Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:51 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 64 59 16 3928 3419 496 Max 65 60 18 3939 3435 500 Sum 2335 2129 587 141641 123343 17915 bravais-lattice index = 14 lattice parameter (alat) = 7.9886 a.u. unit-cell volume = 3127.2158 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 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)= 7.988628 celldm(2)= 2.384610 celldm(3)= 2.572314 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 2.384610 0.000000 ) a(3) = ( 0.000000 0.000000 2.572314 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.419356 -0.000000 ) b(3) = ( 0.000000 0.000000 0.388755 ) 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 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1923050 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2861570 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1923050 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2861570 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1923050 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2861570 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1923050 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2861570 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1295850), wk = 0.0444444 k( 3) = ( 0.0000000 0.1397853 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1397853 0.1295850), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1295850), wk = 0.0888889 k( 7) = ( 0.2000000 0.1397853 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1397853 0.1295850), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1295850), wk = 0.0888889 k( 11) = ( 0.4000000 0.1397853 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1397853 0.1295850), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 141641 G-vectors FFT dimensions: ( 36, 90, 96) Smooth grid: 123343 G-vectors FFT dimensions: ( 36, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 860, 116) NL pseudopotentials 4.49 Mb ( 430, 684) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 3930) G-vector shells 0.02 Mb ( 1997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.09 Mb ( 860, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 2.42 Mb ( 684, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 95.90932, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 59.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 4.3 total cpu time spent up to now is 31.2 secs total energy = -383.15512837 Ry Harris-Foulkes estimate = -383.38998633 Ry estimated scf accuracy < 0.50079696 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.8 total cpu time spent up to now is 44.6 secs total energy = -383.23459355 Ry Harris-Foulkes estimate = -383.35123844 Ry estimated scf accuracy < 0.20617311 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.8 total cpu time spent up to now is 55.9 secs total energy = -383.27681508 Ry Harris-Foulkes estimate = -383.30401591 Ry estimated scf accuracy < 0.05725115 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 3.6 total cpu time spent up to now is 67.8 secs total energy = -383.28836692 Ry Harris-Foulkes estimate = -383.29811558 Ry estimated scf accuracy < 0.02549734 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 3.8 total cpu time spent up to now is 78.7 secs total energy = -383.29294486 Ry Harris-Foulkes estimate = -383.29433319 Ry estimated scf accuracy < 0.00331335 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 7.5 total cpu time spent up to now is 92.3 secs total energy = -383.29364509 Ry Harris-Foulkes estimate = -383.29365949 Ry estimated scf accuracy < 0.00003592 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 4.2 total cpu time spent up to now is 106.4 secs total energy = -383.29367004 Ry Harris-Foulkes estimate = -383.29367177 Ry estimated scf accuracy < 0.00000530 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 2.3 total cpu time spent up to now is 116.9 secs total energy = -383.29367111 Ry Harris-Foulkes estimate = -383.29367132 Ry estimated scf accuracy < 0.00000076 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 3.1 total cpu time spent up to now is 128.1 secs total energy = -383.29367132 Ry Harris-Foulkes estimate = -383.29367131 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 3.0 total cpu time spent up to now is 140.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15459 PWs) bands (ev): -20.1908 -20.1908 -20.1890 -20.1890 -20.1884 -20.1884 -20.1871 -20.1871 -6.9289 -6.9289 -6.9176 -6.9176 -6.9117 -6.9117 -6.8689 -6.8689 -5.1499 -5.1499 -5.1397 -5.1397 -5.1206 -5.1206 -4.9795 -4.9795 -4.8109 -4.8109 -4.7937 -4.7937 -4.7898 -4.7898 -4.7616 -4.7616 -2.3979 -2.3979 -1.4716 -1.4716 -1.3148 -1.3148 -1.1488 -1.1488 -0.5412 -0.5412 -0.4136 -0.4136 -0.0013 -0.0013 0.5293 0.5293 2.3947 2.3947 2.8207 2.8207 3.2422 3.2422 3.4162 3.4162 3.7301 3.7301 3.8874 3.8874 4.1230 4.1230 4.5500 4.5500 4.5677 4.5677 5.4171 5.4171 5.4458 5.4458 5.5042 5.5042 6.0463 6.0463 6.1543 6.1543 6.2221 6.2221 6.4058 6.4058 6.6425 6.6425 6.6574 6.6574 6.8476 6.8476 6.8834 6.8834 7.2379 7.2379 7.3015 7.3015 7.3980 7.3980 7.9329 7.9329 8.0899 8.0899 8.1251 8.1251 8.1480 8.1480 8.1974 8.1974 8.5746 8.5746 8.6484 8.6484 8.7047 8.7047 9.3411 9.3411 9.6470 9.6470 9.8640 9.8641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1296 ( 15430 PWs) bands (ev): -20.1904 -20.1904 -20.1895 -20.1895 -20.1880 -20.1880 -20.1874 -20.1874 -6.9256 -6.9256 -6.9165 -6.9165 -6.9039 -6.9039 -6.8802 -6.8802 -5.1470 -5.1470 -5.1291 -5.1291 -5.0963 -5.0963 -5.0192 -5.0192 -4.8125 -4.8125 -4.8016 -4.8016 -4.7845 -4.7845 -4.7704 -4.7704 -2.2198 -2.2198 -1.7866 -1.7866 -1.3012 -1.3012 -1.2157 -1.2157 -0.2998 -0.2998 -0.2944 -0.2944 0.1432 0.1432 0.3753 0.3753 2.1233 2.1233 2.1827 2.1827 3.4157 3.4157 3.6267 3.6267 3.8815 3.8815 3.9217 3.9217 4.7225 4.7225 4.7717 4.7717 4.9283 4.9283 5.4212 5.4212 5.4350 5.4350 5.5959 5.5959 5.6083 5.6083 5.8969 5.8969 5.9551 5.9551 