Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:39 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), 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 44 27 8 2332 1151 176 Max 45 28 9 2337 1180 181 Sum 1605 1005 293 84003 42019 6413 bravais-lattice index = 14 lattice parameter (alat) = 7.9709 a.u. unit-cell volume = 880.9032 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.970864 celldm(2)= 1.000000 celldm(3)= 1.739450 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.739450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574894 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1916315), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1916315), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1916315), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1916315), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1916315), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1916315), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1916315), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1916315), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1916315), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1916315), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1916315), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1916315), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1916315), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1916315), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1916315), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 84003 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 42019 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 298, 58) NL pseudopotentials 0.28 Mb ( 149, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2337) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 298, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.98475, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 6.4 secs total energy = -298.25766814 Ry Harris-Foulkes estimate = -298.63005983 Ry estimated scf accuracy < 0.49215681 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.4 total cpu time spent up to now is 10.1 secs total energy = -298.33273279 Ry Harris-Foulkes estimate = -298.72078321 Ry estimated scf accuracy < 0.86266413 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.0 secs total energy = -298.51729710 Ry Harris-Foulkes estimate = -298.52012969 Ry estimated scf accuracy < 0.00865297 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 6.8 total cpu time spent up to now is 17.2 secs total energy = -298.52063736 Ry Harris-Foulkes estimate = -298.52088915 Ry estimated scf accuracy < 0.00102022 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 6.6 total cpu time spent up to now is 21.3 secs total energy = -298.52081897 Ry Harris-Foulkes estimate = -298.52086071 Ry estimated scf accuracy < 0.00009473 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 23.9 secs total energy = -298.52083243 Ry Harris-Foulkes estimate = -298.52083642 Ry estimated scf accuracy < 0.00001075 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.8 total cpu time spent up to now is 26.8 secs total energy = -298.52083546 Ry Harris-Foulkes estimate = -298.52083594 Ry estimated scf accuracy < 0.00000155 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 29.4 secs total energy = -298.52083593 Ry Harris-Foulkes estimate = -298.52083598 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 32.