Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45:10 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 Ca.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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 35 35 9 2845 2845 395 Max 36 36 10 2866 2866 412 Sum 2587 2587 703 205721 205721 28951 bravais-lattice index = 14 lattice parameter (alat) = 9.5620 a.u. unit-cell volume = 1458.1313 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.562014 celldm(2)= 1.000000 celldm(3)= 1.925830 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 1.925830 ) 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 0.519257 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9629150 ) 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9629150 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9629150 ) 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9629150 ) 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9629150 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9629150 ) 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1730855), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1730855), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1730855), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1730855), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1730855), wk = 0.0408163 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1730855), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1730855), wk = 0.0408163 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1730855), wk = 0.0408163 k( 17) = ( -0.1428571 -0.2474358 0.1730855), wk = 0.0408163 k( 18) = ( -0.1428571 -0.4123930 0.1730855), wk = 0.0816327 k( 19) = ( -0.1428571 -0.5773503 0.1730855), wk = 0.0408163 k( 20) = ( -0.2857143 -0.4948717 0.1730855), wk = 0.0408163 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 17) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 k( 19) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0408163 Dense grid: 205721 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.76 Mb ( 738, 156) NL pseudopotentials 1.87 Mb ( 369, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2866) G-vector shells 0.01 Mb ( 1365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.03 Mb ( 738, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.58 Mb ( 332, 2, 156) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.98058, renormalised to 130.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 95.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 total cpu time spent up to now is 45.0 secs total energy = -965.94801281 Ry Harris-Foulkes estimate = -967.59842074 Ry estimated scf accuracy < 2.24940142 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.5 total cpu time spent up to now is 69.7 secs total energy = -964.75646114 Ry Harris-Foulkes estimate = -969.33368049 Ry estimated scf accuracy < 14.22573420 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 91.1 secs total energy = -967.03751400 Ry Harris-Foulkes estimate = -967.30978434 Ry estimated scf accuracy < 0.83203897 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 2.2 total cpu time spent up to now is 108.4 secs total energy = -967.13446445 Ry Harris-Foulkes estimate = -967.14222018 Ry estimated scf accuracy < 0.03270505 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 7.2 total cpu time spent up to now is 137.7 secs total energy = -967.14221465 Ry Harris-Foulkes estimate = -967.14273879 Ry estimated scf accuracy < 0.00167151 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 4.0 total cpu time spent up to now is 161.0 secs total energy = -967.14254853 Ry Harris-Foulkes estimate = -967.14255145 Ry estimated scf accuracy < 0.00001937 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.9 total cpu time spent up to now is 186.9 secs total energy = -967.14255717 Ry Harris-Foulkes estimate = -967.14255678 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 209.2 secs total energy = -967.14255729 Ry Harris-Foulkes estimate = -967.14255730 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 230.