6.1094 6.1094 6.5651 6.5651 6.7296 6.7296 6.7653 6.7653 6.9143 6.9143 7.1956 7.1956 7.3329 7.3329 7.3888 7.3888 7.7684 7.7684 7.8668 7.8668 7.8792 7.8792 8.3160 8.3160 8.4401 8.4401 8.4684 8.4684 8.7875 8.7875 8.8323 8.8323 9.1731 9.1731 9.7049 9.7049 9.7250 9.7251 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1398-0.0000 ( 15460 PWs) bands (ev): -20.1902 -20.1902 -20.1890 -20.1890 -20.1885 -20.1885 -20.1876 -20.1876 -6.9262 -6.9262 -6.9205 -6.9205 -6.9009 -6.9009 -6.8795 -6.8795 -5.1481 -5.1481 -5.1422 -5.1422 -5.0872 -5.0872 -5.0160 -5.0160 -4.8065 -4.8065 -4.7964 -4.7964 -4.7858 -4.7858 -4.7731 -4.7731 -2.2048 -2.2048 -1.7303 -1.7303 -1.3884 -1.3884 -1.2470 -1.2470 -0.4208 -0.4208 -0.1531 -0.1531 0.0156 0.0156 0.4745 0.4745 2.2854 2.2854 2.8071 2.8071 3.0832 3.0832 3.2259 3.2259 3.4563 3.4563 3.6938 3.6938 4.5158 4.5158 5.1640 5.1640 5.4105 5.4105 5.4528 5.4528 5.4741 5.4741 5.5356 5.5356 5.5459 5.5459 5.8065 5.8065 5.9924 5.9924 6.4968 6.4968 6.7907 6.7907 6.9573 6.9573 6.9785 6.9785 7.1631 7.1631 7.1817 7.1817 7.3350 7.3350 7.3480 7.3480 7.5223 7.5223 7.7021 7.7021 7.8959 7.8959 7.9984 7.9984 8.4253 8.4253 8.4410 8.4410 8.7254 8.7254 8.7805 8.7805 8.9230 8.9230 9.3424 9.3424 9.5324 9.5327 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 0.0350 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1398 0.1296 ( 15452 PWs) bands (ev): -20.1898 -20.1898 -20.1890 -20.1890 -20.1886 -20.1886 -20.1879 -20.1879 -6.9202 -6.9202 -6.9095 -6.9095 -6.9073 -6.9073 -6.8892 -6.8892 -5.1346 -5.1346 -5.1093 -5.1093 -5.1021 -5.1021 -5.0471 -5.0471 -4.8063 -4.8063 -4.7967 -4.7967 -4.7911 -4.7911 -4.7810 -4.7810 -2.0495 -2.0495 -1.6928 -1.6928 -1.6036 -1.6036 -1.3965 -1.3965 -0.1752 -0.1752 -0.0059 -0.0059 0.0749 0.0749 0.3608 0.3608 2.1577 2.1577 2.3330 2.3330 2.7710 2.7710 2.8508 2.8508 4.4210 4.4210 4.6311 4.6311 4.7773 4.7773 5.0252 5.0252 5.4236 5.4236 5.4502 5.4502 5.5019 5.5019 5.5138 5.5138 5.5493 5.5493 5.7113 5.7113 5.9044 5.9044 6.1558 6.1558 6.3939 6.3939 6.4703 6.4703 6.8467 6.8467 7.1131 7.1131 7.2260 7.2260 7.2616 7.2616 7.2915 7.2915 7.5468 7.5468 7.6431 7.6431 8.0106 8.0106 8.1497 8.1497 8.2836 8.2836 8.4837 8.4837 8.8320 8.8320 8.9537 8.9537 8.9967 8.9967 9.1732 9.1732 9.6210 9.6214 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 0.9997 0.9997 0.7356 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 15435 PWs) bands (ev): -20.1802 -20.1802 -20.1787 -20.1787 -20.1779 -20.1779 -20.1768 -20.1768 -6.9521 -6.9521 -6.9309 -6.9309 -6.9268 -6.9268 -6.8993 -6.8993 -5.1167 -5.1167 -5.0878 -5.0878 -5.0711 -5.0711 -4.9653 -4.9653 -4.9314 -4.9314 -4.9202 -4.9202 -4.9122 -4.9122 -4.9066 -4.9066 -2.0341 -2.0341 -1.2719 -1.2719 -1.1338 -1.1338 -0.8915 -0.8915 -0.3196 -0.3196 -0.1825 -0.1825 0.0420 0.0420 0.5511 0.5511 2.3282 2.3282 2.9111 2.9111 3.0697 3.0697 3.2213 3.2213 3.2447 3.2447 3.5695 3.5695 3.7109 3.7109 4.0769 4.0769 4.3569 4.3569 4.7761 4.7761 4.8495 4.8495 5.3401 5.3401 5.3951 5.3951 5.5912 5.5912 5.6164 