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5223 PWs) bands (ev): -27.6005 -27.6005 -27.5598 -27.5598 -16.5240 -16.5240 -16.2146 -16.2146 -10.3773 -10.3773 -10.3313 -10.3313 -9.2964 -9.2964 -9.2598 -9.2598 -9.2050 -9.2050 -9.1673 -9.1673 -7.7818 -7.7818 -7.4524 -7.4524 1.5559 1.5559 1.6137 1.6137 1.6144 1.6144 1.9026 1.9026 2.5296 2.5296 2.5786 2.5786 3.3994 3.3994 3.9804 3.9804 4.2224 4.2224 4.6662 4.6662 5.1403 5.1403 5.2197 5.2197 10.2627 10.2627 10.2704 10.2704 11.1517 11.1517 11.9401 11.9401 12.1074 12.1074 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 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 0.1916 ( 5239 PWs) bands (ev): -27.6001 -27.6001 -27.5601 -27.5601 -16.5240 -16.5240 -16.2147 -16.2147 -10.3686 -10.3686 -10.3459 -10.3459 -9.2949 -9.2949 -9.2943 -9.2943 -9.1695 -9.1695 -9.1638 -9.1638 -7.7810 -7.7810 -7.4446 -7.4446 1.4829 1.4829 1.6134 1.6134 1.6147 1.6147 1.9008 1.9008 2.5088 2.5088 2.5608 2.5608 3.6145 3.6145 4.0545 4.0545 4.2760 4.2760 4.4304 4.4304 4.9534 4.9534 5.1889 5.1889 10.5926 10.5926 11.0211 11.0211 11.4060 11.4060 11.9019 11.9019 12.1952 12.1952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5260 PWs) bands (ev): -27.5927 -27.5927 -27.5598 -27.5598 -16.5139 -16.5139 -16.2653 -16.2653 -10.4144 -10.4144 -10.3056 -10.3056 -9.3658 -9.3658 -9.2942 -9.2942 -9.1865 -9.1865 -9.1147 -9.1147 -7.7082 -7.7082 -7.4118 -7.4118 1.5851 1.5851 1.6714 1.6714 1.6817 1.6817 1.9068 1.9068 2.4169 2.4169 2.4678 2.4678 3.5022 3.5022 3.8008 3.8008 4.1768 4.1768 4.4838 4.4838 4.9028 4.9028 5.0903 5.0903 10.9650 10.9650 11.0954 11.0954 11.3918 11.3918 11.9387 11.9388 12.2543 12.2543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1916 ( 5244 PWs) bands (ev): -27.5925 -27.5925 -27.5601 -27.5601 -16.5140 -16.5140 -16.2653 -16.2653 -10.4156 -10.4156 -10.3081 -10.3081 -9.3854 -9.3854 -9.2671 -9.2671 -9.1949 -9.1949 -9.1145 -9.1145 -7.6941 -7.6941 -7.4125 -7.4125 1.5721 1.5721 1.6748 1.6748 1.6835 1.6835 1.9064 1.9064 2.4031 2.4031 2.4603 2.4603 3.4260 3.4260 3.6901 3.6901 4.2028 4.2028 4.5974 4.5974 4.9085 4.9085 5.0572 5.0572 11.1434 11.1435 11.4520 11.4520 11.9086 11.9087 12.0346 12.0347 12.2522 12.2525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5254 PWs) bands (ev): -27.5763 -27.5763 -27.5637 -27.5637 -16.4695 -16.4695 -16.3756 -16.3756 -10.4000 -10.4000 -10.3350 -10.3350 -9.3628 -9.3628 -9.2928 -9.2928 -9.2121 -9.2121 -9.1710 -9.1710 -7.5202 -7.5202 -7.3910 -7.3910 1.6806 1.6806 1.8271 1.8271 1.8623 1.8623 1.8762 1.8762 2.1441 2.1441 2.2172 2.2172 3.3867 3.3867 3.4568 3.4568 4.2735 4.2735 4.4852 