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25823 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5654 -34.5654 -34.5651 -34.5651 -19.1747 -19.1747 -19.0685 -19.0685 -18.6319 -18.6319 -18.5537 -18.5537 -18.5394 -18.5394 -18.4949 -18.4949 -18.4934 -18.4934 -18.4821 -18.4821 -18.4233 -18.4233 -18.4204 -18.4204 -18.3524 -18.3524 -18.3515 -18.3515 -15.6469 -15.6469 -15.6166 -15.6166 -15.2974 -15.2974 -15.2788 -15.2788 -15.2750 -15.2750 -15.2325 -15.2325 -2.2093 -2.2093 -1.9609 -1.9609 -1.7534 -1.7534 -1.7522 -1.7522 -1.6158 -1.6158 -1.6097 -1.6097 -1.5079 -1.5079 -1.4919 -1.4919 -1.3241 -1.3241 -1.2789 -1.2789 -1.2671 -1.2671 -1.0823 -1.0823 -1.0511 -1.0511 -1.0330 -1.0330 -0.8028 -0.8028 -0.7807 -0.7807 -0.7579 -0.7579 -0.7400 -0.7400 0.0006 0.0006 0.2077 0.2077 0.2535 0.2535 0.3886 0.3886 0.3912 0.3912 0.5490 0.5490 0.7188 0.7188 0.7781 0.7781 0.7863 0.7863 0.9193 0.9193 0.9362 0.9362 1.0705 1.0705 1.1013 1.1013 1.1229 1.1229 1.1525 1.1525 1.1606 1.1606 1.2386 1.2386 1.2571 1.2571 2.5015 2.5015 2.5437 2.5437 2.6142 2.6142 2.6559 2.6559 2.6583 2.6583 2.7658 2.7658 4.3675 4.3675 4.3695 4.3695 4.4908 4.4908 4.4934 4.4934 9.3650 9.3650 10.8096 10.8096 10.8560 10.8560 10.8825 10.8825 10.8954 10.8954 10.9170 10.9170 10.9293 10.9293 11.5555 11.5555 11.7546 11.7546 12.4667 12.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5953 0.5953 0.5595 0.5595 0.0002 0.0002 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 0.0000 0.0000 k = 0.0000 0.0000 0.1731 ( 25764 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5653 -34.5653 -34.5651 -34.5651 -19.1523 -19.1523 -19.1002 -19.1002 -18.5926 -18.5926 -18.5445 -18.5445 -18.5297 -18.5297 -18.5233 -18.5233 -18.5158 -18.5158 -18.5038 -18.5038 -18.3987 -18.3987 -18.3959 -18.3959 -18.3657 -18.3657 -18.3641 -18.3641 -15.6391 -15.6391 -15.6240 -15.6240 -15.2927 -15.2927 -15.2834 -15.2834 -15.2644 -15.2644 -15.2432 -15.2432 -2.1420 -2.1420 -2.0151 -2.0151 -1.7266 -1.7266 -1.7248 -1.7248 -1.6622 -1.6622 -1.6588 -1.6588 -1.4470 -1.4470 -1.4330 -1.4330 -1.3382 -1.3382 -1.3260 -1.3260 -1.3048 -1.3048 -1.2032 -1.2032 -0.9837 -0.9837 -0.9655 -0.9655 -0.8520 -0.8520 -0.8319 -0.8319 -0.7752 -0.7752 -0.7333 -0.7333 0.0469 0.0469 0.1561 0.1561 0.4144 0.4144 0.4963 0.4963 0.4981 0.4981 0.6494 0.6494 0.6745 0.6745 0.6878 0.6878 0.6913 0.6913 0.9635 0.9635 0.9740 0.9740 0.9853 0.9853 1.0440 1.0440 1.0629 1.0629 1.1499 1.1499 1.1771 1.1771 1.2034 1.2034 1.2255 1.2255 2.5372 2.5372 2.5749 2.5749 2.5920 2.5920 2.6307 2.6307 2.6893 2.6893 2.7425 2.7425 4.3988 4.3988 4.4010 4.4010 4.4604 4.4604 4.4629 4.4629 9.6477 9.6477 10.3599 10.3599 10.8912 10.8912 10.8999 10.8999 10.9085 10.9085 10.9087 10.9087 10.9211 10.9211 11.0490 11.0490 12.5141 12.5141 12.5197 12.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1287 0.1287 0.1117 0.1117 0.0016 0.0016 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 25769 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5653 -34.5653 -34.5650 -34.5650 -19.1437 -19.1437 -19.0675 -19.0675 -18.6206 -18.6206 -18.5742 -18.5742 -18.5525 -18.5525 -18.5267 -18.5267 -18.5151 -18.5151 -18.4593 -18.4593 -18.3994 -18.3994 -18.3955 -18.3955 -18.3796 -18.3796 -18.3651 -18.3651 -15.6413 -15.6413 -15.6189 -15.6189 -15.2934 -15.2934 -15.2806 -15.2806 -15.2683 -15.2683 -15.2350 -15.2350 -2.1895 -2.1895 -2.0315 -2.0315 -1.7377 -1.7377 -1.7175 -1.7175 -1.6451 -1.6451 -1.6409 -1.6409 -1.4357 -1.4357 -1.4166 -1.4166 -1.3711 -1.3711 -1.3544 -1.3544 -1.2300 -1.2300 -1.1548 -1.1548 -1.0704 -1.0704 -0.9790 -0.9790 -0.9103 -0.9103 -0.7551 -0.7551 -0.6607 -0.6607 -0.5655 -0.5655 0.1128 0.1128 0.2450 0.2450 0.2839 0.2839 0.3748 0.3748 0.4640 0.4640 0.5477 0.5477 0.6874 0.6874 0.7096 0.7096 0.7980 0.7980 0.8291 0.8291 0.8901 0.8901 0.9075 0.9075 0.9896 0.9896 1.1166 1.1166 1.1259 1.1259 1.2225 1.2225 1.2359 1.2359 1.2447 1.2447 2.5248 2.5248 2.5602 2.5602 2.6267 2.6267 2.6503 2.6503 2.6862 2.6862 2.7719 2.7719 4.3759 4.3759 4.3802 4.3802 4.4569 4.4569 4.4797 4.4797 9.6212 9.6212 10.8401 10.8401 10.8656 10.8656 10.8725 10.8725 10.8847 10.8847 10.9019 10.9019 10.9149 10.9149 11.6879 11.6879 11.8209 11.8209 12.4464 12.