Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:23 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 20 5 5310 849 121 Max 71 21 6 5317 869 132 Sum 5089 1507 421 382553 61963 9141 bravais-lattice index = 14 lattice parameter (alat) = 10.6788 a.u. unit-cell volume = 1379.5572 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.678842 celldm(2)= 1.000000 celldm(3)= 1.308087 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.308087 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.764475 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) V 13.00 50.94150 V( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2548250), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2548250), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2548250), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2548250), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2548250), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2548250), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2548250), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 382553 G-vectors FFT dimensions: ( 90, 90, 120) Smooth grid: 61963 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 228, 136) NL pseudopotentials 0.55 Mb ( 114, 316) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5317) G-vector shells 0.02 Mb ( 2426) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 228, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.31 Mb ( 316, 2, 136) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 113.94077, renormalised to 114.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 61.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.2 secs total energy = -869.83671473 Ry Harris-Foulkes estimate = -874.35650232 Ry estimated scf accuracy < 5.67525313 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.1 secs total energy = -861.65102343 Ry Harris-Foulkes estimate = -883.57357339 Ry estimated scf accuracy < 100.05653233 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.7 secs total energy = -872.87805917 Ry Harris-Foulkes estimate = -874.13159075 Ry estimated scf accuracy < 3.97626779 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-03, avg # of iterations = 5.5 total cpu time spent up to now is 37.2 secs total energy = -873.20218533 Ry Harris-Foulkes estimate = -873.72050291 Ry estimated scf accuracy < 2.23918619 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.2 total cpu time spent up to now is 42.1 secs total energy = -873.37045637 Ry Harris-Foulkes estimate = -873.43271994 Ry estimated scf accuracy < 0.49017557 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 5.2 total cpu time spent up to now is 49.0 secs total energy = -873.35346904 Ry Harris-Foulkes estimate = -873.42803228 Ry estimated scf accuracy < 0.28475013 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 4.2 total cpu time spent up to now is 54.9 secs total energy = -873.38001736 Ry Harris-Foulkes estimate = -873.38491437 Ry estimated scf accuracy < 0.02139022 