Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 16 3598 3530 504 Max 61 61 17 3607 3548 513 Sum 2173 2161 583 129617 127361 18281 bravais-lattice index = 14 lattice parameter (alat) = 9.8694 a.u. unit-cell volume = 1316.8004 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.869359 celldm(2)= 1.000000 celldm(3)= 1.581694 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 1.581694 ) 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 0.632233 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 14 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 0.2107445), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2107445), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2107445), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2107445), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2107445), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2309401 0.2107445), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.2107445), wk = 0.0800000 k( 13) = ( -0.2000000 -0.3464102 0.2107445), wk = 0.0800000 k( 14) = ( -0.2000000 -0.5773503 0.2107445), 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 = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0800000 k( 13) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 14) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 129617 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 127361 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 910, 122) NL pseudopotentials 1.96 Mb ( 455, 283) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3600) G-vector shells 0.01 Mb ( 1667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.78 Mb ( 910, 488) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 1.05 Mb ( 283, 2, 122) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 101.98205, renormalised to 102.00000 Starting wfc are 130 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 23.9 secs total energy = -910.22602880 Ry Harris-Foulkes estimate = -913.36542647 Ry estimated scf accuracy < 4.21298877 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 3.8 total cpu time spent up to now is 38.0 secs total energy = -908.28081343 Ry Harris-Foulkes estimate = -916.03822152 Ry estimated scf accuracy < 23.88829025 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 3.1 total cpu time spent up to now is 49.4 secs total energy = -911.56897824 Ry Harris-Foulkes estimate = -912.82340761 Ry estimated scf accuracy < 4.72100536 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.0 secs total energy = -912.10934619 Ry Harris-Foulkes estimate = -912.27774503 Ry estimated scf accuracy < 0.58623711 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 3.6 total cpu time spent up to now is 69.8 secs total energy = -912.20025900 Ry Harris-Foulkes estimate = -912.24758135 Ry estimated scf accuracy < 0.16647246 