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4423 0.4423 0.3675 0.3675 0.0021 0.0021 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1731 ( 25769 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5652 -34.5652 -34.5651 -34.5651 -19.1269 -19.1269 -19.0891 -19.0891 -18.5998 -18.5998 -18.5845 -18.5845 -18.5501 -18.5501 -18.5373 -18.5373 -18.4777 -18.4777 -18.4746 -18.4746 -18.4367 -18.4367 -18.4089 -18.4089 -18.3610 -18.3610 -18.3530 -18.3530 -15.6360 -15.6360 -15.6243 -15.6243 -15.2912 -15.2912 -15.2846 -15.2846 -15.2589 -15.2589 -15.2424 -15.2424 -2.1489 -2.1489 -2.0692 -2.0692 -1.7372 -1.7372 -1.6967 -1.6967 -1.6624 -1.6624 -1.6244 -1.6244 -1.4550 -1.4550 -1.4365 -1.4365 -1.3472 -1.3472 -1.3275 -1.3275 -1.2580 -1.2580 -1.1744 -1.1744 -1.0743 -1.0743 -0.9506 -0.9506 -0.9186 -0.9186 -0.8100 -0.8100 -0.6433 -0.6433 -0.5964 -0.5964 0.1409 0.1409 0.1988 0.1988 0.3600 0.3600 0.4522 0.4522 0.5213 0.5213 0.5711 0.5711 0.6159 0.6159 0.7331 0.7331 0.8196 0.8196 0.8581 0.8581 0.8769 0.8769 0.9165 0.9165 0.9795 0.9795 1.0342 1.0342 1.1285 1.1285 1.1694 1.1694 1.2089 1.2089 1.2438 1.2438 2.5436 2.5436 2.5809 2.5809 2.6100 2.6100 2.6379 2.6379 2.7082 2.7082 2.7559 2.7559 4.3805 4.3805 4.4145 4.4145 4.4294 4.4294 4.4676 4.4676 9.8849 9.8849 10.5332 10.5332 10.8621 10.8621 10.8819 10.8819 10.8952 10.8952 10.9102 10.9102 10.9186 10.9186 11.0830 11.0830 12.3963 12.3969 12.4263 12.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3614 0.3614 0.0444 0.0444 0.0154 0.0154 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 25797 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5651 -34.5651 -34.5648 -34.5648 -19.0813 -19.0813 -19.0408 -19.0408 -18.6118 -18.6118 -18.6016 -18.6016 -18.5937 -18.5937 -18.5534 -18.5534 -18.5479 -18.5479 -18.4569 -18.4569 -18.4258 -18.4258 -18.3903 -18.3903 -18.3704 -18.3704 -18.3546 -18.3546 -15.6313 -15.6313 -15.6222 -15.6222 -15.2892 -15.2892 -15.2812 -15.2812 -15.2519 -15.2519 -15.2401 -15.2401 -2.1834 -2.1834 -2.0881 -2.0881 -1.7598 -1.7598 -1.7568 -1.7568 -1.6750 -1.6750 -1.6250 -1.6250 -1.4311 -1.4311 -1.3952 -1.3952 -1.3732 -1.3732 -1.3159 -1.3159 -1.1392 -1.1392 -1.1363 -1.1363 -0.9992 -0.9992 -0.9829 -0.9829 -0.8286 -0.8286 -0.6841 -0.6841 -0.5697 -0.5697 -0.5204 -0.5204 0.2914 0.2914 0.3070 0.3070 0.3811 0.3811 0.4028 0.4028 0.4359 0.4359 0.5036 0.5036 0.5149 0.5149 0.5691 0.5691 0.5929 0.5929 0.6647 0.6647 0.8110 0.8110 0.8994 0.8994 0.9915 0.9915 1.1057 1.1057 1.1133 1.1133 1.1821 1.1821 1.2004 1.2004 1.2667 1.2667 2.5420 2.5420 2.5761 2.5761 2.6332 2.6332 2.6744 2.6744 2.7386 2.7386 2.7895 2.7895 4.3812 4.3812 4.3892 4.3892 4.4139 4.4139 4.4578 4.4578 10.2903 10.2903 10.7794 10.7794 10.8564 10.8564 10.8656 10.8656 10.8814 10.8814 10.8991 10.8991 10.9793 10.9793 11.8953 11.8953 12.0923 12.0923 12.4072 12.4681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3492 0.3492 0.2306 0.2306 0.0465 0.0465 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1731 ( 25745 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5650 -34.5650 -34.5649 -34.5649 -19.0711 -19.0711 -19.0507 -19.0507 -18.6318 -18.6318 -18.6187 -18.6187 -18.5820 -18.5820 -18.5487 -18.5487 -18.5011 -18.5011 -18.4717 -18.4717 -18.4235 -18.4235 -18.4084 -18.4084 -18.3732 -18.3732 -18.3473 -18.3473 -15.6300 -15.6300 -15.6238 -15.6238 -15.2883 -15.2883 -15.2837 -15.2837 -15.2481 -15.2481 -15.2422 -15.2422 -2.1671 -2.1671 -2.1212 -2.1212 -1.7608 -1.7608 -1.7104 -1.7104 -1.7044 -1.7044 -1.6475 -1.6475 -1.4320 -1.4320 -1.3987 -1.3987 -1.3147 -1.3147 -1.2724 -1.2724 -1.1839 -1.1839 -1.1163 -1.1163 -1.0568 -1.0568 -0.9563 -0.9563 -0.8173 -0.8173 -0.7309 -0.7309 -0.5509 -0.5509 -0.5205 -0.5205 0.2059 0.2059 0.2935 0.2935 0.3406 0.3406 0.4148 0.4148 0.4522 0.4522 0.4966 0.4966 0.5367 0.5367 0.5600 0.5600 0.6843 0.6843 0.7152 0.7152 0.8676 0.8676 0.8932 0.8932 0.9952 0.9952 1.0619 1.0619 1.1111 1.1111 1.1492 1.1492 1.2209 1.2209 1.2348 1.2348 2.5431 2.5431 2.5667 2.5667 2.6390 2.6390 2.6663 2.6663 2.7521 2.7521 2.7844 2.7844 4.3737 4.3737 4.3858 4.3858 4.4284 4.4284 4.4525 4.4525 10.4904 10.4904 10.8008 10.8008 10.8209 10.8209 10.8750 10.8750 10.8791 10.8791 10.9114 10.9114 10.9453 10.9453 11.2977 11.2977 12.2741 12.2741 12.3232 12.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4838 0.4838 0.2769 0.2769 0.0166 0.0166 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 25714 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 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4.3663 4.3663 4.4471 4.4471 4.4543 4.4543 10.6726 10.6726 10.7997 10.7997 10.8435 10.8435 10.8576 10.8576 10.8815 10.8815 11.0373 11.0373 11.3445 11.3445 11.9117 11.9117 12.2516 12.2516 12.3352 12.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8645 0.8645 0.6174 0.6174 0.0042 0.0042 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1731 ( 25740 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5649 -34.5649 -34.5647 -34.5647 -19.0450 -19.0450 -18.9790 -18.9790 -18.6832 -18.6832 -18.6377 -18.6377 -18.6059 -18.6059 -18.5643 -18.5643 -18.5239 -18.5239 -18.4638 -18.4638 -18.4294 -18.4294 -18.3941 -18.3941 -18.3814 -18.3814 -18.3437 -18.3437 -15.6279 -15.6279 -15.6201 -15.6201 -15.2872 -15.2872 -15.2790 -15.2790 -15.2442 -15.2442 -15.2402 -15.2402 -2.1934 -2.1934 -2.1107 -2.1107 -1.8325 -1.8325 -1.7528 -1.7528 -1.7306 -1.7306 -1.6629 -1.6629 -1.4313 -1.4313 -1.3885 -1.3885 -1.3214 -1.3214 -1.1924 -1.1924 -1.0177 -1.0177 -0.9700 -0.9700 -0.9164 -0.9164 -0.8346 -0.8346 -0.7467 -0.7467 -0.6854 -0.6854 -0.6358 -0.6358 -0.6098 -0.6098 0.0433 0.0433 0.1114 0.1114 0.2990 0.2990 0.3534 0.3534 0.4302 0.4302 0.4603 0.4603 0.5445 0.5445 0.6058 0.6058 0.6413 0.6413 0.6905 0.6905 0.8548 0.8548 0.8760 0.8760 1.0199 1.0199 1.0489 1.0489 1.1480 1.1480 1.1841 1.1841 1.2029 1.2029 1.2266 1.2266 2.5314 2.5314 2.5490 2.5490 2.6595 2.6595 2.6836 2.6836 2.7868 2.7868 2.8027 2.8027 4.3658 4.3658 4.3928 4.3928 4.4169 4.4169 4.4402 4.4402 10.7269 10.7269 10.8158 10.8158 10.8484 10.8484 10.8605 10.8605 10.8743 10.8743 10.9725 10.9725 11.4769 11.4769 11.7817 11.7817 12.2081 12.2082 12.2617 12.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6248 0.6248 0.1863 0.1863 0.0375 0.0375 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 25783 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5652 -34.5652 -34.5649 -34.5649 -19.0873 -19.0873 -19.0634 -19.0634 -18.6074 -18.6074 -18.5955 -18.5955 -18.5830 -18.5830 -18.5682 -18.5682 -18.5143 -18.5143 -18.4561 -18.4561 -18.4073 -18.4073 -18.3937 -18.3937 -18.3815 -18.3815 -18.3628 -18.3628 -15.6331 -15.6331 -15.6220 -15.6220 -15.2889 -15.2889 -15.2819 -15.2819 -15.2570 -15.2570 -15.2388 -15.2388 -2.1585 -2.1585 -2.1036 -2.1036 -1.7425 -1.7425 -1.7049 -1.7049 -1.6779 -1.6779 -1.6617 -1.6617 -1.4234 -1.4234 -1.3881 -1.3881 -1.3620 -1.3620 -1.3416 -1.3416 -1.2227 -1.2227 -1.1058 -1.1058 -1.0583 -1.0583 -0.9867 -0.9867 -0.8573 -0.8573 -0.7102 -0.7102 -0.5775 -0.5775 -0.5061 -0.5061 0.2381 0.2381 0.2968 0.2968 0.3643 0.3643 0.4018 0.4018 0.4910 0.4910 0.5144 0.5144 0.5569 0.5569 0.6054 0.6054 0.6680 0.6680 0.7214 0.7214 0.8372 0.8372 0.8831 0.8831 0.9378 0.9378 1.0224 1.0224 1.1736 1.1736 1.1912 1.1912 1.2279 1.2279 1.2584 1.2584 2.5499 2.5499 2.5865 2.5865 2.6244 2.6244 2.6581 2.6581 2.7221 2.7221 2.7850 2.7850 4.3745 4.3745 4.3987 4.3987 4.4272 4.4272 4.4549 4.4549 10.0874 10.0874 10.8126 10.8126 10.8256 10.8256 10.8766 10.8766 10.8842 10.8842 10.9058 10.9058 10.9540 10.9540 11.8450 11.8450 12.0029 12.0029 12.4255 12.