5.6164 5.7158 5.7158 6.0231 6.0231 6.0312 6.0312 6.4719 6.4719 6.7380 6.7380 6.7578 6.7578 7.2284 7.2284 7.3195 7.3195 7.5492 7.5492 8.3976 8.3976 8.6323 8.6323 8.9084 8.9084 9.1109 9.1109 9.1516 9.1516 9.2120 9.2120 9.2465 9.2465 9.2723 9.2723 9.4759 9.4759 9.4878 9.4878 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1296 ( 15402 PWs) bands (ev): -20.1798 -20.1798 -20.1791 -20.1791 -20.1776 -20.1776 -20.1771 -20.1771 -6.9461 -6.9461 -6.9355 -6.9355 -6.9206 -6.9206 -6.9066 -6.9066 -5.0961 -5.0961 -5.0763 -5.0763 -5.0682 -5.0682 -5.0064 -5.0064 -4.9360 -4.9360 -4.9286 -4.9286 -4.9053 -4.9053 -4.9015 -4.9015 -1.8833 -1.8833 -1.5148 -1.5148 -1.1210 -1.1210 -0.9949 -0.9949 -0.1318 -0.1318 -0.1098 -0.1098 0.2185 0.2185 0.4464 0.4464 2.0921 2.0921 2.2843 2.2843 3.2526 3.2526 3.3174 3.3174 3.4087 3.4087 3.6238 3.6238 4.0235 4.0235 4.1160 4.1160 4.4296 4.4296 4.9330 4.9330 4.9665 4.9665 5.2481 5.2481 5.5155 5.5155 5.5939 5.5939 5.7719 5.7719 5.7979 5.7979 6.0078 6.0078 6.0848 6.0848 6.1103 6.1103 6.1667 6.1667 6.8923 6.8923 6.9637 6.9637 7.0248 7.0248 7.4464 7.4464 8.4726 8.4726 8.8194 8.8194 8.9657 8.9657 9.1515 9.1515 9.3462 9.3462 9.4340 9.4341 9.4849 9.4849 9.5898 9.5898 9.6133 9.6133 9.6467 9.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1398-0.0000 ( 15417 PWs) bands (ev): -20.1796 -20.1796 -20.1785 -20.1785 -20.1783 -20.1783 -20.1773 -20.1773 -6.9516 -6.9516 -6.9275 -6.9275 -6.9240 -6.9240 -6.9059 -6.9059 -5.1176 -5.1176 -5.0873 -5.0873 -5.0438 -5.0438 -4.9870 -4.9870 -4.9333 -4.9333 -4.9326 -4.9326 -4.9095 -4.9095 -4.9050 -4.9050 -1.8757 -1.8757 -1.4854 -1.4854 -1.1643 -1.1643 -1.0017 -1.0017 -0.2224 -0.2224 -0.0426 -0.0426 0.1610 0.1610 0.5210 0.5210 2.2189 2.2189 2.5430 2.5430 2.9347 2.9347 3.0197 3.0197 3.3343 3.3343 3.4900 3.4900 4.2177 4.2177 4.4383 4.4383 4.6821 4.6821 4.8680 4.8680 4.8952 4.8952 5.2193 5.2193 5.4079 5.4079 5.5699 5.5699 5.6191 5.6191 5.7040 5.7040 5.8287 5.8287 6.2278 6.2278 6.2727 6.2727 6.5965 6.5965 6.7434 6.7434 6.7736 6.7736 7.2281 7.2281 7.5769 7.5769 8.4972 8.4972 8.6113 8.6113 8.6378 8.6378 8.7904 8.7904 9.0206 9.0206 9.3086 9.3086 9.5185 9.5185 9.7201 9.7201 9.8132 9.8132 9.8784 9.8784 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1398 0.1296 ( 15433 PWs) bands (ev): -20.1793 -20.1793 -20.1786 -20.1786 -20.1782 -20.1782 -20.1776 -20.1776 -6.9442 -6.9442 -6.9304 -6.9304 -6.9224 -6.9224 -6.9117 -6.9117 -5.0928 -5.0928 -5.0703 -5.0703 -5.0556 -5.0556 -5.0195 -5.0195 -4.9367 -4.9367 -4.9340 -4.9340 -4.9080 -4.9080 -4.9057 -4.9057 -1.7419 -1.7419 -1.4407 -1.4407 -1.3564 -1.3564 -1.1615 -1.1615 -0.0168 -0.0168 0.1083 0.1083 0.2103 0.2103 0.4361 0.4361 2.1283 2.1283 2.3254 2.3254 2.5829 2.5829 2.6876 2.6876 3.8950 3.8950 4.1857 4.1857 4.2053 4.2053 4.3829 4.3829 4.5825 4.5825 5.0008 5.0008 5.0220 5.0220 5.1267 5.1267 5.4575 5.4575 5.5607 5.5607 5.6427 5.6427 5.7318 5.7318 5.8420 5.8420 6.0811 6.0811 6.3385 6.3385 6.5075 6.5075 6.5960 6.5960 6.6579 6.6579 6.8185 6.8185 7.2858 7.2858 8.6271 8.6271 8.6805 8.6805 8.8805 8.8805 8.9878 8.9878 9.2014 9.2014 9.2666 9.2666 9.4259 9.4259 9.4848 9.4848 9.6702 9.6702 9.9005 9.