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 2.5 total cpu time spent up to now is 78.4 secs total energy = -912.19706182 Ry Harris-Foulkes estimate = -912.21549709 Ry estimated scf accuracy < 0.07625012 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-05, avg # of iterations = 3.5 total cpu time spent up to now is 88.5 secs total energy = -912.20624743 Ry Harris-Foulkes estimate = -912.21154614 Ry estimated scf accuracy < 0.01758296 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 6.3 total cpu time spent up to now is 100.4 secs total energy = -912.20849742 Ry Harris-Foulkes estimate = -912.21004087 Ry estimated scf accuracy < 0.00551153 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 2.9 total cpu time spent up to now is 109.1 secs total energy = -912.20775185 Ry Harris-Foulkes estimate = -912.20880784 Ry estimated scf accuracy < 0.00250580 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 120.7 secs total energy = -912.20861740 Ry Harris-Foulkes estimate = -912.20869436 Ry estimated scf accuracy < 0.00033244 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.5 total cpu time spent up to now is 128.7 secs total energy = -912.20853229 Ry Harris-Foulkes estimate = -912.20863063 Ry estimated scf accuracy < 0.00017838 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.1 total cpu time spent up to now is 140.1 secs total energy = -912.20858249 Ry Harris-Foulkes estimate = -912.20859023 Ry estimated scf accuracy < 0.00001186 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.8 total cpu time spent up to now is 152.2 secs total energy = -912.20858594 Ry Harris-Foulkes estimate = -912.20858691 Ry estimated scf accuracy < 0.00000205 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 161.1 secs total energy = -912.20858613 Ry Harris-Foulkes estimate = -912.20858618 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 4.0 total cpu time spent up to now is 175.3 secs total energy = -912.20858637 Ry Harris-Foulkes estimate = -912.20858639 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.1 total cpu time spent up to now is 183.2 secs total energy = -912.20858637 Ry Harris-Foulkes estimate = -912.20858638 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 193.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15879 PWs) bands (ev): -84.5993 -84.5993 -84.5984 -84.5984 -50.3169 -50.3169 -50.3169 -50.3169 -48.6684 -48.6684 -48.6683 -48.6683 -48.4580 -48.4580 -48.4580 -48.4580 -21.7599 -21.7599 -16.9595 -16.9595 -16.9212 -16.9212 -13.9987 -13.9987 -13.9898 -13.9898 -13.9876 -13.9876 -13.9781 -13.9781 -12.5088 -12.5088 -12.4702 -12.4702 -8.2999 -8.2999 -6.2834 -6.2834 -6.2373 -6.2373 -3.4369 -3.4369 -3.0631 -3.0631 -1.0567 -1.0567 -1.0480 -1.0480 -0.9746 -0.9746 -0.9432 -0.9432 -0.9059 -0.9059 -0.8799 -0.8799 0.9748 0.9748 0.9815 0.9815 1.2301 1.2301 1.2407 1.2407 1.6480 1.6480 1.6622 