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4687 0.4687 0.1295 0.1295 0.0180 0.0180 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1731 ( 25755 PWs) bands (ev): -39.2977 -39.2977 -39.2977 -39.2977 -34.5651 -34.5651 -34.5649 -34.5649 -19.0792 -19.0792 -19.0704 -19.0704 -18.6216 -18.6216 -18.6136 -18.6136 -18.6046 -18.6046 -18.5147 -18.5147 -18.4630 -18.4630 -18.4605 -18.4605 -18.4504 -18.4504 -18.4049 -18.4049 -18.3896 -18.3896 -18.3479 -18.3479 -15.6307 -15.6307 -15.6246 -15.6246 -15.2888 -15.2888 -15.2831 -15.2831 -15.2511 -15.2511 -15.2435 -15.2435 -2.1491 -2.1491 -2.1269 -2.1269 -1.7722 -1.7722 -1.6939 -1.6939 -1.6469 -1.6469 -1.6200 -1.6200 -1.4436 -1.4436 -1.4148 -1.4148 -1.3589 -1.3589 -1.2644 -1.2644 -1.2380 -1.2380 -1.1265 -1.1265 -1.1142 -1.1142 -0.9568 -0.9568 -0.8064 -0.8064 -0.7958 -0.7958 -0.5839 -0.5839 -0.5077 -0.5077 0.2021 0.2021 0.2481 0.2481 0.4096 0.4096 0.4497 0.4497 0.4798 0.4798 0.5210 0.5210 0.5889 0.5889 0.6278 0.6278 0.7020 0.7020 0.7436 0.7436 0.8626 0.8626 0.8755 0.8755 0.9321 0.9321 1.0422 1.0422 1.1059 1.1059 1.1495 1.1495 1.2125 1.2125 1.2624 1.2624 2.5478 2.5478 2.5910 2.5910 2.6212 2.6212 2.6558 2.6558 2.7433 2.7433 2.7722 2.7722 4.3480 4.3480 4.4164 4.4164 4.4197 4.4197 4.4679 4.4679 10.3313 10.3313 10.7773 10.7773 10.8342 10.8342 10.8555 10.8555 10.8588 10.8588 10.9103 10.9103 10.9536 10.9536 11.1444 11.1444 12.3521 12.3521 12.3688 12.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8608 0.8608 0.0390 0.0390 0.0307 0.0307 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 25747 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5650 -34.5650 -34.5647 -34.5647 -19.0575 -19.0575 -18.9920 -18.9920 -18.6622 -18.6622 -18.6110 -18.6110 -18.5960 -18.5960 -18.5791 -18.5791 -18.5242 -18.5242 -18.4930 -18.4930 -18.4393 -18.4393 -18.3784 -18.3784 -18.3699 -18.3699 -18.3439 -18.3439 -15.6303 -15.6303 -15.6189 -15.6189 -15.2902 -15.2902 -15.2768 -15.2768 -15.2456 -15.2456 -15.2407 -15.2407 -2.1805 -2.1805 -2.0984 -2.0984 -1.8254 -1.8254 -1.7658 -1.7658 -1.6978 -1.6978 -1.6515 -1.6515 -1.4006 -1.4006 -1.3572 -1.3572 -1.3029 -1.3029 -1.2325 -1.2325 -1.1161 -1.1161 -1.0840 -1.0840 -1.0198 -1.0198 -0.8711 -0.8711 -0.7308 -0.7308 -0.6517 -0.6517 -0.6236 -0.6236 -0.6081 -0.6081 0.1647 0.1647 0.2604 0.2604 0.3273 0.3273 0.3969 0.3969 0.4621 0.4621 0.4897 0.4897 0.5467 0.5467 0.5704 0.5704 0.5771 0.5771 0.6912 0.6912 0.7673 0.7673 0.7928 0.7928 1.0317 1.0317 1.0797 1.0797 1.1492 1.1492 1.1657 1.1657 1.1835 1.1835 1.2609 1.2609 2.5591 2.5591 2.5867 2.5867 2.6481 2.6481 2.6718 2.6718 2.7631 2.7631 2.7958 2.7958 4.3481 4.3481 4.3878 4.3878 4.4352 4.4352 4.4547 4.4547 10.7022 10.7022 10.7844 10.7844 10.8160 10.8160 10.8657 10.8657 10.8781 10.8781 11.0235 11.0235 11.0449 11.0449 11.8836 11.8836 12.3215 12.3216 12.3342 12.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8594 0.8594 0.2493 0.2493 0.0101 0.0101 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1731 ( 25712 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5649 -34.5649 -34.5648 -34.5648 -19.0439 -19.0439 -19.0060 -19.0060 -18.6623 -18.6623 -18.6344 -18.6344 -18.6254 -18.6254 -18.5307 -18.5307 -18.5213 -18.5213 -18.4538 -18.4538 -18.4268 -18.4268 -18.4233 -18.4233 -18.3771 -18.3771 -18.3414 -18.3414 -15.6326 -15.6326 -15.6161 -15.6161 -15.2920 -15.2920 -15.2742 -15.2742 -15.2482 -15.2482 -15.2391 -15.2391 -2.1655 -2.1655 -2.1302 -2.1302 -1.8079 -1.8079 -1.7372 -1.7372 -1.7240 -1.7240 -1.6379 -1.6379 -1.4537 -1.4537 -1.3528 -1.3528 -1.2926 -1.2926 -1.2192 -1.2192 -1.1269 -1.1269 -1.0213 -1.0213 -0.9700 -0.9700 -0.9352 -0.9352 -0.7285 -0.7285 -0.6884 -0.6884 -0.6288 -0.6288 -0.6117 -0.6117 0.2069 0.2069 0.2321 0.2321 0.3530 0.3530 0.3826 0.3826 0.4133 0.4133 0.4672 0.4672 0.5224 0.5224 0.5829 0.5829 0.6483 0.6483 0.6956 0.6956 0.7509 0.7509 0.8222 0.8222 1.0516 1.0516 1.0790 1.0790 1.1265 1.1265 1.1487 1.1487 1.1971 1.1971 1.2540 1.2540 2.5590 2.5590 2.5800 2.5800 2.6407 2.6407 2.6774 2.6774 2.7726 2.7726 2.7914 2.7914 4.3314 4.3314 4.4115 4.4115 4.4342 4.4342 4.4482 4.4482 10.7454 10.7454 10.8222 10.8222 10.8382 10.8382 10.8571 10.8571 10.8918 10.8918 10.9440 10.9440 11.2828 11.2828 11.4684 11.4685 12.1704 12.1704 12.3857 12.