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 15399 PWs) bands (ev): -20.1627 -20.1627 -20.1621 -20.1621 -20.1607 -20.1607 -20.1603 -20.1603 -6.9883 -6.9883 -6.9740 -6.9740 -6.9666 -6.9666 -6.9648 -6.9648 -5.1703 -5.1703 -5.1333 -5.1333 -5.1100 -5.1100 -5.1010 -5.1010 -4.9847 -4.9847 -4.9744 -4.9744 -4.9353 -4.9353 -4.9070 -4.9070 -1.1145 -1.1145 -0.7497 -0.7497 -0.5747 -0.5747 -0.2059 -0.2059 -0.1541 -0.1541 0.0111 0.0111 0.0511 0.0511 0.1338 0.1338 1.8702 1.8702 2.0335 2.0335 2.1013 2.1013 2.5587 2.5587 2.8089 2.8089 2.9231 2.9231 3.2387 3.2387 4.1279 4.1279 4.1957 4.1957 4.9985 4.9985 5.0223 5.0223 5.1564 5.1564 5.2052 5.2052 5.2314 5.2314 5.3867 5.3867 5.4289 5.4289 5.5024 5.5024 5.7218 5.7218 5.7344 5.7344 5.7812 5.7812 6.0711 6.0711 6.2931 6.2931 6.5501 6.5501 6.6567 6.6567 8.2193 8.2193 8.5658 8.5658 8.7758 8.7758 9.1507 9.1507 9.2401 9.2401 9.3685 9.3685 9.4370 9.4370 9.5013 9.5013 9.6137 9.6137 10.1175 10.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1296 ( 15409 PWs) bands (ev): -20.1626 -20.1626 -20.1623 -20.1623 -20.1606 -20.1606 -20.1604 -20.1604 -6.9841 -6.9841 -6.9762 -6.9762 -6.9678 -6.9678 -6.9662 -6.9662 -5.1598 -5.1598 -5.1403 -5.1403 -5.1123 -5.1123 -5.1066 -5.1066 -4.9815 -4.9815 -4.9759 -4.9759 -4.9260 -4.9260 -4.9118 -4.9118 -1.0203 -1.0203 -0.8051 -0.8051 -0.6227 -0.6227 -0.4653 -0.4653 0.0378 0.0378 0.0505 0.0505 0.0888 0.0888 0.1552 0.1552 1.7149 1.7149 1.8985 1.8985 2.5469 2.5469 2.5980 2.5980 2.6685 2.6685 2.8918 2.8918 3.5676 3.5676 4.0631 4.0631 4.0847 4.0847 4.3619 4.3619 4.8574 4.8574 4.9437 4.9437 5.1622 5.1622 5.2529 5.2529 5.3804 5.3804 5.4504 5.4504 5.7883 5.7883 5.8109 5.8109 5.9737 5.9737 6.0143 6.0143 6.2574 6.2574 6.3989 6.3989 6.5036 6.5036 6.7062 6.7062 8.3942 8.3942 8.6040 8.6040 8.7137 8.7137 8.8621 8.8621 8.9673 8.9673 9.1079 9.1079 9.3791 9.3791 9.5363 9.5363 9.6369 9.6369 9.7283 9.7283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1398-0.0000 ( 15394 PWs) bands (ev): -20.1622 -20.1622 -20.1617 -20.1617 -20.1612 -20.1612 -20.1608 -20.1608 -6.9882 -6.9882 -6.9717 -6.9717 -6.9675 -6.9675 -6.9661 -6.9661 -5.1676 -5.1676 -5.1288 -5.1288 -5.1151 -5.1151 -5.1055 -5.1055 -4.9733 -4.9733 -4.9589 -4.9589 -4.9450 -4.9450 -4.9241 -4.9241 -1.0283 -1.0283 -0.8373 -0.8373 -0.5496 -0.5496 -0.3650 -0.3650 -0.1093 -0.1093 -0.0217 -0.0217 0.1463 0.1463 0.2090 0.2090 1.7424 1.7424 2.0402 2.0402 2.2391 2.2391 2.2921 2.2921 2.8999 2.8999 3.0922 3.0922 3.4316 3.4316 3.9738 3.9738 4.1881 4.1881 4.6534 4.6534 4.9020 4.9020 5.0096 5.0096 5.0666 5.0666 5.2323 5.2323 5.3182 5.3182 5.3961 5.3961 5.5740 5.5740 5.6441 5.6441 5.9937 5.9937 6.0672 6.0672 6.0861 6.0861 6.5775 6.5775 6.7642 6.7642 6.8829 6.8829 8.5257 8.5257 8.6595 8.6595 8.7356 8.7356 8.7674 8.7674 8.9462 8.9462 9.1597 9.1597 9.3244 9.3244 9.5498 9.5498 9.6600 9.6600 9.9570 