1.6622 1.8823 1.8823 1.9103 1.9103 1.9513 1.9513 2.1961 2.1961 3.7675 3.7675 3.8555 3.8555 4.2174 4.2174 4.2339 4.2339 4.6582 4.6582 4.6768 4.6768 6.4133 6.4133 6.5379 6.5379 6.6088 6.6088 6.7446 6.7446 6.7816 6.7816 7.2072 7.2072 7.2497 7.2497 7.2991 7.2991 7.5504 7.5504 7.5606 7.5606 9.1854 9.1854 9.8720 9.8720 10.3749 10.3749 10.4771 10.4771 11.0821 11.0821 11.6533 11.6533 11.7096 11.7096 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 0.0586 0.0586 0.0027 0.0027 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 0.2107 ( 15878 PWs) bands (ev): -84.5992 -84.5992 -84.5985 -84.5985 -50.3170 -50.3170 -50.3169 -50.3169 -48.6684 -48.6684 -48.6682 -48.6682 -48.4581 -48.4581 -48.4579 -48.4579 -21.7599 -21.7599 -16.9665 -16.9665 -16.9141 -16.9141 -13.9974 -13.9974 -13.9910 -13.9910 -13.9863 -13.9863 -13.9794 -13.9794 -12.5121 -12.5121 -12.4670 -12.4670 -8.3001 -8.3001 -6.2835 -6.2835 -6.2393 -6.2393 -3.4284 -3.4284 -3.0567 -3.0567 -1.0779 -1.0779 -1.0241 -1.0241 -1.0145 -1.0145 -0.9444 -0.9444 -0.9161 -0.9161 -0.8462 -0.8462 1.0409 1.0409 1.0488 1.0488 1.1690 1.1690 1.1779 1.1779 1.6837 1.6837 1.6982 1.6982 1.8127 1.8127 1.8186 1.8186 1.8468 1.8468 2.3437 2.3437 3.7799 3.7799 3.8431 3.8431 4.3240 4.3240 4.3421 4.3421 4.5921 4.5921 4.6099 4.6099 6.4371 6.4371 6.5434 6.5434 6.6159 6.6159 6.7096 6.7096 6.7447 6.7447 7.0934 7.0934 7.2410 7.2410 7.2673 7.2673 7.5753 7.5753 7.5851 7.5851 9.4227 9.4227 10.0561 10.0561 10.3676 10.3676 10.4716 10.4716 10.7919 10.7919 11.6468 11.6468 11.7049 11.7049 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 0.9963 0.9963 0.0052 0.0052 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15904 PWs) bands (ev): -84.5994 -84.5994 -84.5987 -84.5987 -50.3170 -50.3170 -50.3170 -50.3170 -48.6684 -48.6684 -48.6683 -48.6683 -48.4581 -48.4581 -48.4581 -48.4581 -21.7575 -21.7575 -16.9407 -16.9407 -16.9045 -16.9045 -14.0451 -14.0451 -14.0312 -14.0312 -13.9983 -13.9983 -13.9851 -13.9851 -12.4974 -12.4974 -12.4594 -12.4594 -8.3019 -8.3019 -6.2853 -6.2853 -6.2461 -6.2461 -3.2536 -3.2536 -2.9241 -2.9241 -1.1557 -1.1557 -1.0092 -1.0092 -0.9314 -0.9314 -0.9229 -0.9229 -0.8866 -0.8866 -0.8000 -0.8000 0.9367 0.9367 0.9982 0.9982 1.1164 1.1164 1.2181 1.2181 1.5008 1.5008 1.5263 1.5263 1.6359 1.6359 1.8492 1.8492 2.2702 2.2702 2.3151 2.3151 3.5770 3.5770 3.5834 3.5834 4.2140 4.2140 4.2895 4.2895 4.6412 4.6412 4.7448 4.7448 6.4770 6.4770 6.5680 6.5680 6.6581 6.6581 6.7662 6.7662 6.8124 6.8124 7.0976 7.0976 7.1591 7.1591 7.2449 7.2449 7.5040 7.5040 7.5545 7.5545 9.5163 9.5163 10.0676 10.0676 10.1480 10.1480 10.5170 10.5170 11.3513 11.3513 11.5971 11.5971 11.9765 11.9765 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 0.9949 0.9949 0.6803 0.6803 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 k = 0.0000 0.2309 0.2107 ( 15893 PWs) bands (ev): -84.5992 -84.5992 -84.5989 -84.5989 -50.3170 -50.3170 -50.3169 -50.3169 -48.6684 -48.6684 -48.6682 -48.6682 -48.4581 -48.4581 -48.4580 -48.4580 -21.7575 -21.7575 -16.9442 -16.9442 -16.9009 -16.9009 -14.0433 -14.0433 -14.0332 -14.0332 -13.9971 -13.9971 -13.9864 -13.9864 -12.4980 -12.4980 -12.4587 -12.4587 -8.3020 -8.3020 -6.2851 -6.2851 -6.2470 -6.2470 -3.2560 -3.2560 -2.9113 -2.9113 -1.1573 -1.1573 -1.0368 -1.0368 -0.9475 -0.9475 -0.8959 -0.8959 -0.8505 -0.8505 -0.8275 -0.8275 0.9878 0.9878 1.0471 1.0471 1.0765 1.0765 1.1836 1.1836 1.4305 1.4305 1.5669 1.5669 1.6725 1.6725 1.7849 1.7849 2.1261 2.1261 2.4461 2.4461 3.5678 3.5678 3.5963 3.5963 4.3256 4.3256 4.3435 4.3435 4.6042 4.6042 4.6987 4.6987 6.4917 6.4917 6.5645 6.5645 6.6556 6.6556 6.7429 6.7429 6.7829 6.7829 7.0486 7.0486 7.1476 7.1476 7.2441 7.2441 7.5077 7.5077 7.5738 7.5738 9.6528 9.6528 10.0589 10.0589 10.3150 10.3150 10.5035 10.5035 11.1357 11.1357 11.5815 11.5815 11.8787 11.8787 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 0.9999 0.9999 0.8319 0.8319 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15896 PWs) bands (ev): -84.5992 -84.5992 -84.5989 -84.5989 -50.3170 -50.3170 -50.3169 -50.3169 -48.6684 -48.6684 -48.6683 -48.6683 -48.4581 -48.4581 -48.4580 -48.4580 -21.7537 -21.7537 -16.9067 -16.9067 -16.8792 -16.8792 -14.1214 -14.1214 -14.1106 -14.1106 -14.0082 -14.0082 -13.9886 -13.9886 -12.4767 -12.4767 -12.4472 -12.4472 -8.3050 -8.3050 -6.2894 -6.2894 -6.2581 -6.2581 -2.8782 -2.8782 -2.6736 -2.6736 -1.3676 -1.3676 -1.1839 -1.1839 -0.8555 -0.8555 -0.8254 -0.8254 -0.7092 -0.7092 -0.6476 -0.6476 0.8359 0.8359 0.9416 0.9416 0.9998 0.9998 1.0489 1.0489 1.3391 1.3391 1.3950 1.3950 1.5863 1.5863 1.7552 1.7552 2.3749 2.3749 2.5434 2.5434 3.2540 3.2540 3.3018 3.3018 4.2122 4.2122 4.2601 4.2601 4.6344 4.6344 4.8346 4.8346 6.5277 6.5277 6.5704 6.5704 6.6912 6.6912 6.7904 6.7904 6.9024 6.9024 6.9668 6.9668 7.0860 7.0860 7.2137 7.2137 7.3890 7.3890 7.5552 7.5552 9.7176 9.7176 10.2748 10.2748 10.6318 10.6318 10.7892 10.7892 11.4318 11.4318 11.5735 11.5735 12.4984 12.4984 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 0.9978 0.9978 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15916 PWs) bands (ev): -84.5992 -84.5992 -84.5991 -84.5991 -50.3171 -50.3171 -50.3170 -50.3170 -48.6684 -48.6684 -48.6683 -48.6683 -48.4582 -48.4582 -48.4580 -48.4580 -21.7537 -21.7537 -16.9049 -16.9049 -16.8809 -16.8809 -14.1237 -14.1237 -14.1091 -14.1091 -14.0068 -14.0068 -13.9899 -13.9899 -12.4735 -12.4735 -12.4495 -12.4495 -8.3050 -8.3050 -6.2892 -6.2892 -6.2581 -6.2581 -2.8989 -2.8989 -2.6524 -2.6524 -1.3324 -1.3324 -1.1855 -1.1855 -0.8836 -0.8836 -0.8421 -0.8421 -0.7083 -0.7083 -0.6461 -0.6461 0.8685 0.8685 0.9111 0.9111 1.0281 1.0281 1.1207 1.1207 1.2477 1.2477 1.3880 1.3880 1.6022 1.6022 1.7402 1.7402 2.3377 2.3377 2.5241 2.5241 3.2452 3.2452 3.3033 3.3033 4.2685 4.2685 