Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2: 0: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 26 7 5438 1566 227 Max 61 27 8 5451 1591 234 Sum 4369 1911 531 391999 113483 16513 bravais-lattice index = 14 lattice parameter (alat) = 7.7668 a.u. unit-cell volume = 2375.4085 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 7.766774 celldm(2)= 1.990268 celldm(3)= 2.547445 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 1.990268 0.000000 ) a(3) = ( 0.000000 0.000000 2.547445 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.502445 -0.000000 ) b(3) = ( 0.000000 0.000000 0.392550 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Br 7.00 79.90400 Br( 1.00) Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 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 =( 0.5000000 ) ( 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 ) 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= 15 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 0.1308500), wk = 0.0444444 k( 3) = ( 0.0000000 0.1674817 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1674817 0.1308500), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1308500), wk = 0.0888889 k( 7) = ( 0.2000000 0.1674817 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1674817 0.1308500), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1308500), wk = 0.0888889 k( 11) = ( 0.4000000 0.1674817 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1674817 0.1308500), wk = 0.0888889 k( 13) = ( 0.0000000 0.1674817 -0.1308500), wk = 0.0444444 k( 14) = ( -0.2000000 0.1674817 -0.1308500), wk = 0.0888889 k( 15) = ( -0.4000000 0.1674817 -0.1308500), wk = 0.0888889 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 = 0.0444444 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 = 0.0888889 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 = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 391999 G-vectors FFT dimensions: ( 54, 108, 135) Smooth grid: 113483 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 426, 134) NL pseudopotentials 0.81 Mb ( 213, 248) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5440) G-vector shells 0.02 Mb ( 2709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.48 Mb ( 426, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 111.99618, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 56.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 1.9 total cpu time spent up to now is 49.2 secs total energy = -821.71385181 Ry Harris-Foulkes estimate = -822.29310674 Ry estimated scf accuracy < 0.77844378 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 2.6 total cpu time spent up to now is 74.8 secs total energy = -821.80333293 Ry Harris-Foulkes estimate = -822.41834480 Ry estimated scf accuracy < 1.35459433 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.0 secs total energy = -822.08456617 Ry Harris-Foulkes estimate = -822.09236458 Ry estimated scf accuracy < 0.01896606 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.4 total cpu time spent up to now is 128.8 secs total energy = -822.08926988 Ry Harris-Foulkes estimate = -822.09016621 Ry estimated scf accuracy < 0.00226914 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 4.8 total cpu time spent