4.4852 4.6806 4.6806 4.9141 4.9141 11.3301 11.3301 11.3341 11.3341 11.6930 11.6930 11.9178 11.9179 12.4042 12.4044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1916 ( 5257 PWs) bands (ev): -27.5762 -27.5762 -27.5638 -27.5638 -16.4697 -16.4697 -16.3757 -16.3757 -10.4002 -10.4002 -10.3344 -10.3344 -9.3693 -9.3693 -9.2775 -9.2775 -9.2121 -9.2121 -9.1906 -9.1906 -7.5011 -7.5011 -7.3888 -7.3888 1.7236 1.7236 1.8254 1.8254 1.8617 1.8617 1.8890 1.8890 2.1202 2.1202 2.1466 2.1466 3.2675 3.2675 3.3309 3.3309 4.3099 4.3099 4.5137 4.5137 4.8120 4.8120 4.9599 4.9599 11.3269 11.3269 11.3993 11.3993 12.1303 12.1303 12.3721 12.3721 12.4239 12.4239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5265 PWs) bands (ev): -27.5858 -27.5858 -27.5591 -27.5591 -16.5088 -16.5088 -16.3089 -16.3089 -10.4315 -10.4315 -10.2932 -10.2932 -9.4007 -9.4007 -9.2723 -9.2723 -9.2049 -9.2049 -9.0865 -9.0865 -7.6641 -7.6641 -7.4075 -7.4075 1.5162 1.5162 1.6916 1.6916 1.9109 1.9109 1.9615 1.9615 2.1013 2.1013 2.6172 2.6172 3.4255 3.4255 3.6468 3.6468 4.0391 4.0391 4.4086 4.4086 4.8068 4.8068 5.0555 5.0555 11.3053 11.3053 11.5379 11.5379 11.6323 11.6323 12.0340 12.0340 12.2213 12.2213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1916 ( 5259 PWs) bands (ev): -27.5855 -27.5855 -27.5594 -27.5594 -16.5090 -16.5090 -16.3089 -16.3089 -10.4343 -10.4343 -10.2936 -10.2936 -9.4126 -9.4126 -9.2544 -9.2544 -9.2034 -9.2034 -9.0981 -9.0981 -7.6433 -7.6433 -7.4111 -7.4111 1.4791 1.4791 1.7146 1.7146 1.9107 1.9107 1.9508 1.9508 2.0873 2.0873 2.6017 2.6017 3.4473 3.4473 3.6409 3.6409 3.8221 3.8221 4.5899 4.5899 4.8178 4.8178 5.0168 5.0168 11.7730 11.7730 11.8378 11.8378 11.9714 11.9714 12.1798 12.1798 12.3608 12.3608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5272 PWs) bands (ev): -27.5714 -27.5714 -27.5612 -27.5612 -16.4779 -16.4779 -16.4022 -16.4022 -10.4148 -10.4148 -10.3145 -10.3145 -9.3693 -9.3693 -9.2725 -9.2725 -9.2319 -9.2319 -9.1147 -9.1147 -7.5428 -7.5428 -7.4352 -7.4352 1.5401 1.5401 1.7697 1.7697 1.8484 1.8484 1.9733 1.9733 2.2306 2.2306 2.5190 2.5190 3.1943 3.1943 3.3090 3.3090 4.1127 4.1127 4.4671 4.4671 4.6500 4.6500 4.8948 4.8948 11.5881 11.5881 11.6430 11.6430 11.6909 11.6909 11.9828 11.9828 12.5456 12.5456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1916 ( 5255 PWs) bands (ev): -27.5713 -27.5713 -27.5612 -27.5612 -16.4780 -16.4780 -16.4022 -16.4022 -10.4172 -10.4172 -10.3135 -10.3135 -9.3772 -9.3772 -9.2764 -9.2764 -9.2094 -9.2094 -9.1357 -9.1357 -7.5220 -7.5220 -7.4311 -7.4311 1.4519 1.4519 1.6917 1.6917 1.9053 1.9053 1.9793 1.9793 2.2318 2.2318 2.5140 2.5140 3.2613 3.2613 3.3440 3.3440 4.0429 4.0429 4.4364 4.4364 4.6658 4.6658 4.8727 4.8727 11.8191 11.8191 11.8639 11.8639 12.3071 12.3071 12.4266 12.4266 12.6744 12.6744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5272 PWs) bands (ev): -27.5621 -27.5621 -27.5582 -27.5582 -16.4829 -16.4829 -16.4541 -16.4541 -10.3956 -10.3956 -10.3235 -10.3235 -9.3421 -9.3421 -9.2898 -9.2898 -9.1610 -9.1610 -9.1111 -9.1111 -7.5681 -7.5681 -7.5251 -7.5251 1.4174 1.4174 1.5104 1.5104 2.1313 2.1313 2.1654 2.1654 2.4776 2.4776 2.6155 2.6155 2.9832 2.9832 3.0697 3.0697 4.0686 4.0686 4.3629 4.3629 4.5272 4.5272 4.7195 4.7195 11.6087 11.6087 11.7264 11.7264 12.0445 12.0445 12.7634 12.7634 13.1972 13.