4.3370 4.3370 4.6251 4.6251 4.8087 4.8087 6.5183 6.5183 6.5732 6.5732 6.6805 6.6805 6.7907 6.7907 6.8843 6.8843 6.9728 6.9728 7.0819 7.0819 7.2231 7.2231 7.4002 7.4002 7.5594 7.5594 9.6832 9.6832 10.3436 10.3436 10.6330 10.6330 10.7919 10.7919 11.3929 11.3929 11.5567 11.5567 12.4979 12.4979 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 0.9984 0.9984 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15928 PWs) bands (ev): -84.5993 -84.5993 -84.5992 -84.5992 -50.3171 -50.3171 -50.3170 -50.3170 -48.6684 -48.6684 -48.6683 -48.6683 -48.4582 -48.4582 -48.4581 -48.4581 -21.7544 -21.7544 -16.9128 -16.9128 -16.8846 -16.8846 -14.1088 -14.1088 -14.0924 -14.0924 -14.0048 -14.0048 -13.9906 -13.9906 -12.4800 -12.4800 -12.4499 -12.4499 -8.3044 -8.3044 -6.2874 -6.2874 -6.2567 -6.2567 -2.9622 -2.9622 -2.7144 -2.7144 -1.3244 -1.3244 -1.1748 -1.1748 -0.8694 -0.8694 -0.8384 -0.8384 -0.7603 -0.7603 -0.6623 -0.6623 0.8896 0.8896 0.9633 0.9633 1.0286 1.0286 1.0733 1.0733 1.3016 1.3016 1.4492 1.4492 1.6215 1.6215 1.7868 1.7868 2.3821 2.3821 2.4677 2.4677 3.2981 3.2981 3.3434 3.3434 4.1982 4.1982 4.3200 4.3200 4.5718 4.5718 4.8465 4.8465 6.5443 6.5443 6.5896 6.5896 6.6699 6.6699 6.7694 6.7694 6.9015 6.9015 6.9952 6.9952 7.0854 7.0854 7.2007 7.2007 7.4160 7.4160 7.5359 7.5359 9.9350 9.9350 9.9753 9.9753 10.3888 10.3888 10.7672 10.7672 11.4674 11.4674 11.5491 11.5491 12.5709 12.5709 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 0.9979 0.9979 0.0912 0.0912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15899 PWs) bands (ev): -84.5991 -84.5991 -84.5990 -84.5990 -50.3170 -50.3170 -50.3169 -50.3169 -48.6684 -48.6684 -48.6683 -48.6683 -48.4581 -48.4581 -48.4580 -48.4580 -21.7544 -21.7544 -16.9116 -16.9116 -16.8858 -16.8858 -14.1061 -14.1061 -14.0958 -14.0958 -14.0033 -14.0033 -13.9922 -13.9922 -12.4770 -12.4770 -12.4522 -12.4522 -8.3044 -8.3044 -6.2872 -6.2872 -6.2569 -6.2569 -2.9796 -2.9796 -2.6943 -2.6943 -1.3120 -1.3120 -1.1653 -1.1653 -0.8963 -0.8963 -0.8421 -0.8421 -0.7325 -0.7325 -0.6836 -0.6836 0.9022 0.9022 0.9750 0.9750 0.9964 0.9964 1.1315 1.1315 1.3006 1.3006 1.3828 1.3828 1.6640 1.6640 1.7468 1.7468 2.3197 2.3197 2.4942 2.4942 3.2920 3.2920 3.3395 3.3395 4.2754 4.2754 4.3721 4.3721 4.5847 4.5847 4.7977 4.7977 6.5440 6.5440 6.5813 6.5813 6.6653 6.6653 6.7479 6.7479 6.8949 6.8949 6.9963 6.9963 7.0859 7.0859 7.2028 7.2028 7.4132 7.4132 7.5558 7.5558 9.8918 9.8918 9.9859 9.9859 10.5125 10.5125 10.7876 10.7876 11.4544 11.4544 11.5665 11.5665 12.2055 12.2055 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 0.9978 0.9978 0.0794 0.0794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15936 PWs) bands (ev): -84.5994 -84.5994 -84.5993 -84.5993 -50.3171 -50.3171 -50.3170 -50.3170 -48.6684 -48.6684 -48.6683 -48.6683 -48.4582 -48.4582 -48.4581 -48.4581 -21.7525 -21.7525 -16.8910 -16.8910 -16.8762 -16.8762 -14.1425 -14.1425 -14.1354 -14.1354 -14.0092 -14.0092 -13.9936 -13.9936 -12.4652 -12.4652 -12.4494 -12.4494 -8.3057 -8.3057 -6.2881 -6.2881 -6.2632 -6.2632 -2.6968 -2.6968 -2.5877 -2.5877 -1.4571 -1.4571 -1.3405 -1.3405 -0.8280 -0.8280 -0.8097 -0.8097 -0.6541 -0.6541 -0.5758 -0.5758 0.8611 0.8611 0.9151 0.9151 0.9386 0.9386 1.0102 1.0102 1.2115 1.2115 1.4882 1.4882 1.6312 1.6312 1.7323 1.7323 2.4032 2.4032 2.5215 2.5215 3.1601 3.1601 3.1932 3.1932 4.1907 4.1907 4.3298 4.3298 4.5243 4.5243 4.9001 4.9001 6.5598 6.5598 6.5994 6.5994 6.6621 6.6621 6.7526 6.7526 6.9332 6.9332 6.9815 6.9815 7.1373 7.1373 7.1708 7.1708 7.3089 7.3089 7.5195 7.5195 9.8702 9.8702 10.3392 10.3392 10.4675 10.4675 11.0629 11.0629 11.3948 11.3948 12.0585 12.0585 12.3001 12.3001 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 0.9139 0.9139 0.4740 0.4740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15939 PWs) bands (ev): -84.5994 -84.5994 -84.5993 -84.5993 -50.3171 -50.3171 -50.3170 -50.3170 -48.6684 -48.6684 -48.6684 -48.6684 -48.4582 -48.4582 -48.4582 -48.4582 -21.7525 -21.7525 -16.8879 -16.8879 -16.8790 -16.8790 -14.1433 -14.1433 -14.1360 -14.1360 -14.0078 -14.0078 -13.9950 -13.9950 -12.4610 -12.4610 -12.4519 -12.4519 -8.3060 -8.3060 -6.2884 -6.2884 -6.2632 -6.2632 -2.7198 -2.7198 -2.5702 -2.5702 -1.4245 -1.4245 -1.3177 -1.3177 -0.8531 -0.8531 -0.8457 -0.8457 -0.6549 -0.6549 -0.5734 -0.5734 0.8587 0.8587 0.9061 0.9061 0.9675 0.9675 1.0552 1.0552 1.2769 1.2769 1.3500 1.3500 1.6473 1.6473 1.7301 1.7301 2.3925 2.3925 2.4974 2.4974 3.1384 3.1384 3.1772 3.1772 4.2714 4.2714 4.3740 4.3740 4.5483 4.5483 4.8552 4.8552 6.5470 6.5470 6.6024 6.6024 6.6550 6.6550 6.7321 6.7321 6.9436 6.9436 6.9961 6.9961 7.1367 7.1367 7.1728 7.1728 7.3154 7.3154 7.5347 7.5347 9.8250 9.8250 10.3051 10.3051 10.5337 10.5337 11.0548 11.0548 11.3847 11.3847 12.0336 12.0336 12.4586 12.4586 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 0.9168 0.9168 0.4385 0.4385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15893 PWs) bands (ev): -84.5992 -84.5992 -84.5988 -84.5988 -50.3170 -50.3170 -50.3169 -50.3169 -48.6684 -48.6684 -48.6682 -48.6682 -48.4581 -48.4581 -48.4580 -48.4580 -21.7575 -21.7575 -16.9431 -16.9431 -16.9021 -16.9021 -14.0421 -14.0421 -14.0341 -14.0341 -13.9969 -13.9969 -13.9865 -13.9865 -12.4967 -12.4967 -12.4603 -12.4603 -8.3019 -8.3019 -6.2849 -6.2849 -6.2468 -6.2468 -3.2614 -3.2614 -2.9069 -2.9069 -1.1605 -1.1605 -1.0360 -1.0360 -0.9533 -0.9533 -0.9026 -0.9026 -0.8366 -0.8366 -0.8226 -0.8226 0.9778 0.9778 1.0515 1.0515 1.0873 1.0873 1.1619 1.1619 1.4364 1.4364 1.5604 1.5604 1.6591 1.6591 1.8167 1.8167 2.1398 2.1398 2.4236 2.4236 3.5723 3.5723 3.6011 3.6011 4.2796 4.2796 4.3960 4.3960 4.5842 4.5842 4.7063 4.7063 6.4824 6.4824 6.5723 6.5723 6.6580 6.6580 6.7371 6.7371 6.7864 6.7864 7.0521 7.0521 7.1518 7.1518 7.2411 