Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:39 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 98 80 21 7133 5298 735 Max 99 81 22 7141 5324 739 Sum 3529 2901 779 256987 191181 26533 bravais-lattice index = 14 lattice parameter (alat) = 13.5550 a.u. unit-cell volume = 4536.5592 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 13.555005 celldm(2)= 1.075282 celldm(3)= 1.728426 celldm(4)= 0.198684 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 1.075282 0.000000 ) a(3) = ( 0.000000 0.343410 1.693968 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.929988 -0.188532 ) b(3) = ( 0.000000 0.000000 0.590330 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] 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 ) ( 0.1717051 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8469838 ) 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 [1,0,0] 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 ) ( 0.1717051 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8469838 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.1967767), wk = 0.0740741 k( 3) = ( 0.0000000 0.3099961 -0.0628441), wk = 0.0740741 k( 4) = ( 0.0000000 0.3099961 0.1339326), wk = 0.0740741 k( 5) = ( 0.0000000 0.3099961 -0.2596208), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.1967767), wk = 0.1481481 k( 8) = ( 0.3333333 0.3099961 -0.0628441), wk = 0.1481481 k( 9) = ( 0.3333333 0.3099961 0.1339326), wk = 0.1481481 k( 10) = ( 0.3333333 0.3099961 -0.2596208), 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 256987 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 191181 G-vectors FFT dimensions: ( 60, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.48 Mb ( 1326, 172) NL pseudopotentials 7.59 Mb ( 663, 750) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 7141) G-vector shells 0.05 Mb ( 6831) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.92 Mb ( 1326, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 3.94 Mb ( 750, 2, 172) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 143.95676, renormalised to 144.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 13.8 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.8 total cpu time spent up to now is 56.9 secs total energy = -702.25677784 Ry Harris-Foulkes estimate = -702.54778419 Ry estimated scf accuracy < 0.57531835 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs total energy = -702.37711156 Ry Harris-Foulkes estimate = -702.42297953 Ry estimated scf accuracy < 0.09061379 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 6.6 total cpu time spent up to now is 101.2 secs total energy = -702.39795077 Ry Harris-Foulkes estimate = -702.39952323 Ry estimated scf accuracy < 0.00710661 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 5.7 total cpu time spent up to now is 125.4 secs total energy = -702.39931447 Ry Harris-Foulkes estimate = -702.40012459 Ry estimated scf accuracy < 0.00191027 