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1916 ( 5281 PWs) bands (ev): -27.5621 -27.5621 -27.5582 -27.5582 -16.4830 -16.4830 -16.4541 -16.4541 -10.3987 -10.3987 -10.3238 -10.3238 -9.3560 -9.3560 -9.2854 -9.2854 -9.1487 -9.1487 -9.1253 -9.1253 -7.5484 -7.5484 -7.5135 -7.5135 1.3222 1.3222 1.4409 1.4409 2.1247 2.1247 2.1408 2.1408 2.4816 2.4816 2.6126 2.6126 3.1122 3.1122 3.1620 3.1620 4.0549 4.0549 4.3685 4.3685 4.4568 4.4568 4.6654 4.6654 12.0408 12.0408 12.1661 12.1661 12.5447 12.5447 12.8235 12.8235 13.1203 13.1204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1916 ( 5244 PWs) bands (ev): -27.5925 -27.5925 -27.5601 -27.5601 -16.5140 -16.5140 -16.2653 -16.2653 -10.4156 -10.4156 -10.3081 -10.3081 -9.3854 -9.3854 -9.2671 -9.2671 -9.1949 -9.1949 -9.1145 -9.1145 -7.6941 -7.6941 -7.4125 -7.4125 1.5721 1.5721 1.6748 1.6748 1.6835 1.6835 1.9064 1.9064 2.4031 2.4031 2.4603 2.4603 3.4260 3.4260 3.6901 3.6901 4.2028 4.2028 4.5974 4.5974 4.9085 4.9085 5.0572 5.0572 11.1434 11.1434 11.4520 11.4520 11.9086 11.9086 12.0345 12.0346 12.2148 12.2148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1916 ( 5257 PWs) bands (ev): -27.5762 -27.5762 -27.5638 -27.5638 -16.4697 -16.4697 -16.3757 -16.3757 -10.4002 -10.4002 -10.3344 -10.3344 -9.3693 -9.3693 -9.2775 -9.2775 -9.2121 -9.2121 -9.1906 -9.1906 -7.5011 -7.5011 -7.3888 -7.3888 1.7236 1.7236 1.8254 1.8254 1.8617 1.8617 1.8890 1.8890 2.1202 2.1202 2.1466 2.1466 3.2675 3.2675 3.3309 3.3309 4.3099 4.3099 4.5137 4.5137 4.8120 4.8120 4.9599 4.9599 11.3269 11.3269 11.3993 11.3993 12.1303 12.1303 12.3721 12.3721 12.4239 12.4239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.0000 ( 5265 PWs) bands (ev): -27.5858 -27.5858 -27.5591 -27.5591 -16.5088 -16.5088 -16.3089 -16.3089 -10.4315 -10.4315 -10.2932 -10.2932 -9.4007 -9.4007 -9.2723 -9.2723 -9.2049 -9.2049 -9.0865 -9.0865 -7.6641 -7.6641 -7.4075 -7.4075 1.5162 1.5162 1.6916 1.6916 1.9109 1.9109 1.9615 1.9615 2.1013 2.1013 2.6172 2.6172 3.4255 3.4255 3.6468 3.6468 4.0391 4.0391 4.4086 4.4086 4.8068 4.8068 5.0555 5.0555 11.3053 11.3053 11.5379 11.5379 11.6323 11.6323 12.0340 12.0340 12.2213 12.2214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1916 ( 5259 PWs) bands (ev): -27.5855 -27.5855 -27.5594 -27.5594 -16.5090 -16.5090 -16.3089 -16.3089 -10.4343 -10.4343 -10.2936 -10.2936 -9.4126 -9.4126 -9.2544 -9.2544 -9.2034 -9.2034 -9.0981 -9.0981 -7.6433 -7.6433 -7.4111 -7.4111 1.4791 1.4791 1.7146 1.7146 1.9107 1.9107 1.9508 1.9508 2.0873 2.0873 2.6017 2.6017 3.4473 3.4473 3.6409 3.6409 3.8221 3.8221 4.5899 4.5899 4.8178 4.8178 5.0168 5.0168 11.7730 11.7730 11.8378 11.8378 11.9714 11.9714 12.1798 12.1798 12.3607 12.3607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1916 ( 5259 PWs) bands (ev): -27.5855 -27.5855 -27.5594 -27.5594 -16.5090 -16.5090 -16.3089 -16.3089 -10.4343 -10.4343 -10.2936 -10.2936 -9.4126 -9.4126 -9.2544 -9.2544 -9.2034 -9.2034 -9.0981 -9.0981 -7.6433 -7.6433 -7.4111 -7.4111 1.4791 1.4791 1.7146 1.7146 1.9107 1.9107 1.9508 1.9508 2.0873 2.0873 2.6017 2.6017 3.4473 3.4473 3.6409 3.6409 3.8221 3.8221 4.5899 4.5899 4.8178 4.8178 5.0168 5.0168 11.7730 11.7730 11.8378 11.8378 11.9714 11.9714 12.1798 12.1798 12.3608 12.3608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 5272 PWs) bands (ev): -27.5714 -27.5714 -27.5612 -27.5612 -16.4779 -16.4779 -16.4022 -16.4022 -10.4148 -10.4148 -10.3145 -10.3145 -9.3693 -9.3693 -9.2725 -9.2725 -9.2319 -9.2319 -9.1147 -9.1147 -7.5428 -7.5428 -7.4352 -7.4352 1.5401 1.5401 1.7697 1.7697 1.8484 1.8484 1.9733 1.9733 2.2306 2.2306 2.5190 2.5190 3.1943 3.1943 3.3090 3.3090 4.1127 4.1127 4.4671 4.4671 4.6500 4.6500 4.8948 4.8948 11.5881 11.5881 11.6430 11.6430 11.6909 11.6909 11.9828 11.9828 12.5456 12.5456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1916 ( 5255 PWs) bands (ev): -27.5713 -27.5713 -27.5612 -27.5612 -16.4780 -16.4780 -16.4022 -16.4022 -10.4172 -10.4172 -10.3135 -10.3135 -9.3772 -9.3772 -9.2764 -9.2764 -9.2094 -9.2094 -9.1357 -9.1357 -7.5220 -7.5220 -7.4311 -7.4311 1.4519 1.4519 1.6917 1.6917 1.9053 1.9053 1.9793 1.9793 2.2318 2.2318 2.5140 2.5140 3.2613 3.2613 3.3440 3.3440 4.0429 4.0429 4.4364 4.4364 4.6658 4.6658 4.8727 4.8727 11.8191 11.8191 11.8639 11.8639 12.3071 12.3071 12.4266 12.4266 12.6744 12.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1916 ( 5255 PWs) bands (ev): -27.5713 -27.5713 -27.5612 -27.5612 -16.4780 -16.4780 -16.4022 -16.4022 -10.4172 -10.4172 -10.3135 -10.3135 -9.3772 -9.3772 -9.2764 -9.2764 -9.2094 -9.2094 -9.1357 -9.1357 -7.5220 -7.5220 -7.4311 -7.4311 1.4519 1.4519 1.6917 1.6917 1.9053 1.9053 1.9793 1.9793 2.2318 2.2318 2.5140 2.5140 3.2613 3.2613 3.3440 3.3440 4.0429 4.0429 4.4364 4.4364 4.6658 4.6658 4.8727 4.8727 11.8191 11.8191 11.8639 11.8639 12.3071 12.3071 12.4266 12.4266 12.6745 12.6746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1916 ( 5255 PWs) bands (ev): -27.5713 -27.5713 -27.5612 -27.5612 -16.4780 -16.4780 -16.4022 -16.4022 -10.4172 -10.4172 -10.3135 -10.3135 -9.3772 -9.3772 -9.2764 -9.2764 -9.2094 -9.2094 -9.1357 -9.1357 -7.5220 -7.5220 -7.4311 -7.4311 1.4519 1.4519 1.6917 1.6917 1.9053 1.9053 1.9793 1.9793 2.2318 2.2318 2.5140 2.5140 3.2613 3.2613 3.3440 3.3440 4.0429 4.0429 4.4364 4.4364 4.6658 4.6658 4.8727 4.8727 11.8191 11.8191 11.8639 11.8639 12.3071 12.3071 12.4266 12.4267 12.6744 12.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.0000 ( 5272 PWs) bands (ev): -27.5621 -27.5621 -27.5582 -27.5582 -16.4829 -16.4829 -16.4541 -16.4541 -10.3956 -10.3956 -10.3235 -10.3235 -9.3421 -9.3421 -9.2898 -9.2898 -9.1610 -9.1610 -9.1111 -9.1111 -7.5681 -7.5681 -7.5251 -7.5251 1.4174 1.4174 1.5104 1.5104 2.1313 2.1313 2.1654 2.1654 2.4776 2.4776 2.6155 2.6155 2.9832 2.9832 3.0697 3.0697 4.0686 4.0686 4.3629 4.3629 4.5272 4.5272 4.7195 4.7195 11.6087 11.6087 11.7264 11.7264 12.0445 12.0445 12.7634 12.7634 13.1972 13.