7.2411 7.5080 7.5080 7.5728 7.5728 9.6281 9.6281 10.0369 10.0369 10.3684 10.3684 10.5316 10.5316 11.0847 11.0847 11.5840 11.5840 11.8648 11.8648 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 0.9998 0.9998 0.7851 0.7851 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15916 PWs) bands (ev): -84.5992 -84.5992 -84.5991 -84.5991 -50.3171 -50.3171 -50.3170 -50.3170 -48.6684 -48.6684 -48.6683 -48.6683 -48.4582 -48.4582 -48.4581 -48.4581 -21.7537 -21.7537 -16.9008 -16.9008 -16.8851 -16.8851 -14.1203 -14.1203 -14.1121 -14.1121 -14.0068 -14.0068 -13.9900 -13.9900 -12.4690 -12.4690 -12.4544 -12.4544 -8.3049 -8.3049 -6.2887 -6.2887 -6.2578 -6.2578 -2.9130 -2.9130 -2.6396 -2.6396 -1.3434 -1.3434 -1.1790 -1.1790 -0.8790 -0.8790 -0.8338 -0.8338 -0.7147 -0.7147 -0.6397 -0.6397 0.8505 0.8505 0.9295 0.9295 0.9944 0.9944 1.1156 1.1156 1.2591 1.2591 1.4007 1.4007 1.5896 1.5896 1.7645 1.7645 2.3846 2.3846 2.4648 2.4648 3.2675 3.2675 3.2921 3.2921 4.2426 4.2426 4.3665 4.3665 4.6160 4.6160 4.8109 4.8109 6.5038 6.5038 6.5831 6.5831 6.6811 6.6811 6.7849 6.7849 6.8897 6.8897 6.9796 6.9796 7.0894 7.0894 7.2188 7.2188 7.3942 7.3942 7.5630 7.5630 9.6558 9.6558 10.2964 10.2964 10.6264 10.6264 10.9753 10.9753 11.3612 11.3612 11.5366 11.5366 12.2072 12.2072 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 0.9972 0.9972 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15899 PWs) bands (ev): -84.5991 -84.5991 -84.5990 -84.5990 -50.3170 -50.3170 -50.3169 -50.3169 -48.6684 -48.6684 -48.6683 -48.6683 -48.4581 -48.4581 -48.4580 -48.4580 -21.7544 -21.7544 -16.9116 -16.9116 -16.8858 -16.8858 -14.1072 -14.1072 -14.0945 -14.0945 -14.0041 -14.0041 -13.9913 -13.9913 -12.4770 -12.4770 -12.4524 -12.4524 -8.3043 -8.3043 -6.2869 -6.2869 -6.2567 -6.2567 -2.9788 -2.9788 -2.6950 -2.6950 -1.3062 -1.3062 -1.1667 -1.1667 -0.9007 -0.9007 -0.8435 -0.8435 -0.7546 -0.7546 -0.6679 -0.6679 0.9402 0.9402 0.9595 0.9595 1.0094 1.0094 1.1241 1.1241 1.2261 1.2261 1.4494 1.4494 1.6486 1.6486 1.7732 1.7732 2.2925 2.2925 2.4858 2.4858 3.3099 3.3099 3.3314 3.3314 4.2592 4.2592 4.4159 4.4159 4.5310 4.5310 4.8279 4.8279 6.5443 6.5443 6.5813 6.5813 6.6655 6.6655 6.7507 6.7507 6.8945 6.8945 6.9955 6.9955 7.0967 7.0967 7.2026 7.2026 7.4201 7.4201 7.5484 7.5484 9.8675 9.8675 9.9860 9.9860 10.4591 10.4591 10.9322 10.9322 11.3298 11.3298 11.5315 11.5315 12.2605 12.2605 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 0.9952 0.9952 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2107 ( 15939 PWs) bands (ev): -84.5994 -84.5994 -84.5993 -84.5993 -50.3171 -50.3171 -50.3170 -50.3170 -48.6684 -48.6684 -48.6684 -48.6684 -48.4582 -48.4582 -48.4582 -48.4582 -21.7525 -21.7525 -16.8880 -16.8880 -16.8790 -16.8790 -14.1436 -14.1436 -14.1354 -14.1354 -14.0092 -14.0092 -13.9936 -13.9936 -12.4611 -12.4611 -12.4522 -12.4522 -8.3058 -8.3058 -6.2879 -6.2879 -6.2631 -6.2631 -2.7173 -2.7173 -2.5712 -2.5712 -1.4202 -1.4202 -1.3221 -1.3221 -0.8609 -0.8609 -0.8513 -0.8513 -0.6737 -0.6737 -0.5529 -0.5529 0.8814 0.8814 0.9260 0.9260 0.9642 0.9642 1.0946 1.0946 1.1345 1.1345 1.4388 1.4388 1.6422 1.6422 1.7480 1.7480 2.3976 2.3976 2.4442 2.4442 3.1628 3.1628 3.1702 3.1702 4.2383 4.2383 4.4108 4.4108 4.5252 4.5252 4.8820 4.8820 6.5560 6.5560 6.5972 6.5972 6.6591 6.6591 6.7359 6.7359 6.9429 6.9429 6.9940 6.9940 7.1420 7.1420 7.1744 7.1744 7.3218 7.3218 7.5304 7.5304 9.8024 9.8024 10.3023 10.3023 10.5277 10.5277 11.0452 11.0452 11.3813 11.3813 12.0282 12.0282 12.3524 12.3524 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 0.8820 0.8820 0.4083 0.4083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1694 ev ! total energy = -912.20858637 Ry Harris-Foulkes estimate = -912.20858637 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -770.57765203 Ry hartree contribution = 431.25703791 Ry xc contribution = -148.74958610 Ry ewald contribution = -424.13740700 Ry smearing contrib. (-TS) = -0.00097916 Ry convergence has been achieved in 17 iterations Writing output data file BaCo2xPO4x2.save init_run : 3.51s CPU 3.74s WALL ( 1 calls) electrons : 183.53s CPU 186.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.94s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 159.11s CPU 160.26s WALL ( 17 calls) sum_band : 21.80s CPU 22.85s WALL ( 17 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.12s WALL ( 18 calls) newd : 2.35s CPU 3.44s WALL ( 18 calls) mix_rho : 0.17s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.67s WALL ( 490 calls) cegterg : 149.74s CPU 150.78s WALL ( 238 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.16s WALL ( 238 calls) addusdens : 1.27s CPU 2.17s WALL ( 17 calls) Called by *egterg: h_psi : 96.75s CPU 97.45s WALL ( 1041 calls) s_psi : 7.12s CPU 7.11s WALL ( 1041 calls) g_psi : 0.26s CPU 0.27s WALL ( 789 calls) cdiaghg : 24.81s CPU 25.03s WALL ( 1027 calls) cegterg:over : 8.15s CPU 8.17s WALL ( 789 calls) cegterg:upda : 7.25s CPU 7.30s WALL ( 789 calls) cegterg:last : 2.59s CPU 2.62s WALL ( 238 calls) cdiaghg:chol : 1.57s CPU 1.55s WALL ( 1027 calls) cdiaghg:inve : 1.22s CPU 1.20s WALL ( 1027 calls) cdiaghg:para : 2.11s CPU 2.13s WALL ( 2054 calls) Called by h_psi: h_psi:vloc : 79.87s CPU 80.55s WALL ( 1041 calls) h_psi:vnl : 16.26s CPU 16.27s WALL ( 1041 calls) add_vuspsi : 8.06s CPU 8.13s WALL ( 1041 calls) General routines calbec : 11.08s CPU 11.09s WALL ( 1279 calls) fft : 0.33s CPU 0.31s WALL ( 542 calls) ffts : 0.04s CPU 0.06s WALL ( 140 calls) fftw : 89.26s CPU 90.00s WALL ( 367228 calls) interpolate : 0.13s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 26.35s CPU 26.70s WALL ( 367910 calls) PWSCF : 3m13.12s CPU 3m18.61s WALL This run was terminated on: 13:59: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=