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 3.4 total cpu time spent up to now is 146.4 secs total energy = -702.39976775 Ry Harris-Foulkes estimate = -702.39977642 Ry estimated scf accuracy < 0.00003673 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 166.3 secs total energy = -702.39978375 Ry Harris-Foulkes estimate = -702.39978386 Ry estimated scf accuracy < 0.00000317 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 186.2 secs total energy = -702.39978468 Ry Harris-Foulkes estimate = -702.39978464 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 3.6 total cpu time spent up to now is 203.6 secs total energy = -702.39978476 Ry Harris-Foulkes estimate = -702.39978478 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 220.3 secs total energy = -702.39978479 Ry Harris-Foulkes estimate = -702.39978479 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-12, avg # of iterations = 3.0 total cpu time spent up to now is 240.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23945 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.3142 -13.3142 -13.2809 -13.2809 -13.1826 -13.1826 -13.1277 -13.1277 -12.8037 -12.8037 -12.7812 -12.7812 -12.7381 -12.7381 -12.7129 -12.7129 -12.6876 -12.6876 -12.6526 -12.6526 -12.6099 -12.6099 -12.5877 -12.5877 -12.5756 -12.5756 -12.5586 -12.5586 -12.5501 -12.5501 -12.5048 -12.5048 -11.3792 -11.3792 -11.3719 -11.3719 -9.4645 -9.4645 -9.4616 -9.4616 -9.4347 -9.4347 -9.4206 -9.4206 -3.9760 -3.9760 -3.8295 -3.8295 -3.6873 -3.6873 -3.6820 -3.6820 -2.3005 -2.3005 -2.2158 -2.2158 -2.1322 -2.1322 -2.1222 -2.1222 -2.0926 -2.0926 -2.0658 -2.0658 -1.9586 -1.9586 -1.8915 -1.8915 -1.8446 -1.8446 -1.8236 -1.8236 -1.8038 -1.8038 -1.6866 -1.6866 -1.3860 -1.3860 -1.1192 -1.1192 -1.0309 -1.0309 -1.0186 -1.0186 -0.9751 -0.9751 -0.9575 -0.9575 -0.8930 -0.8930 -0.8623 -0.8623 -0.8564 -0.8564 -0.7938 -0.7938 -0.6947 -0.6947 -0.6669 -0.6669 -0.5703 -0.5703 -0.4681 -0.4681 -0.4644 -0.4644 -0.4478 -0.4478 -0.3248 -0.3248 -0.2546 -0.2546 -0.2006 -0.2006 -0.1264 -0.1264 -0.0845 -0.0845 -0.0310 -0.0310 -0.0184 -0.0184 -0.0048 -0.0048 0.0415 0.0415 0.0515 0.0515 0.0754 0.0754 0.0827 0.0827 0.1388 0.1388 0.1704 0.1704 0.2979 0.2979 0.3229 0.3229 5.9322 5.9322 6.3338 6.3338 6.3913 6.3913 6.7071 6.7071 6.9037 6.9037 6.9291 6.9291 7.0303 7.0303 7.1716 7.1716 7.2141 7.2141 7.3629 7.3629 7.5319 7.5319 7.5821 7.5821 7.6126 7.6126 7.9312 7.9312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 ( 23950 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.3068 -13.3068 -13.2903 -13.2903 -13.1693 -13.1693 -13.1418 -13.1418 -12.7992 -12.7992 -12.7858 -12.7858 -12.7365 -12.7365 -12.7189 -12.7189 -12.6685 -12.6685 -12.6506 -12.6506 -12.6074 -12.6074 -12.5882 -12.5882 -12.5863 -12.5863 -12.5794 -12.5794 -12.5281 -12.5281 -12.5109 -12.5109 -11.3773 -11.3773 -11.3737 -11.3737 -9.4640 -9.4640 -9.4619 -9.4619 -9.4314 -9.4314 -9.4242 -9.4242 -3.9084 -3.9084 -3.7975 -3.7975 -3.7620 -3.7620 -3.7266 -3.7266 -2.2509 -2.2509 -2.2043 -2.2043 -2.1331 -2.1331 -2.1266 -2.1266 -2.0837 -2.0837 -2.0664 -2.0664 -1.9767 -1.9767 -1.9255 -1.9255 -1.8843 -1.8843 -1.8780 -1.8780 -1.7376 -1.7376 -1.6968 -1.6968 -1.3065 -1.3065 -1.1733 -1.1733 -1.0609 -1.0609 -1.0125 -1.0125 -0.9798 -0.9798 -0.9276 -0.9276 -0.8870 -0.8870 -0.8728 -0.8728 -0.8121 -0.8121 -0.7865 -0.7865 -0.7038 -0.7038 -0.6507 -0.6507 -0.5354 -0.5354 -0.4878 -0.4878 -0.4536 -0.4536 -0.3858 -0.3858 -0.3333 -0.3333 -0.2735 -0.2735 -0.2160 -0.2160 -0.1782 -0.1782 -0.0951 -0.0951 -0.0696 -0.0696 0.0147 0.0147 0.0252 0.0252 0.0495 0.0495 0.0684 0.0684 0.0806 0.0806 0.0947 0.0947 0.1205 0.1205 0.1938 0.1938 0.2288 0.2288 0.2827 0.2827 6.1772 6.1772 6.4612 6.4612 6.4805 6.4805 6.6686 6.6686 6.7406 6.7406 6.8961 6.8961 6.9364 6.9364 7.0356 7.0356 7.2233 7.2233 7.2905 7.2905 7.4707 7.4707 7.5394 7.5394 7.7889 7.7889 7.8952 7.8952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3100-0.0628 ( 23929 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2871 -13.2871 -13.2478 -13.2478 -13.2200 -13.2200 -13.1611 -13.1611 -12.8377 -12.8377 -12.7731 -12.7731 -12.7376 -12.7376 -12.7015 -12.7015 -12.6626 -12.6626 -12.6419 -12.6419 -12.6016 -12.6016 -12.5920 -12.5920 -12.5878 -12.5878 -12.5750 -12.5750 -12.5232 -12.5232 -12.5173 -12.5173 -11.3820 -11.3820 -11.3716 -11.3716 -9.4660 -9.4660 -9.4599 -9.4599 -9.4357 -9.4357 -9.4208 -9.4208 -3.9407 -3.9407 -3.8653 -3.8653 -3.6756 -3.6756 -3.6672 -3.6672 -2.2346 -2.2346 -2.1944 -2.1944 -2.1585 -2.1585 -2.1307 -2.1307 -2.0677 -2.0677 -2.0457 -2.0457 -2.0086 -2.0086 -1.9013 -1.9013 -1.8661 -1.8661 -1.8114 -1.8114 -1.7332 -1.7332 -1.7140 -1.7140 -1.3430 -1.3430 -1.0870 -1.0870 -1.0375 -1.0375 -1.0153 -1.0153 -0.9948 -0.9948 -0.9206 -0.9206 -0.9096 -0.9096 -0.8437 -0.8437 -0.8141 -0.8141 -0.7994 -0.7994 -0.7530 -0.7530 -0.5780 -0.5780 -0.5314 -0.5314 -0.4898 -0.4898 -0.4233 -0.4233 -0.4036 -0.4036 -0.3671 -0.3671 -0.2757 -0.2757 -0.2207 -0.2207 -0.1783 -0.1783 -0.1267 -0.1267 -0.1033 -0.1033 -0.0867 -0.0867 -0.0538 -0.0538 -0.0109 -0.0109 0.0012 0.0012 0.0118 0.0118 0.0564 0.0564 0.1337 0.1337 0.1877 0.1877 0.2940 0.2940 0.3428 0.3428 6.1049 6.1049 6.4324 6.4324 6.4591 6.4591 6.6824 6.6824 6.8129 6.8129 6.9736 6.9736 7.0142 7.0142 7.0378 7.0378 7.3244 7.3244 7.3768 7.3768 7.5295 7.5295 7.7126 7.7126 7.8689 7.8689 7.8836 7.8836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3100 0.1339 ( 23876 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2836 -13.2836 -13.2522 -13.2522 -13.2014 -13.2014 -13.1841 -13.1841 -12.8196 -12.8196 -12.7786 -12.7786 -12.7477 -12.7477 -12.7011 -12.7011 -12.6508 -12.6508 -12.6370 -12.6370 -12.6085 -12.6085 -12.6015 -12.6015 -12.5870 -12.5870 -12.5694 -12.5694 -12.5348 -12.5348 -12.5102 -12.5102 -11.3779 -11.3779 -11.3754 -11.3754 -9.4640 -9.4640 -9.4616 -9.4616 -9.4315 -9.4315 -9.4253 -9.4253 -3.8861 -3.8861 -3.8134 -3.8134 -3.7396 -3.7396 -3.7326 -3.7326 -2.2268 -2.2268 -2.1823 -2.1823 -2.1551 -2.1551 -2.0934 -2.0934 -2.0799 -2.0799 -2.0510 -2.0510 -2.0435 -2.0435 -1.9577 -1.9577 -1.8363 -1.8363 -1.8177 -1.8177 -1.7145 -1.7145 -1.6527 -1.6527 -1.2685 -1.2685 -1.1168 -1.1168 -1.0632 -1.0632 -1.0349 -1.0349 -0.9907 -0.9907 -0.9593 -0.9593 -0.9095 -0.9095 -0.8859 -0.8859 -0.8122 -0.8122 -0.7560 -0.7560 -0.6981 -0.6981 -0.5922 -0.5922 -0.5714 -0.5714 -0.4981 -0.4981 -0.4512 -0.4512 -0.4232 -0.4232 -0.3213 -0.3213 -0.2962 -0.2962 -0.2193 -0.2193 -0.1687 -0.1687 -0.1300 -0.1300 -0.1063 -0.1063 -0.0645 -0.0645 -0.0449 -0.0449 -0.0326 -0.0326 0.0088 0.0088 0.0567 0.0567 0.0683 0.0683 0.1523 0.1523 0.2216 0.2216 0.2416 0.2416 0.2788 0.2788 6.2681 6.2681 6.5426 6.5426 6.5631 6.5631 6.6662 6.6662 6.8092 6.8092 6.8691 6.8691 6.9397 6.9397 7.1286 7.1286 7.3257 7.3257 7.3383 7.3383 7.4141 7.4141 7.5070 7.5070 7.8393 7.8394 7.8702 7.8702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3100-0.2596 ( 23907 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2717 -13.2717 -13.2630 -13.2630 -13.2155 -13.2155 -13.1713 -13.1713 -12.8166 -12.8166 -12.7793 -12.7793 -12.7292 -12.7292 -12.7219 -12.7219 -12.6655 -12.6655 -12.6300 -12.6300 -12.6071 -12.6071 -12.5960 -12.5960 -12.5897 -12.5897 -12.5611 -12.5611 -12.5416 -12.5416 -12.5078 -12.5078 -11.3809 -11.3809 -11.3725 -11.3725 -9.4652 -9.4652 -9.4605 -9.4605 -9.4329 -9.4329 -9.4238 -9.4238 -3.8726 -3.8726 -3.8295 -3.8295 -3.7511 -3.7511 -3.7174 -3.7174 -2.1983 -2.1983 -2.1598 -2.1598 -2.1512 -2.1512 -2.1130 -2.1130 -2.1047 -2.1047 -2.0832 -2.0832 -1.9815 -1.9815 -1.9686 -1.9686 -1.8971 -1.8971 -1.8100 -1.8100 -1.7109 -1.7109 -1.6676 -1.6676 -1.2737 -1.2737 -1.1242 -1.1242 -1.0702 -1.0702 -1.0096 -1.0096 -0.9930 -0.9930 -0.9345 -0.9345 -0.9044 -0.9044 -0.8845 -0.8845 -0.8198 -0.8198 -0.6973 -0.6973 -0.6718 -0.6718 -0.6368 -0.6368 -0.5239 -0.5239 -0.5086 -0.5086 -0.4696 -0.4696 -0.4251 -0.4251 -0.3318 -0.3318 -0.2927 -0.2927 -0.2706 -0.2706 -0.1708 -0.1708 -0.1303 -0.1303 -0.1000 -0.1000 -0.0902 -0.0902 -0.0620 -0.0620 -0.0263 -0.0263 0.0579 0.0579 0.0771 0.0771 0.0834 0.0834 0.1320 0.1320 0.1943 0.1943 0.2242 0.2242 0.2984 0.2984 6.2995 6.2995 6.5190 6.5190 6.5837 6.5837 6.6451 6.6451 6.7197 6.7197 6.9310 6.9310 7.0229 7.0229 7.0859 7.0859 7.3017 7.3017 7.3106 7.3106 7.4491 7.4491 7.5243 7.5243 7.8384 7.8384 7.9265 7.9267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23879 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.3008 -13.3008 -13.2263 -13.2263 -13.1979 -13.1979 -13.1537 -13.1537 -12.7875 -12.7875 -12.7695 -12.7695 -12.7446 -12.7446 -12.7145 -12.7145 -12.6868 -12.6868 -12.6697 -12.6697 -12.6418 -12.6418 -12.5931 -12.5931 -12.5753 -12.5753 -12.5639 -12.5639 -12.5526 -12.5526 -12.5106 -12.5106 -11.3794 -11.3794 -11.3683 -11.3683 -9.4618 -9.4618 -9.4499 -9.4499 -9.4369 -9.4369 -9.4263 -9.4263 -3.8436 -3.8436 -3.7357 -3.7357 -3.6717 -3.6717 -3.6440 -3.6440 -2.3540 -2.3540 -2.3005 -2.3005 -2.2077 -2.2077 -2.0959 -2.0959 -2.0825 -2.0825 -2.0633 -2.0633 -1.9573 -1.9573 -1.9063 -1.9063 -1.8516 -1.8516 -1.8045 -1.8045 -1.7213 -1.7213 -1.7104 -1.7104 -1.3671 -1.3671 -1.1932 -1.1932 -1.0632 -1.0632 -0.9922 -0.9922 -0.9156 -0.9156 -0.8850 -0.8850 -0.8730 -0.8730 -0.7750 -0.7750 -0.7423 -0.7423 -0.7105 -0.7105 -0.6510 -0.6510 -0.6106 -0.6106 -0.5860 -0.5860 -0.5014 -0.5014 -0.4793 -0.4793 -0.4590 -0.4590 -0.3140 -0.3140 -0.2935 -0.2935 -0.2647 -0.2647 -0.2229 -0.2229 -0.1949 -0.1949 -0.1351 -0.1351 -0.0990 -0.0990 -0.0526 -0.0526 -0.0350 -0.0350 -0.0077 -0.0077 0.0111 0.0111 0.0589 0.0589 0.0668 0.0668 0.1392 0.1392 0.2053 0.2053 0.2711 0.2711 6.3454 6.3454 6.4347 6.4347 6.6744 6.6744 6.8146 6.8146 6.9098 6.9098 6.9772 6.9772 7.0662 7.0662 7.2680 7.2680 7.3241 7.3241 7.3702 7.3702 7.5747 7.5747 7.7110 7.7110 7.8148 7.8148 7.9206 7.9207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 ( 23889 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2888 -13.2888 -13.2563 -13.2563 -13.1763 -13.1763 -13.1562 -13.1562 -12.7994 -12.7994 -12.7776 -12.7776 -12.7296 -12.7296 -12.7078 -12.7078 -12.6894 -12.6894 -12.6623 -12.6623 -12.6323 -12.6323 -12.6047 -12.6047 -12.5791 -12.5791 -12.5778 -12.5778 -12.5343 -12.5343 -12.5169 -12.5169 -11.3768 -11.3768 -11.3710 -11.3710 -9.4598 -9.4598 -9.4538 -9.4538 -9.4335 -9.4335 -9.4278 -9.4278 -3.7983 -3.7983 -3.7213 -3.7213 -3.7013 -3.7013 -3.6867 -3.6867 -2.3094 -2.3094 -2.2861 -2.2861 -2.1764 -2.1764 -2.1474 -2.1474 -2.0895 -2.0895 -2.0458 -2.0458 -1.9705 -1.9705 -1.9107 -1.9107 -1.8877 -1.8877 -1.8191 -1.8191 -1.7153 -1.7153 -1.7024 -1.7024 -1.2967 -1.2967 -1.2081 -1.2081 -1.0623 -1.0623 -1.0047 -1.0047 -0.9217 -0.9217 -0.9099 -0.9099 -0.8526 -0.8526 -0.8189 -0.8189 -0.7409 -0.7409 -0.7234 -0.7234 -0.6279 -0.6279 -0.5963 -0.5963 -0.5727 -0.5727 -0.5300 -0.5300 -0.4678 -0.4678 -0.4565 -0.4565 -0.3724 -0.3724 -0.3334 -0.3334 -0.2520 -0.2520 -0.2283 -0.2283 -0.1897 -0.1897 -0.1502 -0.1502 -0.0719 -0.0719 -0.0533 -0.0533 -0.0009 -0.0009 0.0223 0.0223 0.0577 0.0577 0.0793 0.0793 0.0994 0.0994 0.1384 0.1384 0.1812 0.1812 0.2121 0.2121 6.4109 6.4109 6.4842 6.4842 6.7276 6.7276 6.7517 6.7517 6.9222 6.9222 7.0028 7.0028 7.0633 7.0633 7.1824 7.1824 7.2719 7.2719 7.3484 7.3484 7.6001 7.6001 7.6488 7.6488 7.7595 7.7595 7.8076 7.8076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3100-0.0628 ( 23893 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2806 -13.2806 -13.2242 -13.2242 -13.1952 -13.1952 -13.1765 -13.1765 -12.8288 -12.8288 -12.7707 -12.7707 -12.7268 -12.7268 -12.7013 -12.7013 -12.6766 -12.6766 -12.6584 -12.6584 -12.6457 -12.6457 -12.6123 -12.6123 -12.5852 -12.5852 -12.5620 -12.5620 -12.5298 -12.5298 -12.5145 -12.5145 -11.3825 -11.3825 -11.3676 -11.3676 -9.4612 -9.4612 -9.4486 -9.4486 -9.4389 -9.4389 -9.4270 -9.4270 -3.8118 -3.8118 -3.7577 -3.7577 -3.6576 -3.6576 -3.6273 -3.6273 -2.2816 -2.2816 -2.2217 -2.2217 -2.1952 -2.1952 -2.1147 -2.1147 -2.0454 -2.0454 -2.0223 -2.0223 -1.9780 -1.9780 -1.9026 -1.9026 -1.8452 -1.8452 -1.7919 -1.7919 -1.7709 -1.7709 -1.7477 -1.7477 -1.3459 -1.3459 -1.1713 -1.1713 -1.0421 -1.0421 -1.0142 -1.0142 -0.9766 -0.9766 -0.9498 -0.9498 -0.8776 -0.8776 -0.8498 -0.8498 -0.8119 -0.8119 -0.7707 -0.7707 -0.7276 -0.7276 -0.6721 -0.6721 -0.5536 -0.5536 -0.4924 -0.4924 -0.4579 -0.4579 -0.4068 -0.4068 -0.3433 -0.3433 -0.3048 -0.3048 -0.2734 -0.2734 -0.2148 -0.2148 -0.1878 -0.1878 -0.1466 -0.1466 -0.1328 -0.1328 -0.0445 -0.0445 -0.0159 -0.0159 0.0100 0.0100 0.0359 0.0359 0.0818 0.0818 0.0995 0.0995 0.1238 0.1238 0.2139 0.2139 0.2630 0.2630 6.3290 6.3290 6.4313 6.4313 6.7462 6.7462 6.8056 6.8056 6.8883 6.8883 7.0949 7.0949 7.1865 7.1865 7.2678 7.2678 7.2995 7.2995 7.4369 7.4369 7.5412 7.5412 7.6946 7.6946 7.7905 7.7905 7.8747 7.8747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3100 0.1339 ( 23877 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2829 -13.2829 -13.2387 -13.2387 -13.1894 -13.1894 -13.1581 -13.1581 -12.8290 -12.8290 -12.8032 -12.8032 -12.7282 -12.7282 -12.6931 -12.6931 -12.6672 -12.6672 -12.6547 -12.6547 -12.6299 -12.6299 -12.6068 -12.6068 -12.5802 -12.5802 -12.5771 -12.5771 -12.5365 -12.5365 -12.5136 -12.5136 -11.3781 -11.3781 -11.3722 -11.3722 -9.4593 -9.4593 -9.4533 -9.4533 -9.4343 -9.4343 -9.4288 -9.4288 -3.7740 -3.7740 -3.7352 -3.7352 -3.6847 -3.6847 -3.6730 -3.6730 -2.2668 -2.2668 -2.2386 -2.2386 -2.1848 -2.1848 -2.1154 -2.1154 -2.0480 -2.0480 -1.9931 -1.9931 -1.9757 -1.9757 -1.8955 -1.8955 -1.8562 -1.8562 -1.8195 -1.8195 -1.7622 -1.7622 -1.7199 -1.7199 -1.2724 -1.2724 -1.1716 -1.1716 -1.0409 -1.0409 -1.0346 -1.0346 -0.9993 -0.9993 -0.9662 -0.9662 -0.9254 -0.9254 -0.8870 -0.8870 -0.8232 -0.8232 -0.8112 -0.8112 -0.7079 -0.7079 -0.6370 -0.6370 -0.5658 -0.5658 -0.5194 -0.5194 -0.4450 -0.4450 -0.3707 -0.3707 -0.3540 -0.3540 -0.3384 -0.3384 -0.3225 -0.3225 -0.2583 -0.2583 -0.1486 -0.1486 -0.1178 -0.1178 -0.0844 -0.0844 -0.0343 -0.0343 0.0077 0.0077 0.0287 0.0287 0.0465 0.0465 0.0832 0.0832 0.1213 0.1213 0.1583 0.1583 0.1942 0.1942 0.2137 0.2137 6.3880 6.3880 6.4984 6.4984 6.6783 6.6783 6.7769 6.7769 6.9066 6.9066 7.1203 7.1203 7.1553 7.1553 7.2236 7.2236 7.2732 7.2732 7.4338 7.4338 7.6403 7.6403 7.6621 7.6621 7.7688 7.7688 7.8630 7.8630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3100-0.2596 ( 23894 PWs) bands (ev): -24.9206 -24.9206 -24.9205 -24.9205 -13.2693 -13.2693 -13.2490 -13.2490 -13.1994 -13.1994 -13.1550 -13.1550 -12.8339 -12.8339 -12.7851 -12.7851 -12.7155 -12.7155 -12.7044 -12.7044 -12.6721 -12.6721 -12.6611 -12.6611 -12.6325 -12.6325 -12.6048 -12.6048 -12.5896 -12.5896 -12.5677 -12.5677 -12.5403 -12.5403 -12.5089 -12.5089 -11.3800 -11.3800 -11.3702 -11.3702 -9.4594 -9.4594 -9.4529 -9.4529 -9.4353 -9.4353 -9.4281 -9.4281 -3.7735 -3.7735 -3.7355 -3.7355 -3.6901 -3.6901 -3.6676 -3.6676 -2.2510 -2.2510 -2.2231 -2.2231 -2.1762 -2.1762 -2.0993 -2.0993 -2.0680 -2.0680 -2.0216 -2.0216 -1.9889 -1.9889 -1.8994 -1.8994 -1.8661 -1.8661 -1.8081 -1.8081 -1.7916 -1.7916 -1.7060 -1.7060 -1.2753 -1.2753 -1.1835 -1.1835 -1.0576 -1.0576 -1.0041 -1.0041 -0.9851 -0.9851 -0.9399 -0.9399 -0.9244 -0.9244 -0.8698 -0.8698 -0.8410 -0.8410 -0.7791 -0.7791 -0.7088 -0.7088 -0.6642 -0.6642 -0.5916 -0.5916 -0.4773 -0.4773 -0.4624 -0.4624 -0.4054 -0.4054 -0.3623 -0.3623 -0.3397 -0.3397 -0.2733 -0.2733 -0.2385 -0.2385 -0.1547 -0.1547 -0.1401 -0.1401 -0.1202 -0.1202 -0.0158 -0.0158 0.0043 0.0043 0.0466 0.0466 0.0590 0.0590 0.0827 0.0827 0.0980 0.0980 0.1377 0.1377 0.1895 0.1895 0.2373 0.2373 6.3921 6.3921 6.4721 6.4721 6.6858 6.6858 6.7782 6.7782 6.9936 6.9936 7.0859 7.0859 7.1474 7.1474 7.2146 7.2147 7.2775 7.2775 7.4054 7.4054 7.6103 7.6103 7.6797 7.6797 7.7530 7.7530 7.9012 7.9013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8451 ev ! total energy = -702.39978480 Ry Harris-Foulkes estimate = -702.39978480 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -177.30279928 Ry hartree contribution = 140.92659912 Ry xc contribution = -225.03578741 Ry ewald contribution = -440.98779722 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaxAlCl4x2.save init_run : 11.48s CPU 7.83s WALL ( 1 calls) electrons : 294.12s CPU 234.42s WALL ( 1 calls) Called by init_run: wfcinit : 8.11s CPU 5.51s WALL ( 1 calls) potinit : 0.39s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 219.66s CPU 184.96s WALL ( 11 calls) sum_band : 60.85s CPU 32.93s WALL ( 11 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.30s CPU 0.15s WALL ( 11 calls) newd : 13.89s CPU 8.76s WALL ( 11 calls) mix_rho : 0.29s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.41s CPU 1.27s WALL ( 230 calls) cegterg : 187.36s CPU 168.36s WALL ( 110 calls) Called by sum_band: sum_band:bec : 10.00s CPU 5.06s WALL ( 110 calls) addusdens : 7.76s CPU 5.21s WALL ( 11 calls) Called by *egterg: h_psi : 107.46s CPU 88.05s WALL ( 559 calls) s_psi : 22.22s CPU 22.11s WALL ( 559 calls) g_psi : 0.40s CPU 0.35s WALL ( 439 calls) cdiaghg : 30.04s CPU 30.52s WALL ( 539 calls) cegterg:over : 10.78s CPU 10.75s WALL ( 439 calls) cegterg:upda : 9.72s CPU 9.84s WALL ( 439 calls) cegterg:last : 3.36s CPU 3.33s WALL ( 110 calls) cdiaghg:chol : 1.96s CPU 1.98s WALL ( 539 calls) cdiaghg:inve : 1.48s CPU 1.49s WALL ( 539 calls) cdiaghg:para : 2.74s CPU 2.80s WALL ( 1078 calls) Called by h_psi: h_psi:vloc : 66.63s CPU 48.40s WALL ( 559 calls) h_psi:vnl : 39.62s CPU 38.75s WALL ( 559 calls) add_vuspsi : 19.92s CPU 19.92s WALL ( 559 calls) General routines calbec : 39.14s CPU 28.72s WALL ( 669 calls) fft : 1.04s CPU 0.53s WALL ( 335 calls) ffts : 0.13s CPU 0.07s WALL ( 88 calls) fftw : 78.76s CPU 53.29s WALL ( 244056 calls) interpolate : 0.31s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 37.53s CPU 27.74s WALL ( 244479 calls) PWSCF : 5m13.86s CPU 4m17.71s WALL This run was terminated on: 18:46:57 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=