305 -19.2305 -19.2035 -19.2035 -19.1901 -19.1901 -19.1172 -19.1172 -19.0932 -19.0932 -8.2542 -8.2542 -8.2267 -8.2267 -8.0186 -8.0186 -7.9817 -7.9817 -7.9435 -7.9435 -7.9299 -7.9299 -3.2491 -3.2491 -3.1203 -3.1203 -2.8337 -2.8337 -2.5396 -2.5396 -2.4538 -2.4538 -2.3635 -2.3635 -1.7161 -1.7161 -1.6366 -1.6366 -1.5410 -1.5410 -0.1800 -0.1800 -0.1022 -0.1022 -0.0751 -0.0751 0.0075 0.0075 0.0294 0.0294 0.1368 0.1368 0.5062 0.5062 0.5948 0.5948 0.6815 0.6815 1.1724 1.1724 1.2507 1.2507 1.3631 1.3631 3.3640 3.3640 3.5493 3.5493 11.1529 11.1529 11.9450 11.9450 12.0973 12.0973 12.3726 12.3726 12.5733 12.5733 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 5400 PWs) bands (ev): -24.5569 -24.5569 -24.5475 -24.5475 -19.9335 -19.9335 -19.2255 -19.2255 -19.2017 -19.2017 -19.1949 -19.1949 -19.1305 -19.1305 -19.0860 -19.0860 -8.2547 -8.2547 -8.2211 -8.2211 -8.0241 -8.0241 -7.9726 -7.9726 -7.9337 -7.9337 -7.9230 -7.9230 -3.2897 -3.2897 -3.0942 -3.0942 -2.8051 -2.8051 -2.5849 -2.5849 -2.4207 -2.4207 -2.3594 -2.3594 -1.7094 -1.7094 -1.6109 -1.6109 -1.5607 -1.5607 -0.2383 -0.2383 -0.0874 -0.0874 -0.0750 -0.0750 -0.0281 -0.0281 0.0268 0.0268 0.1704 0.1704 0.4950 0.4950 0.5234 0.5234 0.7243 0.7243 1.1199 1.1199 1.2899 1.2899 1.3770 1.3770 3.3037 3.3037 3.5790 3.5790 11.4039 11.4039 11.7405 11.7405 12.1699 12.1699 12.3194 12.3194 12.4997 12.4997 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 0.0000 0.0000 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 2.2964 ev ! total energy = -510.88304075 Ry Harris-Foulkes estimate = -510.88304076 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -276.66008870 Ry hartree contribution = 180.82222245 Ry xc contribution = -121.71519532 Ry ewald contribution = -293.32997919 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2NiF6.save init_run : 1.69s CPU 1.82s WALL ( 1 calls) electrons : 47.39s CPU 48.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.45s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 39.78s CPU 40.51s WALL ( 10 calls) sum_band : 6.69s CPU 6.76s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 0.83s CPU 0.88s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 399 calls) cegterg : 38.50s CPU 38.86s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.78s WALL ( 190 calls) addusdens : 0.64s CPU 0.65s WALL ( 10 calls) Called by *egterg: h_psi : 24.50s CPU 24.72s WALL ( 950 calls) s_psi : 1.41s CPU 1.42s WALL ( 950 calls) g_psi : 0.04s CPU 0.04s WALL ( 741 calls) cdiaghg : 9.92s CPU 10.06s WALL ( 931 calls) cegterg:over : 1.27s CPU 1.24s WALL ( 741 calls) cegterg:upda : 1.07s CPU 1.10s WALL ( 741 calls) cegterg:last : 0.38s CPU 0.37s WALL ( 190 calls) cdiaghg:chol : 0.55s CPU 0.59s WALL ( 931 calls) cdiaghg:inve : 0.35s CPU 0.40s WALL ( 931 calls) cdiaghg:para : 0.70s CPU 0.70s WALL ( 1862 calls) Called by h_psi: h_psi:vloc : 21.25s CPU 21.47s WALL ( 950 calls) h_psi:vnl : 3.17s CPU 3.18s WALL ( 950 calls) add_vuspsi : 1.65s CPU 1.63s WALL ( 950 calls) General routines calbec : 2.10s CPU 2.14s WALL ( 1140 calls) fft : 0.11s CPU 0.13s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 23.98s CPU 24.19s WALL ( 191868 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 7.18s CPU 7.28s WALL ( 192277 calls) PWSCF : 52.63s CPU 55.24s WALL This run was terminated on: 18: 0:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=