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 7.2 total cpu time spent up to now is 65.3 secs total energy = -873.38842408 Ry Harris-Foulkes estimate = -873.38910364 Ry estimated scf accuracy < 0.00209499 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.8 total cpu time spent up to now is 70.6 secs total energy = -873.38872692 Ry Harris-Foulkes estimate = -873.38878114 Ry estimated scf accuracy < 0.00029573 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 4.2 total cpu time spent up to now is 77.7 secs total energy = -873.38882777 Ry Harris-Foulkes estimate = -873.38887622 Ry estimated scf accuracy < 0.00015967 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 82.5 secs total energy = -873.38883702 Ry Harris-Foulkes estimate = -873.38884254 Ry estimated scf accuracy < 0.00002004 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 4.1 total cpu time spent up to now is 89.8 secs total energy = -873.38884883 Ry Harris-Foulkes estimate = -873.38885101 Ry estimated scf accuracy < 0.00001194 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 94.3 secs total energy = -873.38884869 Ry Harris-Foulkes estimate = -873.38884946 Ry estimated scf accuracy < 0.00000298 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 3.7 total cpu time spent up to now is 100.7 secs total energy = -873.38884932 Ry Harris-Foulkes estimate = -873.38884925 Ry estimated scf accuracy < 0.00000021 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 4.2 total cpu time spent up to now is 106.9 secs total energy = -873.38884932 Ry Harris-Foulkes estimate = -873.38884936 Ry estimated scf accuracy < 0.00000020 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.1 total cpu time spent up to now is 113.2 secs total energy = -873.38884935 Ry Harris-Foulkes estimate = -873.38884935 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-12, avg # of iterations = 4.2 total cpu time spent up to now is 120.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7753 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5369 -32.5369 -32.5366 -32.5366 -32.3090 -32.3090 -31.7707 -31.7707 -31.7704 -31.7704 -31.6261 -31.6261 -31.6251 -31.6251 -31.5137 -31.5137 -31.2913 -31.2913 -22.5784 -22.5784 -22.2080 -22.2080 -22.1968 -22.1968 -11.5589 -11.5589 -11.0717 -11.0717 -10.7584 -10.7584 -10.7447 -10.7447 -10.7045 -10.7045 -10.6840 -10.6840 -10.5546 -10.5546 -10.3677 -10.3677 -6.2529 -6.2529 -6.0095 -6.0095 -6.0040 -6.0040 -5.9588 -5.9588 -5.9410 -5.9410 -5.7619 -5.7619 -5.7324 -5.7324 -5.6922 -5.6922 -5.6730 -5.6730 1.1607 1.1607 1.6333 1.6333 1.6407 1.6407 2.0437 2.0437 2.0471 2.0471 2.0811 2.0811 2.2268 2.2268 2.5155 2.5155 2.5300 2.5300 2.7518 2.7518 2.8330 2.8330 2.8445 2.8445 3.0019 3.0019 3.0269 3.0269 3.2293 3.2293 3.4310 3.4310 3.4500 3.4500 3.8513 3.8513 4.7447 4.7447 4.8247 4.8247 4.8387 4.8387 4.9744 4.9744 4.9844 4.9844 5.1777 5.1777 7.4742 7.4742 7.5038 7.5038 7.9959 7.9959 9.2300 9.2300 9.2386 9.2386 9.2671 9.2671 9.2761 9.2761 9.9172 9.9172 9.9211 9.9211 10.4669 10.4669 