Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:31: 5 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 42 11 5671 2494 343 Max 74 43 12 5677 2519 350 Sum 5263 3061 817 408511 180613 24901 bravais-lattice index = 14 lattice parameter (alat) = 14.2693 a.u. unit-cell volume = 4149.7194 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 47.0000 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)= 14.269321 celldm(2)= 1.005297 celldm(3)= 1.420739 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.005297 0.000000 ) a(3) = ( 0.000000 0.000000 1.420739 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.994731 -0.000000 ) b(3) = ( 0.000000 0.000000 0.703859 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( -0.7103695 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7103695 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2346197), wk = 0.0740741 k( 3) = ( 0.0000000 0.3315769 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3315769 0.2346197), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2346197), wk = 0.1481481 k( 7) = ( 0.3333333 0.3315769 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3315769 0.2346197), wk = 0.1481481 k( 9) = ( -0.3333333 0.3315769 0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 0.3315769 -0.2346197), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 408511 G-vectors FFT dimensions: ( 81, 90, 120) Smooth grid: 180613 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.89 Mb ( 646, 192) NL pseudopotentials 2.62 Mb ( 323, 532) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5677) G-vector shells 0.02 Mb ( 2875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.57 Mb ( 646, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.12 Mb ( 532, 2, 192) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 159.79272, renormalised to 160.00000 Starting wfc are 184 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 8.9 secs per-process dynamical memory: 88.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 33.1 secs total energy = -929.02023832 Ry Harris-Foulkes estimate = -932.42780086 Ry estimated scf accuracy < 4.31092283 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 5.6 total cpu time spent up to now is 57.6 secs total energy = -925.28054009 Ry Harris-Foulkes estimate = -936.08180885 Ry estimated scf accuracy < 36.42367105 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.6 total cpu time spent up to now is 76.8 secs total energy = -931.67220657 Ry Harris-Foulkes estimate = -931.91406081 Ry estimated scf accuracy < 0.95855098 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 2.2 total cpu time spent up to now is 91.5 secs total energy = -931.70641676 Ry Harris-Foulkes estimate = -931.73990656 Ry estimated scf accuracy < 0.34598182 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.2 total cpu time spent up to now is 104.9 secs total energy = -931.61072230 Ry Harris-Foulkes estimate = -931.71116111 Ry estimated scf accuracy < 0.23929031 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 4.8 total cpu time spent up to now is 123.1 secs total energy = -931.65167726 Ry Harris-Foulkes estimate = -931.65220697 Ry estimated scf accuracy < 0.00229260 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.43E-06, avg # of iterations = 10.4 total cpu time spent up to now is 160.7 secs total energy = -931.65375871 Ry Harris-Foulkes estimate = -931.65396155 Ry estimated scf accuracy < 0.00075027 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 2.7 total cpu time spent up to now is 176.2 secs total energy = -931.65379957 Ry Harris-Foulkes estimate = -931.65382762 Ry estimated scf accuracy < 0.00011176 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 3.7 total cpu time spent up to now is 195.4 secs total energy = -931.65382334 Ry Harris-Foulkes estimate = -931.65383546 Ry estimated scf accuracy < 0.00003627 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 2.7 total cpu time spent up to now is 211.6 secs total energy = -931.65382754 Ry Harris-Foulkes estimate = -931.65383097 Ry estimated scf accuracy < 0.00000912 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 228.8 secs total energy = -931.65382888 Ry Harris-Foulkes estimate = -931.65382928 Ry estimated scf accuracy < 0.00000083 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 3.1 total cpu time spent up to now is 248.0 secs total energy = -931.65382910 Ry Harris-Foulkes estimate = -931.65382924 Ry estimated scf accuracy < 0.00000040 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 265.9 secs total energy = -931.65382916 Ry Harris-Foulkes estimate = -931.65382920 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 4.0 total cpu time spent up to now is 286.3 secs total energy = -931.65382917 Ry Harris-Foulkes estimate = -931.65382920 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.3 total cpu time spent up to now is 303.2 secs total energy = -931.65382918 Ry Harris-Foulkes estimate = -931.65382919 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-12, avg # of iterations = 3.4 total cpu time spent up to now is 321.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22537 PWs) bands (ev): -19.4839 -19.4839 -19.3873 -19.3873 -19.3158 -19.3158 -19.3133 -19.3133 -19.3064 -19.3064 -19.2988 -19.2988 -19.2934 -19.2934 -19.2854 -19.2854 -19.2803 -19.2803 -19.2256 -19.2256 -19.2109 -19.2109 -19.2057 -19.2057 -9.5291 -9.5291 -9.3112 -9.3112 -9.0695 -9.0695 -8.8414 -8.8414 -6.2745 -6.2745 -6.2641 -6.2641 -6.2496 -6.2496 -6.1263 -6.1263 -6.1133 -6.1133 -6.0912 -6.0912 -6.0865 -6.0865 -5.8951 -5.8951 -5.8600 -5.8600 -5.6815 -5.6815 -5.6603 -5.6603 -5.5310 -5.5310 -4.6600 -4.6600 -4.5698 -4.5698 -4.4989 -4.4989 -4.3094 -4.3094 -4.2830 -4.2830 -4.2401 -4.2401 -4.1701 -4.1701 -4.1381 -4.1381 -4.0888 -4.0888 -4.0156 -4.0156 -4.0052 -4.0052 -3.9523 -3.9523 -3.9292 -3.9292 -3.8751 -3.8751 -3.8113 -3.8113 -3.7023 -3.7023 -3.6550 -3.6550 -3.6148 -3.6148 -3.6146 -3.6146 -3.5476 -3.5476 -3.5184 -3.5184 -3.5147 -3.5147 -3.5010 -3.5010 -3.4957 -3.4957 1.6415 1.6415 1.8579 1.8579 2.0286 2.0286 2.0845 2.0845 4.6575 4.6575 4.6972 4.6972 4.7229 4.7229 4.8133 4.8133 4.8870 4.8870 4.9991 4.9991 5.9169 5.9169 6.0252 6.0252 6.0893 6.0893 6.1188 6.1188 6.1377 6.1377 6.1940 6.1940 6.7963 6.7963 7.6344 7.6344 7.6804 7.6804 7.8039 7.8039 7.9583 7.9583 8.0646 8.0646 8.4505 8.4505 8.5949 8.5949 8.6730 8.6730 8.6858 8.6858 8.7652 8.7652 8.8121 8.8121 8.9103 8.9103 9.0179 9.0179 9.3430 9.3430 9.4364 9.4364 9.6331 9.6331 9.7822 9.7822 9.8206 9.8206 9.8426 9.8426 9.8587 9.8587 9.9109 9.9109 10.1759 10.1759 10.3442 10.3442 10.3813 10.3813 10.4875 10.4875 10.7166 10.7166 10.7499 10.7499 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9740 0.9740 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2346 ( 22570 PWs) bands (ev): -19.4672 -19.4672 -19.4240 -19.4240 -19.3115 -19.3115 -19.3081 -19.3081 -19.2979 -19.2979 -19.2948 -19.2948 -19.2842 -19.2842 -19.2816 -19.2816 -19.2802 -19.2802 -19.2405 -19.2405 -19.2095 -19.2095 -19.2069 -19.2069 -9.4778 -9.4778 -9.3691 -9.3691 -9.0170 -9.0170 -8.9034 -8.9034 -6.2634 -6.2634 -6.2540 -6.2540 -6.1989 -6.1989 -6.1093 -6.1093 -6.1062 -6.1062 -6.0985 -6.0985 -6.0884 -6.0884 -6.0309 -6.0309 -5.7599 -5.7599 -5.6895 -5.6895 -5.6430 -5.6430 -5.5685 -5.5685 -4.5999 -4.5999 -4.5202 -4.5202 -4.5148 -4.5148 -4.4056 -4.4056 -4.2610 -4.2610 -4.2315 -4.2315 -4.1933 -4.1933 -4.1218 -4.1218 -4.0846 -4.0846 -4.0196 -4.0196 -3.9959 -3.9959 -3.9557 -3.9557 -3.9446 -3.9446 -3.8778 -3.8778 -3.7659 -3.7659 -3.6843 -3.6843 -3.6551 -3.6551 -3.6217 -3.6217 -3.5875 -3.5875 -3.5713 -3.5713 -3.5477 -3.5477 -3.5376 -3.5376 -3.5238 -3.5238 -3.5179 -3.5179 1.7343 1.7343 1.9109 1.9109 1.9292 1.9292 2.0255 2.0255 4.6993 4.6993 4.7611 4.7611 4.7801 4.7801 4.8415 4.8415 4.9846 4.9846 5.2529 5.2529 5.5888 5.5888 5.8179 5.8179 6.0482 6.0482 6.0984 6.0984 6.1090 6.1090 6.1605 6.1605 7.0964 7.0964 7.7949 7.7949 7.8274 7.8274 7.8642 7.8642 7.8764 7.8764 8.1333 8.1333 8.2180 8.2180 8.2257 8.2257 8.2560 8.2560 8.3292 8.3292 8.4447 8.4447 8.6411 8.6411 9.2057 9.2057 9.2326 9.2326 9.5264 9.5264 9.6222 9.6222 9.6654 9.6654 9.8763 9.8763 9.9099 9.9099 9.9521 9.9521 10.1034 10.1034 10.1229 10.1229 10.2661 10.2661 10.2886 10.2886 10.4460 10.4460 10.6382 10.6382 10.7907 10.7907 10.8878 10.8878 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.0000 ( 22577 PWs) bands (ev): -19.4517 -19.4517 -19.3765 -19.3765 -19.3610 -19.3610 -19.3131 -19.3131 -19.3083 -19.3083 -19.3075 -19.3075 -19.2774 -19.2774 -19.2717 -19.2717 -19.2507 -19.2507 -19.2332 -19.2332 -19.2306 -19.2306 -19.2279 -19.2279 -9.4214 -9.4214 -9.2032 -9.2032 -9.1918 -9.1918 -8.9689 -8.9689 -6.2358 -6.2358 -6.1741 -6.1741 -6.1617 -6.1617 -6.1512 -6.1512 -6.1126 -6.1126 -6.0755 -6.0755 -6.0267 -6.0267 -5.9880 -5.9880 -5.7626 -5.7626 -5.7280 -5.7280 -5.7048 -5.7048 -5.6099 -5.6099 -4.5436 -4.5436 -4.4667 -4.4667 -4.3537 -4.3537 -4.3104 -4.3104 -4.2787 -4.2787 -4.2315 -4.2315 -4.2033 -4.2033 -4.1874 -4.1874 -4.1425 -4.1425 -4.0488 -4.0488 -4.0158 -4.0158 -4.0026 -4.0026 -3.8880 -3.8880 -3.8305 -3.8305 -3.8164 -3.8164 -3.7182 -3.7182 -3.7004 -3.7004 -3.6686 -3.6686 -3.6454 -3.6454 -3.6312 -3.6312 -3.6036 -3.6036 -3.5852 -3.5852 -3.5557 -3.5557 -3.5387 -3.5387 1.8020 1.8020 1.9320 1.9320 2.0430 2.0430 2.0482 2.0482 4.7769 4.7769 4.9185 4.9185 5.0112 5.0112 5.0268 5.0268 5.1609 5.1609 5.1791 5.1791 5.6545 5.6545 5.7312 5.7312 5.7762 5.7762 5.8523 5.8523 5.9759 5.9759 6.0777 6.0777 7.1669 7.1669 7.3926 7.3926 7.4898 7.4898 7.7543 7.7543 7.9068 7.9068 7.9152 7.9152 7.9372 7.9372 8.0126 8.0126 8.0904 8.0904 8.3528 8.3528 8.4515 8.4515 8.6331 8.6331 9.2708 9.2708 9.5791 9.5791 9.6969 9.6969 9.9390 9.9390 9.9567 9.9567 9.9919 9.9919 10.1346 10.1346 10.2440 10.2440 10.2872 10.2872 10.4610 10.4610 10.4718 10.4719 10.5597 10.5597 10.6013 10.6013 10.6917 10.6917 10.7188 10.7188 10.7715 10.7716 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.2346 ( 22606 PWs) bands (ev): -19.4367 -19.4367 -19.3972 -19.3972 -19.3667 -19.3667 -19.3409 -19.3409 -19.2791 -19.2791 -19.2778 -19.2778 -19.2759 -19.2759 -19.2731 -19.2731 -19.2577 -19.2577 -19.2436 -19.2436 -19.2319 -19.2319 -19.2291 -19.2291 -9.3701 -9.3701 -9.2608 -9.2608 -9.1408 -9.1408 -9.0293 -9.0293 -6.1997 -6.1997 -6.1770 -6.1770 -6.1430 -6.1430 -6.1328 -6.1328 -6.1130 -6.1130 -6.0624 -6.0624 -6.0411 -6.0411 -6.0278 -6.0278 -5.7466 -5.7466 -5.7239 -5.7239 -5.6985 -5.6985 -5.6418 -5.6418 -4.4887 -4.4887 -4.4237 -4.4237 -4.3534 -4.3534 -4.3114 -4.3114 -4.3076 -4.3076 -4.2582 -4.2582 -4.1986 -4.1986 -4.1521 -4.1521 -4.1112 -4.1112 -4.0768 -4.0768 -4.0409 -4.0409 -4.0206 -4.0206 -3.8888 -3.8888 -3.8793 -3.8793 -3.7993 -3.7993 -3.7475 -3.7475 -3.6976 -3.6976 -3.6847 -3.6847 -3.6639 -3.6639 -3.6101 -3.6101 -3.5963 -3.5963 -3.5831 -3.5831 -3.5564 -3.5564 -3.5428 -3.5428 1.8618 1.8618 1.9612 1.9612 1.9828 1.9828 2.0197 2.0197 5.0256 5.0256 5.0597 5.0597 5.0750 5.0750 5.1230 5.1230 5.1319 5.1319 5.1911 5.1911 5.6420 5.6420 5.6839 5.6839 5.7192 5.7192 5.7666 5.7666 5.7792 5.7792 5.8258 5.8258 7.2446 7.2446 7.3660 7.3660 7.4890 7.4890 7.5323 7.5323 7.7311 7.7311 8.0367 8.0367 8.0612 8.0612 8.1602 8.1602 8.2521 8.2521 8.3207 8.3207 8.4412 8.4412 8.4661 8.4661 9.4911 9.4911 9.5201 9.5201 9.6553 9.6553 9.9000 9.9000 9.9276 9.9276 10.0463 10.0463 10.1176 10.1176 10.1827 10.1827 10.3177 10.3177 10.3367 10.3367 10.4611 10.4611 10.5479 10.5479 10.5833 10.5833 10.7682 10.7682 10.7957 10.7957 10.9032 10.9034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 22579 PWs) bands (ev): -19.4534 -19.4534 -19.3811 -19.3811 -19.3642 -19.3642 -19.3172 -19.3172 -19.3132 -19.3132 -19.3086 -19.3086 -19.2672 -19.2672 -19.2618 -19.2618 -19.2558 -19.2558 -19.2321 -19.2321 -19.2298 -19.2298 -19.2245 -19.2245 -9.4230 -9.4230 -9.2047 -9.2047 -9.1937 -9.1937 -8.9708 -8.9708 -6.2330 -6.2330 -6.1817 -6.1817 -6.1663 -6.1663 -6.1593 -6.1593 -6.1182 -6.1182 -6.0779 -6.0779 -6.0398 -6.0398 -5.9912 -5.9912 -5.7622 -5.7622 -5.7192 -5.7192 -5.6992 -5.6992 -5.6088 -5.6088 -4.5241 -4.5241 -4.4964 -4.4964 -4.3779 -4.3779 -4.3072 -4.3072 -4.3019 -4.3019 -4.2314 -4.2314 -4.2182 -4.2182 -4.1922 -4.1922 -4.1502 -4.1502 -4.0388 -4.0388 -4.0150 -4.0150 -3.9667 -3.9667 -3.8707 -3.8707 -3.8238 -3.8238 -3.7938 -3.7938 -3.7068 -3.7068 -3.6928 -3.6928 -3.6802 -3.6802 -3.6352 -3.6352 -3.6213 -3.6213 -3.5930 -3.5930 -3.5647 -3.5647 -3.5570 -3.5570 -3.5194 -3.5194 1.8152 1.8152 1.9393 1.9393 2.0283 2.0283 2.0416 2.0416 4.7669 4.7669 4.9024 4.9024 4.9775 4.9775 5.0455 5.0455 5.1318 5.1318 5.1901 5.1901 5.6605 5.6605 5.7087 5.7087 5.7881 5.7881 5.8134 5.8134 5.9713 5.9713 6.0764 6.0764 7.1287 7.1287 7.3626 7.3626 7.6308 7.6308 7.7219 7.7219 7.7617 7.7617 7.8280 7.8280 7.9041 7.9041 7.9561 7.9561 8.1324 8.1324 8.2991 8.2991 8.3962 8.3962 8.5772 8.5772 9.1456 9.1456 9.5508 9.5508 9.5663 9.5663 9.7536 9.7536 9.8719 9.8719 9.9156 9.9156 9.9325 9.9325 10.0406 10.0406 10.2317 10.2317 10.3942 10.3942 10.6248 10.6248 10.6568 10.6568 10.6726 10.6726 10.9045 10.9045 10.9423 10.9423 11.0126 11.0126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2346 ( 22611 PWs) bands (ev): -19.4385 -19.4385 -19.3994 -19.3994 -19.3714 -19.3714 -19.3459 -19.3459 -19.2829 -19.2829 -19.2804 -19.2804 -19.2659 -19.2659 -19.2638 -19.2638 -19.2619 -19.2619 -19.2449 -19.2449 -19.2283 -19.2283 -19.2257 -19.2257 -9.3717 -9.3717 -9.2624 -9.2624 -9.1426 -9.1426 -9.0311 -9.0311 -6.2002 -6.2002 -6.1837 -6.1837 -6.1479 -6.1479 -6.1431 -6.1431 -6.1116 -6.1116 -6.0685 -6.0685 -6.0494 -6.0494 -6.0335 -6.0335 -5.7443 -5.7443 -5.7178 -5.7178 -5.6931 -5.6931 -5.6396 -5.6396 -4.4843 -4.4843 -4.4314 -4.4314 -4.3828 -4.3828 -4.3466 -4.3466 -4.2953 -4.2953 -4.2580 -4.2580 -4.2106 -4.2106 -4.1647 -4.1647 -4.1251 -4.1251 -4.0634 -4.0634 -4.0302 -4.0302 -4.0096 -4.0096 -3.8676 -3.8676 -3.8434 -3.8434 -3.7736 -3.7736 -3.7273 -3.7273 -3.6936 -3.6936 -3.6827 -3.6827 -3.6609 -3.6609 -3.6357 -3.6357 -3.5844 -3.5844 -3.5586 -3.5586 -3.5430 -3.5430 -3.5331 -3.5331 1.8691 1.8691 1.9649 1.9649 1.9767 1.9767 2.0177 2.0177 4.9959 4.9959 5.0594 5.0594 5.0754 5.0754 5.0811 5.0811 5.1521 5.1521 5.1841 5.1841 5.6412 5.6412 5.6934 5.6934 5.7200 5.7200 5.7337 5.7337 5.7728 5.7728 5.8039 5.8039 7.1813 7.1813 7.3321 7.3321 7.4343 7.4343 7.5133 7.5133 7.8375 7.8375 7.8573 7.8573 8.0386 8.0386 8.1295 8.1295 8.2641 8.2641 8.3109 8.3109 8.4214 8.4214 8.4481 8.4481 9.3772 9.3772 9.4153 9.4153 9.5886 9.5886 9.7763 9.7763 9.8881 9.8881 9.9339 9.9339 10.0021 10.0021 10.0180 10.0180 10.1341 10.1341 10.3276 