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9545 0.9545 0.0550 0.0550 0.0109 0.0109 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 25686 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5649 -34.5649 -34.5646 -34.5646 -19.0531 -19.0531 -18.9300 -18.9300 -18.7037 -18.7037 -18.6347 -18.6347 -18.5956 -18.5956 -18.5704 -18.5704 -18.5564 -18.5564 -18.4776 -18.4776 -18.4638 -18.4638 -18.3766 -18.3766 -18.3596 -18.3596 -18.3365 -18.3365 -15.6320 -15.6320 -15.6146 -15.6146 -15.2918 -15.2918 -15.2735 -15.2735 -15.2462 -15.2462 -15.2358 -15.2358 -2.2051 -2.2051 -2.0740 -2.0740 -1.8849 -1.8849 -1.7832 -1.7832 -1.6995 -1.6995 -1.6462 -1.6462 -1.4197 -1.4197 -1.3424 -1.3424 -1.2542 -1.2542 -1.1278 -1.1278 -1.0410 -1.0410 -0.9713 -0.9713 -0.9346 -0.9346 -0.8419 -0.8419 -0.7944 -0.7944 -0.7440 -0.7440 -0.6880 -0.6880 -0.5831 -0.5831 0.0618 0.0618 0.1201 0.1201 0.3297 0.3297 0.3791 0.3791 0.4351 0.4351 0.4536 0.4536 0.5262 0.5262 0.6000 0.6000 0.6268 0.6268 0.7536 0.7536 0.7639 0.7639 0.7770 0.7770 1.0638 1.0638 1.0922 1.0922 1.1339 1.1339 1.1569 1.1569 1.1911 1.1911 1.2404 1.2404 2.5520 2.5520 2.5803 2.5803 2.6617 2.6617 2.6865 2.6865 2.7843 2.7843 2.7930 2.7930 4.3478 4.3478 4.3553 4.3553 4.4489 4.4489 4.4668 4.4668 10.7050 10.7050 10.8043 10.8043 10.8261 10.8261 10.8589 10.8589 10.8816 10.8816 11.0486 11.0486 11.7061 11.7061 11.9379 11.9379 12.0857 12.0857 12.2716 12.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8625 0.8625 0.7830 0.7830 0.0037 0.0037 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1731 ( 25733 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5648 -34.5648 -34.5647 -34.5647 -19.0299 -19.0299 -18.9660 -18.9660 -18.6653 -18.6653 -18.6549 -18.6549 -18.6400 -18.6400 -18.5556 -18.5556 -18.5317 -18.5317 -18.4745 -18.4745 -18.4130 -18.4130 -18.4050 -18.4050 -18.3902 -18.3902 -18.3320 -18.3320 -15.6340 -15.6340 -15.6119 -15.6119 -15.2929 -15.2929 -15.2706 -15.2706 -15.2500 -15.2500 -15.2343 -15.2343 -2.1702 -2.1702 -2.1187 -2.1187 -1.8383 -1.8383 -1.7866 -1.7866 -1.7319 -1.7319 -1.6405 -1.6405 -1.4689 -1.4689 -1.3691 -1.3691 -1.2764 -1.2764 -1.0727 -1.0727 -0.9786 -0.9786 -0.9466 -0.9466 -0.8860 -0.8860 -0.8681 -0.8681 -0.8092 -0.8092 -0.7710 -0.7710 -0.6713 -0.6713 -0.6323 -0.6323 0.0618 0.0618 0.1427 0.1427 0.3409 0.3409 0.3738 0.3738 0.4201 0.4201 0.4367 0.4367 0.5587 0.5587 0.6187 0.6187 0.6507 0.6507 0.6595 0.6595 0.7232 0.7232 0.8028 0.8028 1.0552 1.0552 1.0993 1.0993 1.1571 1.1571 1.1753 1.1753 1.2083 1.2083 1.2238 1.2238 2.5600 2.5600 2.5711 2.5711 2.6579 2.6579 2.6833 2.6833 2.7834 2.7834 2.7970 2.7970 4.3490 4.3490 4.3809 4.3809 4.4310 4.4310 4.4602 4.4602 10.7441 10.7441 10.8200 10.8200 10.8340 10.8340 10.8734 10.8734 10.8870 10.8870 10.9633 10.9633 11.7133 11.7133 11.8933 11.8933 12.1802 12.1802 12.3818 12.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8513 0.8513 0.3545 0.3545 0.0136 0.0136 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 25692 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5649 -34.5649 -34.5646 -34.5646 -19.0181 -19.0181 -18.9697 -18.9697 -18.6817 -18.6817 -18.6216 -18.6216 -18.6054 -18.6054 -18.5923 -18.5923 -18.5556 -18.5556 -18.4934 -18.4934 -18.4371 -18.4371 -18.3705 -18.3705 -18.3605 -18.3605 -18.3550 -18.3550 -15.6316 -15.6316 -15.6134 -15.6134 -15.2912 -15.2912 -15.2712 -15.2712 -15.2471 -15.2471 -15.2370 -15.2370 -2.1518 -2.1518 -2.1154 -2.1154 -1.8721 -1.8721 -1.7777 -1.7777 -1.7730 -1.7730 -1.6104 -1.6104 -1.3098 -1.3098 -1.2650 -1.2650 -1.1807 -1.1807 -1.1661 -1.1661 -1.1083 -1.1083 -1.0616 -1.0616 -1.0188 -1.0188 -0.8457 -0.8457 -0.7938 -0.7938 -0.7516 -0.7516 -0.6672 -0.6672 -0.6490 -0.6490 0.1192 0.1192 0.2429 0.2429 0.3173 0.3173 0.3437 0.3437 0.4340 0.4340 0.5378 0.5378 0.5619 0.5619 0.5773 0.5773 0.6144 0.6144 0.6705 0.6705 0.7081 0.7081 0.7193 0.7193 1.0933 1.0933 1.1045 1.1045 1.1392 1.1392 1.1589 1.1589 1.1887 1.1887 1.2346 1.2346 2.5858 2.5858 2.6135 2.6135 2.6529 2.6529 2.6686 2.6686 2.7729 2.7729 2.7905 2.7905 4.3432 4.3432 4.3615 4.3615 4.4408 4.4408 4.4807 4.4807 10.7676 10.7676 10.7753 10.7753 10.8090 10.8090 10.8675 10.8675 10.8776 10.8776 11.0520 11.0520 11.7156 11.7156 11.8902 11.8902 12.1780 12.1780 12.2689 12.