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1916 ( 5281 PWs) bands (ev): -27.5621 -27.5621 -27.5582 -27.5582 -16.4830 -16.4830 -16.4541 -16.4541 -10.3987 -10.3987 -10.3238 -10.3238 -9.3560 -9.3560 -9.2854 -9.2854 -9.1487 -9.1487 -9.1253 -9.1253 -7.5484 -7.5484 -7.5135 -7.5135 1.3222 1.3222 1.4409 1.4409 2.1247 2.1247 2.1408 2.1408 2.4816 2.4816 2.6126 2.6126 3.1122 3.1122 3.1620 3.1620 4.0549 4.0549 4.3685 4.3685 4.4568 4.4568 4.6654 4.6654 12.0408 12.0408 12.1661 12.1661 12.5447 12.5447 12.8235 12.8235 13.1203 13.1204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1916 ( 5281 PWs) bands (ev): -27.5621 -27.5621 -27.5582 -27.5582 -16.4830 -16.4830 -16.4541 -16.4541 -10.3987 -10.3987 -10.3238 -10.3238 -9.3560 -9.3560 -9.2854 -9.2854 -9.1487 -9.1487 -9.1253 -9.1253 -7.5484 -7.5484 -7.5135 -7.5135 1.3222 1.3222 1.4409 1.4409 2.1247 2.1247 2.1408 2.1408 2.4816 2.4816 2.6126 2.6126 3.1122 3.1122 3.1620 3.1620 4.0549 4.0549 4.3685 4.3685 4.4568 4.4568 4.6654 4.6654 12.0408 12.0408 12.1661 12.1661 12.5447 12.5447 12.8235 12.8235 13.1203 13.1203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1180 ev ! total energy = -298.52083595 Ry Harris-Foulkes estimate = -298.52083595 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.51275088 Ry hartree contribution = 77.74262715 Ry xc contribution = -73.75025160 Ry ewald contribution = -193.00046062 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrBrF.save init_run : 1.08s CPU 1.24s WALL ( 1 calls) electrons : 27.89s CPU 29.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 23.94s CPU 24.92s WALL ( 9 calls) sum_band : 3.37s CPU 3.44s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.53s CPU 0.54s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 456 calls) cegterg : 23.05s CPU 23.39s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.54s WALL ( 216 calls) addusdens : 0.38s CPU 0.38s WALL ( 9 calls) Called by *egterg: h_psi : 12.75s CPU 13.02s WALL ( 1084 calls) s_psi : 0.78s CPU 0.75s WALL ( 1084 calls) g_psi : 0.04s CPU 0.04s WALL ( 844 calls) cdiaghg : 7.49s CPU 7.37s WALL ( 1060 calls) cegterg:over : 0.83s CPU 0.92s WALL ( 844 calls) cegterg:upda : 0.77s CPU 0.87s WALL ( 844 calls) cegterg:last : 0.27s CPU 0.25s WALL ( 216 calls) cdiaghg:chol : 0.42s CPU 0.43s WALL ( 1060 calls) cdiaghg:inve : 0.33s CPU 0.27s WALL ( 1060 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 2120 calls) Called by h_psi: h_psi:vloc : 10.87s CPU 11.08s WALL ( 1084 calls) h_psi:vnl : 1.79s CPU 1.87s WALL ( 1084 calls) add_vuspsi : 0.88s CPU 0.89s WALL ( 1084 calls) General routines calbec : 1.18s CPU 1.27s WALL ( 1300 calls) fft : 0.09s CPU 0.09s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 11.80s CPU 12.17s WALL ( 165484 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.24s CPU 5.20s WALL ( 165854 calls) PWSCF : 31.89s CPU 36.17s WALL This run was terminated on: 16: 3:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=