10.3276 10.5933 10.5933 10.6361 10.6361 10.6636 10.6636 10.7521 10.7521 10.9122 10.9122 11.0492 11.0492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316-0.0000 ( 22561 PWs) bands (ev): -19.4272 -19.4272 -19.3837 -19.3837 -19.3390 -19.3390 -19.3120 -19.3120 -19.3098 -19.3098 -19.2950 -19.2950 -19.2947 -19.2947 -19.2875 -19.2875 -19.2672 -19.2672 -19.2480 -19.2480 -19.2288 -19.2288 -19.2189 -19.2189 -9.3621 -9.3621 -9.2477 -9.2477 -9.1410 -9.1410 -9.0241 -9.0241 -6.2560 -6.2560 -6.2121 -6.2121 -6.1391 -6.1391 -6.1059 -6.1059 -6.0792 -6.0792 -6.0298 -6.0298 -6.0271 -6.0271 -5.9599 -5.9599 -5.7964 -5.7964 -5.7583 -5.7583 -5.7146 -5.7146 -5.6518 -5.6518 -4.5145 -4.5145 -4.4369 -4.4369 -4.4163 -4.4163 -4.3030 -4.3030 -4.2300 -4.2300 -4.1965 -4.1965 -4.1859 -4.1859 -4.1137 -4.1137 -4.1032 -4.1032 -4.0803 -4.0803 -4.0513 -4.0513 -4.0139 -4.0139 -3.9260 -3.9260 -3.8692 -3.8692 -3.8161 -3.8161 -3.7855 -3.7855 -3.6913 -3.6913 -3.6677 -3.6677 -3.6408 -3.6408 -3.6340 -3.6340 -3.6223 -3.6223 -3.6050 -3.6050 -3.5855 -3.5855 -3.5574 -3.5574 1.9279 1.9279 2.0006 2.0006 2.0554 2.0554 2.0603 2.0603 4.7926 4.7926 4.8157 4.8157 4.8742 4.8742 4.9667 4.9667 5.1175 5.1175 5.2641 5.2641 5.6080 5.6080 5.7279 5.7279 5.9689 5.9689 6.0121 6.0121 6.0460 6.0460 6.0934 6.0934 7.0137 7.0137 7.1258 7.1258 7.3890 7.3890 7.6674 7.6674 7.7066 7.7066 7.8074 7.8074 7.9154 7.9154 7.9678 7.9678 7.9976 7.9976 8.0606 8.0606 8.1813 8.1813 8.2764 8.2764 9.6404 9.6404 9.6613 9.6613 9.7816 9.7816 9.9488 9.9488 10.0717 10.0717 10.1738 10.1738 10.3025 10.3025 10.3250 10.3250 10.5326 10.5326 10.6031 10.6031 10.6563 10.6563 10.6959 10.6959 10.8153 10.8153 10.8445 10.8445 10.8871 10.8871 11.0736 11.0737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316 0.2346 ( 22562 PWs) bands (ev): -19.4133 -19.4133 -19.3764 -19.3764 -19.3721 -19.3721 -19.3420 -19.3420 -19.2941 -19.2941 -19.2913 -19.2913 -19.2818 -19.2818 -19.2682 -19.2682 -19.2626 -19.2626 -19.2445 -19.2445 -19.2374 -19.2374 -19.2282 -19.2282 -9.3105 -9.3105 -9.2035 -9.2035 -9.1923 -9.1923 -9.0842 -9.0842 -6.2156 -6.2156 -6.1818 -6.1818 -6.1554 -6.1554 -6.1320 -6.1320 -6.0486 -6.0486 -6.0331 -6.0331 -6.0269 -6.0269 -5.9856 -5.9856 -5.7748 -5.7748 -5.7575 -5.7575 -5.7164 -5.7164 -5.6790 -5.6790 -4.4519 -4.4519 -4.3975 -4.3975 -4.3733 -4.3733 -4.3228 -4.3228 -4.2490 -4.2490 -4.2277 -4.2277 -4.1983 -4.1983 -4.1494 -4.1494 -4.1250 -4.1250 -4.1142 -4.1142 -4.0345 -4.0345 -4.0145 -4.0145 -3.8916 -3.8916 -3.8462 -3.8462 -3.8075 -3.8075 -3.7754 -3.7754 -3.7028 -3.7028 -3.6844 -3.6844 -3.6738 -3.6738 -3.6518 -3.6518 -3.6237 -3.6237 -3.6044 -3.6044 -3.5846 -3.5846 -3.5689 -3.5689 1.9619 1.9619 2.0148 2.0148 2.0283 2.0283 2.0432 2.0432 4.8375 4.8375 4.9146 4.9146 5.0756 5.0756 5.1322 5.1322 5.1704 5.1704 5.2333 5.2333 5.6279 5.6279 5.6561 5.6561 5.7199 5.7199 5.7441 5.7441 6.0017 6.0017 6.0545 6.0545 7.1722 7.1722 7.2214 7.2214 7.3618 