10.4783 10.4783 10.6635 10.6636 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2548 ( 7771 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5371 -32.5371 -32.5365 -32.5365 -32.3090 -32.3090 -31.7709 -31.7709 -31.7702 -31.7702 -31.6262 -31.6262 -31.6250 -31.6250 -31.5137 -31.5137 -31.2913 -31.2913 -22.5783 -22.5783 -22.2079 -22.2079 -22.1966 -22.1966 -11.5679 -11.5679 -11.0907 -11.0907 -10.7603 -10.7603 -10.7468 -10.7468 -10.7027 -10.7027 -10.6819 -10.6819 -10.5134 -10.5134 -10.3868 -10.3868 -6.2637 -6.2637 -6.0160 -6.0160 -5.9973 -5.9973 -5.9711 -5.9711 -5.9400 -5.9400 -5.7497 -5.7497 -5.6986 -5.6986 -5.6982 -5.6982 -5.6537 -5.6537 1.1760 1.1760 1.6427 1.6427 1.6504 1.6504 2.0796 2.0796 2.0908 2.0908 2.0946 2.0946 2.2077 2.2077 2.4094 2.4094 2.4216 2.4216 2.4640 2.4640 2.7467 2.7467 2.7648 2.7648 3.2249 3.2249 3.2383 3.2383 3.2540 3.2540 3.4297 3.4297 3.4514 3.4514 4.0438 4.0438 4.5856 4.5856 4.5985 4.5985 4.7463 4.7463 5.0609 5.0609 5.0719 5.0719 5.1770 5.1770 7.5421 7.5421 7.5723 7.5723 8.0057 8.0057 9.1610 9.1610 9.1708 9.1708 9.2666 9.2666 9.2752 9.2752 9.8870 9.8870 9.8946 9.8946 10.6156 10.6156 10.6263 10.6263 10.7237 10.7237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7758 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5368 -32.5368 -32.5367 -32.5367 -32.3094 -32.3094 -31.7705 -31.7705 -31.7704 -31.7704 -31.6259 -31.6259 -31.6255 -31.6255 -31.5134 -31.5134 -31.2915 -31.2915 -22.5781 -22.5781 -22.2065 -22.2065 -22.1972 -22.1972 -11.5137 -11.5137 -11.0849 -11.0849 -10.7970 -10.7970 -10.7574 -10.7574 -10.7455 -10.7455 -10.7020 -10.7020 -10.5180 -10.5180 -10.3813 -10.3813 -6.2512 -6.2512 -6.0148 -6.0148 -5.9742 -5.9742 -5.9487 -5.9487 -5.9233 -5.9233 -5.7250 -5.7250 -5.7030 -5.7030 -5.6744 -5.6744 -5.6519 -5.6519 1.1830 1.1830 1.6046 1.6046 1.6295 1.6295 1.9318 1.9318 1.9778 1.9778 2.1117 2.1117 2.1180 2.1180 2.4393 2.4393 2.6805 2.6805 2.7550 2.7550 2.8098 2.8098 2.8424 2.8424 3.0085 3.0085 3.0864 3.0864 3.3072 3.3072 3.4748 3.4748 3.5678 3.5678 3.9244 3.9244 4.3630 4.3630 4.5908 4.5908 4.7365 4.7365 4.9621 4.9621 4.9870 4.9870 5.1036 5.1036 7.6033 7.6033 7.8128 7.8128 8.0156 8.0156 9.0090 9.0090 9.0393 9.0393 9.4030 9.4030 9.4605 9.4605 9.7527 9.7527 9.8982 9.8982 10.3750 10.3750 10.5738 10.5738 10.7826 10.7826 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 0.9768 0.9768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2548 ( 7744 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5369 -32.5369 -32.5365 -32.5365 -32.3094 -32.3094 -31.7707 -31.7707 -31.7702 -31.7702 -31.6259 -31.6259 -31.6255 -31.6255 -31.5134 -31.5134 -31.2915 -31.2915 -22.5780 -22.5780 -22.2063 -22.2063 -22.1970 -22.1970 -11.5228 -11.5228 -11.1063 -11.1063 -10.7881 -10.7881 -10.7570 -10.7570 -10.7443 -10.7443 -10.7004 -10.7004 -10.4971 -10.4971 -10.3897 -10.3897 -6.2584 -6.2584 -6.0156 -6.0156 -5.9826 -5.9826 -5.9470 -5.9470 -5.9175 -5.9175 -5.7104 -5.7104 -5.6865 -5.6865 -5.6699 -5.6699 -5.6421 -5.6421 1.1880 1.1880 1.5924 1.5924 1.6391 