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8977 0.8977 0.6956 0.6956 0.0067 0.0067 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1731 ( 25728 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5648 -34.5648 -34.5647 -34.5647 -19.0091 -19.0091 -18.9795 -18.9795 -18.6619 -18.6619 -18.6515 -18.6515 -18.6094 -18.6094 -18.5930 -18.5930 -18.5283 -18.5283 -18.5122 -18.5122 -18.4188 -18.4188 -18.3909 -18.3909 -18.3580 -18.3580 -18.3485 -18.3485 -15.6374 -15.6374 -15.6076 -15.6076 -15.2964 -15.2964 -15.2656 -15.2656 -15.2526 -15.2526 -15.2320 -15.2320 -2.1418 -2.1418 -2.1284 -2.1284 -1.8257 -1.8257 -1.7637 -1.7637 -1.7570 -1.7570 -1.7173 -1.7173 -1.2896 -1.2896 -1.2723 -1.2723 -1.2433 -1.2433 -1.2109 -1.2109 -1.0902 -1.0902 -0.9775 -0.9775 -0.9325 -0.9325 -0.8547 -0.8547 -0.7924 -0.7924 -0.7672 -0.7672 -0.6811 -0.6811 -0.6590 -0.6590 0.1696 0.1696 0.2431 0.2431 0.3348 0.3348 0.3694 0.3694 0.4212 0.4212 0.4794 0.4794 0.5070 0.5070 0.6022 0.6022 0.6303 0.6303 0.6539 0.6539 0.6730 0.6730 0.6889 0.6889 1.0756 1.0756 1.1362 1.1362 1.1613 1.1613 1.1685 1.1685 1.1931 1.1931 1.2426 1.2426 2.5884 2.5884 2.6134 2.6134 2.6494 2.6494 2.6709 2.6709 2.7740 2.7740 2.7876 2.7876 4.3345 4.3345 4.3780 4.3780 4.4381 4.4381 4.4804 4.4804 10.7807 10.7807 10.7892 10.7892 10.8563 10.8563 10.8744 10.8744 10.8850 10.8850 10.9574 10.9574 11.6771 11.6771 11.8114 11.8114 12.2443 12.2444 12.5452 12.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9436 0.9436 0.4056 0.4056 0.0081 0.0081 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.2474 0.1731 ( 25755 PWs) bands (ev): -39.2977 -39.2977 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2.7824 4.3680 4.3680 4.4239 4.4239 4.4274 4.4274 4.4359 4.4359 10.2914 10.2914 10.7619 10.7619 10.8360 10.8360 10.8759 10.8759 10.8854 10.8854 10.8938 10.8938 10.9061 10.9061 11.2543 11.2543 12.2496 12.2496 12.3343 12.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5874 0.5874 0.0228 0.0228 0.0177 0.0177 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.4124 0.1731 ( 25712 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5649 -34.5649 -34.5648 -34.5648 -19.0403 -19.0403 -19.0118 -19.0118 -18.6607 -18.6607 -18.6201 -18.6201 -18.6020 -18.6020 -18.5712 -18.5712 -18.5241 -18.5241 -18.4799 -18.4799 -18.4316 -18.4316 -18.3794 -18.3794 -18.3653 -18.3653 -18.3601 -18.3601 -15.6309 -15.6309 -15.6185 -15.6185 -15.2912 -15.2912 -15.2770 -15.2770 -15.2461 -15.2461 -15.2388 -15.2388 -2.1698 -2.1698 -2.1250 -2.1250 -1.8036 -1.8036 -1.7605 -1.7605 -1.7032 -1.7032 -1.6479 -1.6479 -1.4287 -1.4287 -1.3442 -1.3442 -1.2762 -1.2762 -1.2308 -1.2308 -1.1808 -1.1808 -1.0934 -1.0934 -0.9873 -0.9873 -0.8690 -0.8690 -0.7201 -0.7201 -0.6371 -0.6371 -0.6024 -0.6024 -0.5919 -0.5919 0.1325 0.1325 0.2555 0.2555 0.2895 0.2895 0.3913 0.3913 0.4293 0.4293 0.4649 0.4649 0.5130 0.5130 0.5814 0.5814 0.6044 0.6044 0.7188 0.7188 0.7729 0.7729 0.8427 0.8427 1.0229 1.0229 1.0956 1.0956 1.1227 1.1227 1.1894 1.1894 1.2210 1.2210 1.2325 1.2325 2.5552 2.5552 2.5776 2.5776 2.6415 2.6415 2.6688 2.6688 2.7676 2.7676 2.8037 2.8037 4.3497 4.3497 4.3937 4.3937 4.4261 4.4261 4.4578 4.4578 10.7665 10.7665 10.8162 10.8162 10.8236 10.8236 10.8575 10.8575 10.8684 10.8684 10.9748 10.9748 11.0784 11.0784 11.7560 11.7560 12.2083 12.2083 12.2658 12.2658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8454 0.8454 0.1766 0.1766 0.0195 0.0195 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.5774 0.1731 ( 25733 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5648 -34.5648 -34.5647 -34.5647 -19.0256 -19.0256 -18.9693 -18.9693 -18.7015 -18.7015 -18.6418 -18.6418 -18.6169 -18.6169 -18.5610 -18.5610 -18.5205 -18.5205 -18.4694 -18.4694 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12.2399 12.3857 12.