7.3618 7.5476 7.5476 7.6079 7.6079 7.6757 7.6757 7.8673 7.8673 7.9111 7.9111 8.0108 8.0108 8.0835 8.0835 8.2593 8.2593 8.3104 8.3104 9.5931 9.5931 9.8077 9.8077 9.8640 9.8640 9.9461 9.9461 10.0561 10.0561 10.1692 10.1692 10.2671 10.2671 10.2880 10.2880 10.4454 10.4454 10.5148 10.5148 10.5992 10.5992 10.6854 10.6854 10.7377 10.7377 10.8144 10.8144 11.0098 11.0098 11.0316 11.0316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3316 0.0000 ( 22561 PWs) bands (ev): -19.4272 -19.4272 -19.3837 -19.3837 -19.3390 -19.3390 -19.3120 -19.3120 -19.3098 -19.3098 -19.2950 -19.2950 -19.2947 -19.2947 -19.2875 -19.2875 -19.2672 -19.2672 -19.2480 -19.2480 -19.2288 -19.2288 -19.2189 -19.2189 -9.3621 -9.3621 -9.2477 -9.2477 -9.1410 -9.1410 -9.0241 -9.0241 -6.2560 -6.2560 -6.2121 -6.2121 -6.1391 -6.1391 -6.1059 -6.1059 -6.0792 -6.0792 -6.0298 -6.0298 -6.0271 -6.0271 -5.9599 -5.9599 -5.7964 -5.7964 -5.7583 -5.7583 -5.7146 -5.7146 -5.6518 -5.6518 -4.5145 -4.5145 -4.4369 -4.4369 -4.4163 -4.4163 -4.3030 -4.3030 -4.2300 -4.2300 -4.1965 -4.1965 -4.1859 -4.1859 -4.1137 -4.1137 -4.1032 -4.1032 -4.0803 -4.0803 -4.0513 -4.0513 -4.0139 -4.0139 -3.9260 -3.9260 -3.8692 -3.8692 -3.8161 -3.8161 -3.7855 -3.7855 -3.6913 -3.6913 -3.6677 -3.6677 -3.6408 -3.6408 -3.6340 -3.6340 -3.6223 -3.6223 -3.6050 -3.6050 -3.5855 -3.5855 -3.5574 -3.5574 1.9279 1.9279 2.0006 2.0006 2.0554 2.0554 2.0603 2.0603 4.7926 4.7926 4.8157 4.8157 4.8742 4.8742 4.9667 4.9667 5.1175 5.1175 5.2641 5.2641 5.6080 5.6080 5.7279 5.7279 5.9689 5.9689 6.0121 6.0121 6.0460 6.0460 6.0934 6.0934 7.0137 7.0137 7.1258 7.1258 7.3890 7.3890 7.6674 7.6674 7.7065 7.7065 7.8074 7.8074 7.9154 7.9154 7.9678 7.9678 7.9976 7.9976 8.0606 8.0606 8.1813 8.1813 8.2764 8.2764 9.6403 9.6403 9.6613 9.6613 9.7816 9.7816 9.9488 9.9488 10.0716 10.0716 10.1738 10.1738 10.3025 10.3025 10.3250 10.3250 10.5326 10.5326 10.6031 10.6031 10.6563 10.6563 10.6959 10.6959 10.8153 10.8153 10.8445 10.8445 10.8871 10.8871 11.0736 11.0736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3316-0.2346 ( 22562 PWs) bands (ev): -19.4133 -19.4133 -19.3764 -19.3764 -19.3721 -19.3721 -19.3420 -19.3420 -19.2941 -19.2941 -19.2913 -19.2913 -19.2818 -19.2818 -19.2682 -19.2682 -19.2626 -19.2626 -19.2445 -19.2445 -19.2374 -19.2374 -19.2282 -19.2282 -9.3105 -9.3105 -9.2035 -9.2035 -9.1923 -9.1923 -9.0842 -9.0842 -6.2156 -6.2156 -6.1818 -6.1818 -6.1554 -6.1554 -6.1320 -6.1320 -6.0486 -6.0486 -6.0331 -6.0331 -6.0269 -6.0269 -5.9856 -5.9856 -5.7748 -5.7748 -5.7575 -5.7575 -5.7164 -5.7164 -5.6790 -5.6790 -4.4519 -4.4519 -4.3975 -4.3975 -4.3733 -4.3733 -4.3228 -4.3228 -4.2490 -4.2490 -4.2277 -4.2277 -4.1983 -4.1983 -4.1494 -4.1494 -4.1250 -4.1250 -4.1142 -4.1142 -4.0345 -4.0345 -4.0145 -4.0145 -3.8916 -3.8916 -3.8462 -3.8462 -3.8075 -3.8075 -3.7754 -3.7754 -3.7028 -3.7028 -3.6844 -3.6844 -3.6738 -3.6738 -3.6518 -3.6518 -3.6237 -3.6237 -3.6044 -3.6044 -3.5846 -3.5846 -3.5689 -3.5689 1.9619 1.9619 2.0149 2.0149 2.0283 2.0283 2.0432 2.0432 4.8375 4.8375 4.9146 4.9146 5.0756 5.0756 5.1322 5.1322 5.1704 5.1704 5.2333 5.2333 5.6279 5.6279 5.6561 5.6561 5.7199 5.7199 5.7441 5.7441 6.0017 6.0017 6.0545 6.0545 7.1722 7.1722 7.2214 7.2214 7.3618 7.3618 7.5476 7.5476 7.6079 7.6079 7.6757 7.6757 7.8673 7.8673 7.9111 7.9111 8.0108 8.0108 8.0835 8.0835 8.2593 8.2593 8.3104 8.3104 9.5931 9.5931 9.8077 9.8077 9.8640 9.8640 9.9461 9.9461 10.0561 10.0561 10.1692 10.1692 10.2671 10.2671 10.2880 10.2880 10.4454 10.4454 10.5148 10.5148 10.5992 10.5992 10.6854 10.6854 10.7377 10.7377 10.8144 10.8144 11.0099 11.0099 11.0316 11.0317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8614 ev ! total energy = -931.65382919 Ry Harris-Foulkes estimate = -931.65382919 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.32796841 Ry hartree contribution = 148.06477936 Ry xc contribution = -300.66074642 Ry ewald contribution = -625.72987513 Ry smearing contrib. (-TS) = -0.00001858 Ry convergence has been achieved in 16 iterations Writing output data file Ba3GeO.save init_run : 5.56s CPU 5.69s WALL ( 1 calls) electrons : 308.94s CPU 312.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 4.80s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 268.82s CPU 270.56s WALL ( 16 calls) sum_band : 35.70s CPU 36.78s WALL ( 16 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 17 calls) v_h : 0.02s CPU 0.03s WALL ( 17 calls) v_xc : 0.27s CPU 0.27s WALL ( 17 calls) newd : 3.76s CPU 4.67s WALL ( 17 calls) mix_rho : 0.32s CPU 0.31s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.53s WALL ( 330 calls) cegterg : 259.35s CPU 260.95s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.81s CPU 2.82s WALL ( 160 calls) addusdens : 1.58s CPU 2.44s WALL ( 16 calls) Called by *egterg: h_psi : 156.70s CPU 158.03s WALL ( 825 calls) s_psi : 16.85s CPU 16.82s WALL ( 825 calls) g_psi : 0.20s CPU 0.20s WALL ( 655 calls) cdiaghg : 60.64s CPU 60.85s WALL ( 815 calls) cegterg:over : 10.97s CPU 11.00s WALL ( 655 calls) cegterg:upda : 8.48s CPU 8.51s WALL ( 655 calls) cegterg:last : 3.66s CPU 3.68s WALL ( 166 calls) cdiaghg:chol : 2.71s CPU 2.68s WALL ( 815 calls) cdiaghg:inve : 2.07s CPU 2.14s WALL ( 815 calls) cdiaghg:para : 4.61s CPU 4.61s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 127.24s CPU 128.66s WALL ( 825 calls) h_psi:vnl : 28.96s CPU 28.90s WALL ( 825 calls) add_vuspsi : 14.74s CPU 14.76s WALL ( 825 calls) General routines calbec : 19.44s CPU 19.37s WALL ( 985 calls) fft : 0.88s CPU 0.89s WALL ( 511 calls) ffts : 0.12s CPU 0.12s WALL ( 132 calls) fftw : 145.65s CPU 147.43s WALL ( 385904 calls) interpolate : 0.32s CPU 0.32s WALL ( 132 calls) Parallel routines fft_scatter : 90.96s CPU 92.27s WALL ( 386547 calls) PWSCF : 5m24.74s CPU 5m31.87s WALL This run was terminated on: 22:36:37 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=