1.6391 1.9665 1.9665 1.9821 1.9821 2.1206 2.1206 2.1599 2.1599 2.3718 2.3718 2.5205 2.5205 2.6417 2.6417 2.6973 2.6973 2.7403 2.7403 3.1925 3.1925 3.2628 3.2628 3.3219 3.3219 3.3661 3.3661 3.6263 3.6263 4.0823 4.0823 4.3395 4.3395 4.5490 4.5490 4.5793 4.5793 4.9488 4.9488 4.9832 4.9832 5.1447 5.1447 7.6485 7.6485 7.8788 7.8788 7.9930 7.9930 8.9877 8.9877 9.0206 9.0206 9.3703 9.3703 9.5000 9.5000 9.7247 9.7247 9.8819 9.8819 10.4358 10.4358 10.6997 10.6997 10.8220 10.8220 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 0.2466 0.2466 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7730 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5368 -32.5368 -32.5364 -32.5364 -32.3100 -32.3100 -31.7704 -31.7704 -31.7701 -31.7701 -31.6266 -31.6266 -31.6252 -31.6252 -31.5128 -31.5128 -31.2919 -31.2919 -22.5776 -22.5776 -22.2033 -22.2033 -22.1984 -22.1984 -11.4090 -11.4090 -11.1021 -11.1021 -10.9696 -10.9696 -10.7547 -10.7547 -10.7465 -10.7465 -10.7184 -10.7184 -10.4758 -10.4758 -10.4125 -10.4125 -6.2489 -6.2489 -6.0150 -6.0150 -5.9648 -5.9648 -5.9126 -5.9126 -5.8962 -5.8962 -5.6899 -5.6899 -5.6719 -5.6719 -5.6123 -5.6123 -5.5928 -5.5928 1.1938 1.1938 1.5360 1.5360 1.6135 1.6135 1.8231 1.8231 1.9326 1.9326 1.9558 1.9558 2.2707 2.2707 2.3667 2.3667 2.5155 2.5155 2.7384 2.7384 2.7761 2.7761 2.8822 2.8822 3.0091 3.0091 3.2474 3.2474 3.5306 3.5306 3.7094 3.7094 3.7182 3.7182 3.9607 3.9607 3.9933 3.9933 4.2683 4.2683 4.5291 4.5291 4.7106 4.7106 4.8039 4.8039 5.1780 5.1780 7.7016 7.7016 8.0805 8.0805 8.2856 8.2856 8.9729 8.9729 9.0964 9.0964 9.2791 9.2791 9.4547 9.4547 9.6894 9.6894 9.8776 9.8776 10.3472 10.3472 10.4180 10.4180 10.6404 10.6404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2548 ( 7743 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5368 -32.5368 -32.5365 -32.5365 -32.3100 -32.3100 -31.7704 -31.7704 -31.7701 -31.7701 -31.6266 -31.6266 -31.6252 -31.6252 -31.5128 -31.5128 -31.2919 -31.2919 -22.5775 -22.5775 -22.2031 -22.2031 -22.1983 -22.1983 -11.4203 -11.4203 -11.1184 -11.1184 -10.9700 -10.9700 -10.7505 -10.7505 -10.7420 -10.7420 -10.7164 -10.7164 -10.4697 -10.4697 -10.4070 -10.4070 -6.2510 -6.2510 -6.0118 -6.0118 -5.9663 -5.9663 -5.9091 -5.9091 -5.8906 -5.8906 -5.6786 -5.6786 -5.6610 -5.6610 -5.6115 -5.6115 -5.5897 -5.5897 1.1959 1.1959 1.5516 1.5516 1.6093 1.6093 1.7938 1.7938 1.8874 1.8874 1.9973 1.9973 2.2580 2.2580 2.4748 2.4748 2.4809 2.4809 2.6409 2.6409 2.6544 2.6544 2.8314 2.8314 2.9889 2.9889 3.3272 3.3272 3.5195 3.5195 3.6865 3.6865 3.7702 3.7702 3.8553 3.8553 4.0885 4.0885 4.3835 4.3835 4.5385 4.5385 4.6994 4.6994 4.7522 4.7522 5.1305 5.1305 7.7216 7.7216 8.0531 8.0531 8.3260 8.3260 8.9995 8.9995 9.0317 9.0317 9.2921 9.2921 9.4887 9.4887 9.7137 9.7137 9.8554 9.8554 10.3674 10.3674 10.5512 10.5512 10.5853 10.5853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7750 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5367 -32.5367 -32.5366 -32.5366 -32.3098 -32.3098 -31.7705 -31.7705 -31.7701 -31.7701 -31.6265 -31.6265 -31.6252 -31.6252 -31.5129 -31.5129 -31.2918 -31.2918 -22.5777 -22.5777 -22.2041 -22.2041 -22.1980 -22.1980 -11.4309 -11.4309 -11.1010 -11.1010 -10.9392 -10.9392 -10.7626 -10.7626 -10.7409 -10.7409 -10.7072 -10.7072 -10.4855 -10.4855 -10.4045 -10.4045 -6.2492 -6.2492 -6.0146 -6.0146 -5.9670 -5.9670 -5.9149 -5.9149 -5.9008 -5.9008 -5.6923 -5.6923 -5.6653 -5.6653 -5.6384 -5.6384 -5.6125 -5.6125 1.2021 1.2021 1.5750 1.5750 1.5858 1.5858 1.8399 1.8399 1.9226 1.9226 1.9566 1.9566 2.1745 2.1745 2.5237 2.5237 2.6256 2.6256 2.7893 2.7893 2.8071 2.8071 2.8760 2.8760 2.8819 2.8819 3.0940 3.0940 3.4585 3.4585 3.6416 3.6416 3.8112 3.8112 3.9144 3.9144 4.0762 4.0762 4.3090 4.3090 4.5864 4.5864 4.7172 4.7172 4.9971 4.9971 5.0680 5.0680 7.8143 7.8143 7.9359 7.9359 8.1948 8.1948 8.8385 8.8385 9.1961 9.1961 9.3774 9.3774 9.4485 9.4485 9.6512 9.6512 9.8644 9.8644 10.3451 10.3451 10.5861 10.5861 10.6413 10.6413 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 0.9741 0.9741 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2548 ( 7740 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5367 -32.5367 -32.5366 -32.5366 -32.3098 -32.3098 -31.7705 -31.7705 -31.7701 -31.7701 -31.6265 -31.6265 -31.6252 -31.6252 -31.5129 -31.5129 -31.2918 -31.2918 -22.5776 -22.5776 -22.2039 -22.2039 -22.1979 -22.1979 -11.4413 -11.4413 -11.1207 -11.1207 -10.9358 -10.9358 -10.7544 -10.7544 -10.7415 -10.7415 -10.7053 -10.7053 -10.4773 -10.4773 -10.4014 -10.4014 -6.2519 -6.2519 -6.0118 -6.0118 -5.9698 -5.9698 -5.9158 -5.9158 -5.8911 -5.8911 -5.6799 -5.6799 -5.6539 -5.6539 -5.6360 -5.6360 -5.6097 -5.6097 1.2028 1.2028 1.5561 1.5561 1.5936 1.5936 1.8620 1.8620 1.8850 1.8850 1.9955 1.9955 2.2186 2.2186 2.4731 2.4731 2.5508 2.5508 2.6372 2.6372 2.7149 2.7149 2.8248 2.8248 3.0203 3.0203 3.1540 3.1540 3.5344 3.5344 3.5843 3.5843 3.7372 3.7372 3.9052 3.9052 4.1815 4.1815 4.3781 4.3781 4.5799 4.5799 4.7061 4.7061 4.9295 4.9295 5.0570 5.0570 7.8348 7.8348 7.9336 7.9336 8.2179 8.2179 8.8347 8.8347 9.1448 9.1448 9.4475 9.4475 9.4849 9.4849 9.6553 9.6553 9.8172 9.8172 10.3864 10.3864 10.5043 10.5043 10.8186 10.8186 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 0.8931 0.8931 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7770 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5367 -32.5367 -32.5365 -32.5365 -32.3101 -32.3101 -31.7705 -31.7705 -31.7700 -31.7700 -31.6270 -31.6270 -31.6249 -31.6249 -31.5126 -31.5126 -31.2920 -31.2920 -22.5775 -22.5775 -22.2017 -22.2017 -22.1995 -22.1995 -11.3423 -11.3423 -11.1053 -11.1053 -11.0684 -11.0684 -10.7697 -10.7697 -10.7290 -10.7290 -10.7132 -10.7132 -10.4582 -10.4582 -10.4303 -10.4303 -6.2479 -6.2479 -6.0141 -6.0141 -5.9664 -5.9664 -5.8932 -5.8932 -5.8858 -5.8858 -5.6648 -5.6648 -5.6579 -5.6579 -5.6021 -5.6021 -5.5901 -5.5901 1.2044 1.2044 1.5288 1.5288 1.5624 1.5624 1.8077 1.8077 1.9366 1.9366 1.9671 1.9671 2.0563 2.0563 2.5194 2.5194 2.6961 2.6961 2.7114 2.7114 2.8107 2.8107 2.8885 2.8885 2.9505 2.9505 3.1169 3.1169 3.4352 3.4352 3.6541 3.6541 