up to now is 168.2 secs total energy = -822.08967945 Ry Harris-Foulkes estimate = -822.08989926 Ry estimated scf accuracy < 0.00043989 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 2.3 total cpu time spent up to now is 191.7 secs total energy = -822.08978767 Ry Harris-Foulkes estimate = -822.08981122 Ry estimated scf accuracy < 0.00005117 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 213.5 secs total energy = -822.08979690 Ry Harris-Foulkes estimate = -822.08980073 Ry estimated scf accuracy < 0.00000706 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 2.9 total cpu time spent up to now is 239.0 secs total energy = -822.08979752 Ry Harris-Foulkes estimate = -822.08980321 Ry estimated scf accuracy < 0.00002111 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 2.4 total cpu time spent up to now is 261.7 secs total energy = -822.08980029 Ry Harris-Foulkes estimate = -822.08980029 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 291.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14191 PWs) bands (ev): -17.7944 -17.7944 -17.7941 -17.7941 -17.7927 -17.7927 -17.7923 -17.7923 -17.7786 -17.7786 -17.7785 -17.7785 -17.7749 -17.7749 -17.7747 -17.7747 -14.8294 -14.8294 -14.8287 -14.8287 -14.8202 -14.8202 -14.8192 -14.8192 -14.8077 -14.8077 -14.8071 -14.8071 -14.8070 -14.8070 -14.8058 -14.8058 -14.7963 -14.7963 -14.7959 -14.7959 -14.7867 -14.7867 -14.7860 -14.7860 -8.3299 -8.3299 -7.9585 -7.9585 -7.8735 -7.8735 -7.8316 -7.8316 -7.1794 -7.1794 -6.7173 -6.7173 -6.1071 -6.1071 -6.0473 -6.0473 -3.3348 -3.3348 -3.2876 -3.2876 -2.4162 -2.4162 -2.1851 -2.1851 2.1355 2.1355 2.3551 2.3551 2.9600 2.9600 3.0511 3.0511 3.0849 3.0849 3.4259 3.4259 3.6158 3.6158 3.7808 3.7808 3.8619 3.8619 3.8812 3.8812 4.2684 4.2684 4.3260 4.3260 4.4223 4.4223 4.6744 4.6744 4.8445 4.8445 4.8714 4.8714 5.0367 5.0367 5.1156 5.1156 5.3339 5.3339 5.3631 5.3631 5.5973 5.5973 5.9022 5.9022 5.9587 5.9587 6.1090 6.1090 6.8971 6.8971 7.4888 7.4888 8.1389 8.1389 8.4211 8.4211 8.6968 8.6968 9.0657 9.0657 9.5496 9.5496 9.6212 9.6212 9.9744 9.9744 10.1420 10.1420 10.3584 10.3584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1309 ( 14196 PWs) bands (ev): -17.7943 -17.7943 -17.7941 -17.7941 -17.7926 -17.7926 -17.7925 -17.7925 -17.7786 -17.7786 -17.7785 -17.7785 -17.7748 -17.7748 -17.7747 -17.7747 -14.8293 -14.8293 -14.8289 -14.8289 -14.8199 -14.8199 -14.8194 -14.8194 -14.8076 -14.8076 -14.8074 -14.8074 -14.8065 -14.8065 -14.8060 -14.8060 -14.7962 -14.7962 -14.7960 -14.7960 -14.7865 -14.7865 -14.7862 -14.7862 -8.2601 -8.2601 -8.0838 -8.0838 -7.8630 -7.8630 -7.8421 -7.8421 -7.0293 -7.0293 -6.8074 -6.8074 -6.0938 -6.0938 -6.0639 -6.0639 -3.3360 -3.3360 -3.3128 -3.3128 -2.3439 -2.3439 -2.2274 -2.2274 2.1101 2.1101 2.1862 2.1862 2.9934 2.9934 3.1037 3.1037 3.4039 3.4039 3.4534 3.4534 3.5651 3.5651 3.6476 3.6476 3.9183 3.9183 3.9410 3.9410 4.2143 4.2143 4.2734 4.2734 4.5175 4.5175 4.5963 4.5963 4.7151 4.7151 4.9638 4.9638 5.0503 5.0503 5.1243 5.1243 5.2448 5.2448 5.4624 5.4624 5.5422 5.5422 5.7767 5.7767 5.9988 5.9988 6.1735 6.1735 7.0389 7.0389 7.2426 7.2426 8.2719 8.2719 8.3258 8.3258 8.7289 8.7289 8.8561 8.8561 9.6007 9.6007 9.7571 9.7571 9.9514 9.9514 10.1383 10.1383 10.4278 