9.9570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1398 0.1296 ( 15384 PWs) bands (ev): -20.1621 -20.1621 -20.1618 -20.1618 -20.1611 -20.1611 -20.1609 -20.1609 -6.9837 -6.9837 -6.9748 -6.9748 -6.9684 -6.9684 -6.9670 -6.9670 -5.1563 -5.1563 -5.1346 -5.1346 -5.1191 -5.1191 -5.1121 -5.1121 -4.9677 -4.9677 -4.9604 -4.9604 -4.9387 -4.9387 -4.9278 -4.9278 -0.9395 -0.9395 -0.7829 -0.7829 -0.6842 -0.6842 -0.5505 -0.5505 0.0098 0.0098 0.0407 0.0407 0.1389 0.1389 0.1887 0.1887 1.7995 1.7995 2.0538 2.0538 2.1584 2.1584 2.3346 2.3346 2.9891 2.9891 3.3397 3.3397 3.3884 3.3884 3.8053 3.8053 4.2085 4.2085 4.4782 4.4782 4.6269 4.6269 4.7380 4.7380 4.9781 4.9781 5.1691 5.1691 5.3290 5.3290 5.3731 5.3731 5.8076 5.8076 5.9433 5.9433 6.0144 6.0144 6.2854 6.2854 6.2997 6.2997 6.5670 6.5670 6.8223 6.8223 6.8814 6.8814 8.5433 8.5433 8.6278 8.6278 8.7207 8.7207 8.7992 8.7992 8.9930 8.9930 9.0958 9.0958 9.2525 9.2525 9.5180 9.5181 9.5401 9.5401 9.8077 9.8077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6570 ev ! total energy = -383.29367132 Ry Harris-Foulkes estimate = -383.29367133 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.27361867 Ry hartree contribution = 31.76378829 Ry xc contribution = -151.11083839 Ry ewald contribution = -283.22011929 Ry smearing contrib. (-TS) = -0.00012061 Ry convergence has been achieved in 10 iterations Writing output data file BaxAlSix2.save init_run : 4.66s CPU 4.96s WALL ( 1 calls) electrons : 127.58s CPU 132.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.96s CPU 4.13s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 108.62s CPU 110.97s WALL ( 11 calls) sum_band : 15.66s CPU 16.69s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 3.39s CPU 4.55s WALL ( 11 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.82s WALL ( 276 calls) cegterg : 97.09s CPU 99.31s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.19s WALL ( 132 calls) addusdens : 1.30s CPU 2.26s WALL ( 11 calls) Called by *egterg: h_psi : 61.40s CPU 62.02s WALL ( 674 calls) s_psi : 11.58s CPU 11.53s WALL ( 674 calls) g_psi : 0.15s CPU 0.14s WALL ( 530 calls) cdiaghg : 15.00s CPU 15.14s WALL ( 650 calls) cegterg:over : 4.55s CPU 4.55s WALL ( 530 calls) cegterg:upda : 4.24s CPU 4.23s WALL ( 530 calls) cegterg:last : 1.31s CPU 1.34s WALL ( 132 calls) cdiaghg:chol : 0.98s CPU 0.93s WALL ( 650 calls) cdiaghg:inve : 0.60s CPU 0.69s WALL ( 650 calls) cdiaghg:para : 1.30s CPU 1.27s WALL ( 1300 calls) Called by h_psi: h_psi:vloc : 39.08s CPU 39.54s WALL ( 674 calls) h_psi:vnl : 22.01s CPU 22.16s WALL ( 674 calls) add_vuspsi : 11.54s CPU 11.72s WALL ( 674 calls) General routines calbec : 13.91s CPU 13.91s WALL ( 806 calls) fft : 0.19s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 43.20s CPU 43.70s WALL ( 204876 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 14.78s CPU 15.14s WALL ( 205299 calls) PWSCF : 2m17.74s CPU 2m26.08s WALL This run was terminated on: 19:16:17 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=