3.8817 3.8817 4.0271 4.0271 4.0833 4.0833 4.1604 4.1604 4.3464 4.3464 4.7809 4.7809 4.8030 4.8030 5.0727 5.0727 7.8663 7.8663 8.0598 8.0598 8.2230 8.2230 9.0750 9.0750 9.1506 9.1506 9.3356 9.3356 9.3655 9.3655 9.7324 9.7324 9.8121 9.8121 10.2867 10.2867 10.3652 10.3652 10.6281 10.6281 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 0.4521 0.4521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2548 ( 7751 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5367 -32.5367 -32.5365 -32.5365 -32.3102 -32.3102 -31.7705 -31.7705 -31.7700 -31.7700 -31.6270 -31.6270 -31.6249 -31.6249 -31.5126 -31.5126 -31.2920 -31.2920 -22.5774 -22.5774 -22.2015 -22.2015 -22.1994 -22.1994 -11.3550 -11.3550 -11.1091 -11.1091 -11.0832 -11.0832 -10.7579 -10.7579 -10.7286 -10.7286 -10.7121 -10.7121 -10.4548 -10.4548 -10.4214 -10.4214 -6.2481 -6.2481 -6.0090 -6.0090 -5.9624 -5.9624 -5.8948 -5.8948 -5.8794 -5.8794 -5.6575 -5.6575 -5.6467 -5.6467 -5.6025 -5.6025 -5.5878 -5.5878 1.2174 1.2174 1.5417 1.5417 1.5698 1.5698 1.7790 1.7790 1.8620 1.8620 1.9217 1.9217 2.1680 2.1680 2.5460 2.5460 2.6142 2.6142 2.6491 2.6491 2.7571 2.7571 2.8960 2.8960 2.9084 2.9084 3.0788 3.0788 3.5404 3.5404 3.6674 3.6674 3.8649 3.8649 3.9861 3.9861 4.0962 4.0962 4.2078 4.2078 4.4444 4.4444 4.7435 4.7435 4.7831 4.7831 5.0149 5.0149 7.8748 7.8748 8.0542 8.0542 8.2421 8.2421 9.0779 9.0779 9.1862 9.1862 9.2587 9.2587 9.4349 9.4349 9.6954 9.6954 9.7618 9.7618 10.3301 10.3301 10.3941 10.3941 10.7221 10.7221 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 0.3057 0.3057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2548 ( 7744 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5369 -32.5369 -32.5366 -32.5366 -32.3094 -32.3094 -31.7707 -31.7707 -31.7702 -31.7702 -31.6259 -31.6259 -31.6255 -31.6255 -31.5134 -31.5134 -31.2915 -31.2915 -22.5780 -22.5780 -22.2063 -22.2063 -22.1970 -22.1970 -11.5236 -11.5236 -11.1035 -11.1035 -10.7910 -10.7910 -10.7573 -10.7573 -10.7441 -10.7441 -10.6996 -10.6996 -10.4986 -10.4986 -10.3881 -10.3881 -6.2582 -6.2582 -6.0151 -6.0151 -5.9832 -5.9832 -5.9486 -5.9486 -5.9155 -5.9155 -5.7123 -5.7123 -5.6857 -5.6857 -5.6684 -5.6684 -5.6429 -5.6429 1.1835 1.1835 1.5859 1.5859 1.6280 1.6280 1.9922 1.9922 2.0202 2.0202 2.1014 2.1014 2.1215 2.1215 2.5090 2.5090 2.5263 2.5263 2.5583 2.5583 2.6843 2.6843 2.7111 2.7111 3.1209 3.1209 3.2890 3.2890 3.3336 3.3336 3.4462 3.4462 3.5610 3.5610 4.0820 4.0820 4.3519 4.3519 4.4321 4.4321 4.7205 4.7205 4.9828 4.9828 5.0043 5.0043 5.0725 5.0725 7.6490 7.6490 7.8671 7.8671 7.9952 7.9952 8.9816 8.9816 9.0129 9.0129 9.4318 9.4318 9.4723 9.4723 9.7757 9.7757 9.8641 9.8641 10.5604 10.5604 10.5674 10.5674 10.8466 10.8466 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 0.4360 0.4360 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2548 ( 7743 PWs) bands (ev): -58.0006 -58.0006 -58.0006 -58.0006 -57.8928 -57.8928 -32.5367 -32.5367 -32.5365 -32.5365 -32.3100 -32.3100 -31.7703 -31.7703 -31.7702 -31.7702 -31.6266 -31.6266 -31.6252 -31.6252 -31.5128 -31.5128 -31.2919 -31.2919 -22.5775 -22.5775 -22.2030 -22.2030 -22.1984 -22.1984 -11.4231 -11.4231 -11.1060 -11.1060 -10.9802 -10.9802 -10.7513 -10.7513 -10.7415 -10.7415 -10.7157 -10.7157 -10.4737 -10.4737 -10.4030 -10.4030 -6.2508 -6.2508 -6.0113 -6.0113 -5.9669 -5.9669 -5.9123 -5.9123 -5.8869 -5.8869 -5.6828 -5.6828 -5.6565 -5.6565 -5.6123 -5.6123 -5.5896 -5.5896 1.1879 1.1879 1.5252 1.5252 1.6018 1.6018 1.8470 1.8470 1.9432 1.9432 1.9592 1.9592 2.2590 2.2590 2.4198 2.4198 2.4813 2.4813 2.6416 2.6416 2.7234 2.7234 2.8304 2.8304 3.0029 3.0029 3.2436 3.2436 3.5428 3.5428 3.6950 3.6950 3.7145 3.7145 3.8650 3.8650 4.0550 4.0550 4.3761 4.3761 4.6012 4.6012 4.7603 4.7603 4.7711 4.7711 5.0709 5.0709 7.7118 7.7118 8.0554 8.0554 8.3260 8.3260 8.9593 8.9593 9.0139 9.0139 9.3623 9.3623 9.5669 9.5669 9.7416 9.7416 9.8468 9.8468 10.3312 10.3312 10.5049 10.5049 10.5438 10.5438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8636 ev ! total energy = -873.38884936 Ry Harris-Foulkes estimate = -873.38884936 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -489.89104157 Ry hartree contribution = 290.93686999 Ry xc contribution = -154.42562488 Ry ewald contribution = -520.00838437 Ry smearing contrib. (-TS) = -0.00066853 Ry convergence has been achieved in 17 iterations Writing output data file K3V3O8.save init_run : 2.60s CPU 2.81s WALL ( 1 calls) electrons : 107.70s CPU 112.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.96s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 90.03s CPU 91.06s WALL ( 17 calls) sum_band : 14.20s CPU 16.00s WALL ( 17 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.24s CPU 0.24s WALL ( 18 calls) newd : 3.05s CPU 4.87s WALL ( 18 calls) mix_rho : 0.17s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 420 calls) cegterg : 88.16s CPU 89.11s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.71s WALL ( 204 calls) addusdens : 2.24s CPU 3.89s WALL ( 17 calls) Called by *egterg: h_psi : 46.57s CPU 47.51s WALL ( 993 calls) s_psi : 4.69s CPU 4.67s WALL ( 993 calls) g_psi : 0.06s CPU 0.06s WALL ( 777 calls) cdiaghg : 29.61s CPU 29.74s WALL ( 981 calls) cegterg:over : 3.62s CPU 3.65s WALL ( 777 calls) cegterg:upda : 2.42s CPU 2.33s WALL ( 777 calls) cegterg:last : 0.86s CPU 0.86s WALL ( 204 calls) cdiaghg:chol : 1.38s CPU 1.42s WALL ( 981 calls) cdiaghg:inve : 1.10s CPU 1.10s WALL ( 981 calls) cdiaghg:para : 2.09s CPU 2.16s WALL ( 1962 calls) Called by h_psi: h_psi:vloc : 37.22s CPU 38.13s WALL ( 993 calls) h_psi:vnl : 9.24s CPU 9.28s WALL ( 993 calls) add_vuspsi : 4.74s CPU 4.78s WALL ( 993 calls) General routines calbec : 6.28s CPU 6.21s WALL ( 1197 calls) fft : 0.64s CPU 0.64s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 40.53s CPU 41.68s WALL ( 346476 calls) interpolate : 0.21s CPU 0.20s WALL ( 140 calls) Parallel routines fft_scatter : 28.47s CPU 29.41s WALL ( 347158 calls) PWSCF : 1m55.36s CPU 2m 4.42s WALL This run was terminated on: 5:45:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=