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8850 0.8850 0.3211 0.3211 0.0254 0.0254 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2857-0.4949 0.1731 ( 25728 PWs) bands (ev): -39.2976 -39.2976 -39.2976 -39.2976 -34.5648 -34.5648 -34.5647 -34.5647 -19.0021 -19.0021 -18.9820 -18.9820 -18.6812 -18.6812 -18.6691 -18.6691 -18.6477 -18.6477 -18.5376 -18.5376 -18.5018 -18.5018 -18.4572 -18.4572 -18.4334 -18.4334 -18.4158 -18.4158 -18.4030 -18.4030 -18.3305 -18.3305 -15.6316 -15.6316 -15.6134 -15.6134 -15.2914 -15.2914 -15.2711 -15.2711 -15.2478 -15.2478 -15.2361 -15.2361 -2.1494 -2.1494 -2.1262 -2.1262 -1.8275 -1.8275 -1.7797 -1.7797 -1.7387 -1.7387 -1.6336 -1.6336 -1.3684 -1.3684 -1.2826 -1.2826 -1.2623 -1.2623 -1.2434 -1.2434 -1.0875 -1.0875 -1.0522 -1.0522 -0.9519 -0.9519 -0.8342 -0.8342 -0.7436 -0.7436 -0.7090 -0.7090 -0.6479 -0.6479 -0.6165 -0.6165 0.1524 0.1524 0.2199 0.2199 0.3211 0.3211 0.3713 0.3713 0.4216 0.4216 0.4698 0.4698 0.5278 0.5278 0.5572 0.5572 0.5898 0.5898 0.6342 0.6342 0.6976 0.6976 0.7305 0.7305 1.0725 1.0725 1.1073 1.1073 1.1571 1.1571 1.2106 1.2106 1.2286 1.2286 1.2396 1.2396 2.5828 2.5828 2.6039 2.6039 2.6400 2.6400 2.6709 2.6709 2.7783 2.7783 2.8009 2.8009 4.3417 4.3417 4.3663 4.3663 4.4199 4.4199 4.5014 4.5014 10.8006 10.8006 10.8229 10.8229 10.8291 10.8291 10.8353 10.8353 10.8515 10.8515 11.0076 11.0076 11.5933 11.5933 11.8661 11.8661 12.2992 12.2992 12.4267 12.4267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9073 0.9073 0.6169 0.6169 0.0303 0.0303 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 0.0000 0.0000 the Fermi energy is 4.3728 ev ! total energy = -967.14255730 Ry Harris-Foulkes estimate = -967.14255730 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -461.41188197 Ry hartree contribution = 311.47542147 Ry xc contribution = -230.50272089 Ry ewald contribution = -586.70127027 Ry smearing contrib. (-TS) = -0.00210564 Ry convergence has been achieved in 9 iterations Writing output data file LiCaNiF6.save init_run : 7.47s CPU 7.68s WALL ( 1 calls) electrons : 215.32s CPU 216.94s WALL ( 1 calls) Called by init_run: wfcinit : 6.99s CPU 7.09s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 190.73s CPU 192.06s WALL ( 9 calls) sum_band : 23.42s CPU 23.66s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.07s WALL ( 10 calls) newd : 1.12s CPU 1.16s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.47s WALL ( 380 calls) cegterg : 186.01s CPU 187.20s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.27s WALL ( 180 calls) addusdens : 0.84s CPU 0.84s WALL ( 9 calls) Called by *egterg: h_psi : 113.02s CPU 114.18s WALL ( 1009 calls) s_psi : 8.88s CPU 8.76s WALL ( 1009 calls) g_psi : 0.22s CPU 0.22s WALL ( 809 calls) cdiaghg : 42.60s CPU 42.73s WALL ( 989 calls) cegterg:over : 9.88s CPU 9.96s WALL ( 809 calls) cegterg:upda : 8.56s CPU 8.60s WALL ( 809 calls) cegterg:last : 2.97s CPU 2.97s WALL ( 180 calls) cdiaghg:chol : 2.04s CPU 2.03s WALL ( 989 calls) cdiaghg:inve : 1.60s CPU 1.57s WALL ( 989 calls) cdiaghg:para : 3.18s CPU 3.34s WALL ( 1978 calls) Called by h_psi: h_psi:vloc : 95.25s CPU 96.34s WALL ( 1009 calls) h_psi:vnl : 17.19s CPU 17.29s WALL ( 1009 calls) add_vuspsi : 8.29s CPU 8.36s WALL ( 1009 calls) General routines calbec : 12.06s CPU 12.03s WALL ( 1189 calls) fft : 0.11s CPU 0.14s WALL ( 186 calls) fftw : 108.12s CPU 109.29s WALL ( 367580 calls) Parallel routines fft_scatter : 55.26s CPU 55.88s WALL ( 367766 calls) PWSCF : 3m58.49s CPU 4m 6.54s WALL This run was terminated on: 5:49:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=