10.4278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675-0.0000 ( 14183 PWs) bands (ev): -17.7943 -17.7943 -17.7941 -17.7941 -17.7926 -17.7926 -17.7924 -17.7924 -17.7786 -17.7786 -17.7785 -17.7785 -17.7748 -17.7748 -17.7747 -17.7747 -14.8292 -14.8292 -14.8288 -14.8288 -14.8199 -14.8199 -14.8194 -14.8194 -14.8076 -14.8076 -14.8073 -14.8073 -14.8066 -14.8066 -14.8060 -14.8060 -14.7962 -14.7962 -14.7960 -14.7960 -14.7865 -14.7865 -14.7862 -14.7862 -8.2313 -8.2313 -8.0081 -8.0081 -7.9224 -7.9224 -7.8526 -7.8526 -7.1161 -7.1161 -6.8917 -6.8917 -6.0197 -6.0197 -5.9820 -5.9820 -3.3444 -3.3444 -3.3265 -3.3265 -2.3128 -2.3128 -2.2041 -2.2041 2.0710 2.0710 2.2608 2.2608 2.8997 2.8997 2.9736 2.9736 3.2403 3.2403 3.4506 3.4506 3.6629 3.6629 3.7773 3.7773 3.8574 3.8574 3.9469 3.9469 4.1207 4.1207 4.2718 4.2718 4.4246 4.4246 4.5038 4.5038 4.6419 4.6419 4.7158 4.7158 5.0362 5.0362 5.1183 5.1183 5.3871 5.3871 5.4994 5.4994 5.8261 5.8261 5.9925 5.9925 6.1922 6.1922 6.2615 6.2615 7.0836 7.0836 7.3541 7.3541 8.0825 8.0825 8.5382 8.5382 8.6938 8.6938 8.9804 8.9804 9.4289 9.4289 9.7174 9.7174 9.8103 9.8103 9.9381 9.9381 10.4291 10.4295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675 0.1309 ( 14183 PWs) bands (ev): -17.7943 -17.7943 -17.7942 -17.7942 -17.7925 -17.7925 -17.7925 -17.7925 -17.7786 -17.7786 -17.7785 -17.7785 -17.7748 -17.7748 -17.7748 -17.7748 -14.8292 -14.8292 -14.8289 -14.8289 -14.8198 -14.8198 -14.8196 -14.8196 -14.8075 -14.8075 -14.8074 -14.8074 -14.8065 -14.8065 -14.8062 -14.8062 -14.7961 -14.7961 -14.7960 -14.7960 -14.7864 -14.7864 -14.7863 -14.7863 -8.1705 -8.1705 -8.0245 -8.0245 -7.9685 -7.9685 -7.8945 -7.8945 -7.0283 -7.0283 -6.9202 -6.9202 -6.0160 -6.0160 -5.9973 -5.9973 -3.3488 -3.3488 -3.3398 -3.3398 -2.2822 -2.2822 -2.2274 -2.2274 2.1124 2.1124 2.2246 2.2246 3.0306 3.0306 3.0731 3.0731 3.2953 3.2953 3.4194 3.4194 3.5185 3.5185 3.5788 3.5788 3.7812 3.7812 3.9389 3.9389 3.9957 3.9957 4.1187 4.1187 4.4726 4.4726 4.6797 4.6797 4.8608 4.8608 4.9184 4.9184 5.1641 5.1641 5.1787 5.1787 5.3442 5.3442 5.5971 5.5971 5.7315 5.7315 5.8194 5.8194 6.0186 6.0186 6.1441 6.1441 7.1042 7.1042 7.2632 7.2632 8.2994 8.2994 8.5051 8.5051 8.6975 8.6975 8.8416 8.8416 9.5901 9.5901 9.7110 9.7110 9.7566 9.7566 9.9121 9.9121 10.4941 10.4968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14173 PWs) bands (ev): -17.7939 -17.7939 -17.7936 -17.7936 -17.7919 -17.7919 -17.7917 -17.7917 -17.7785 -17.7785 -17.7784 -17.7784 -17.7749 -17.7749 -17.7747 -17.7747 -14.8278 -14.8278 -14.8270 -14.8270 -14.8175 -14.8175 -14.8167 -14.8167 -14.8116 -14.8116 -14.8105 -14.8105 -14.8098 -14.8098 -14.8090 -14.8090 -14.7935 -14.7935 -14.7931 -14.7931 -14.7865 -14.7865 -14.7860 -14.7860 -8.1550 -8.1550 -7.8615 -7.8615 -7.7863 -7.7863 -7.7500 -7.7500 -6.9220 -6.9220 -6.5909 -6.5909 -5.9412 -5.9412 -5.8733 -5.8733 -3.6590 -3.6590 -3.4948 -3.4948 -2.7069 -2.7069 -2.4567 -2.4567 1.9637 1.9637 2.2119 2.2119 2.3201 2.3201 2.5686 2.5686 2.7354 2.7354 3.1340 3.1340 3.3112 3.3112 3.3540 3.3540 3.5434 3.5434 3.6879 3.6879 3.8182 3.8182 3.9594 3.9594 4.1988 4.1988 4.4142 4.4142 4.5466 4.5466 4.8746 4.8746 5.2103 5.2103 5.3997 5.3997 5.4104 5.4104 5.5490 5.5490 5.6616 5.6616 5.8755 5.8755 5.9077 5.9077 6.2226 6.2226 7.2315 7.2315 7.7866 7.7866 8.5262 8.5262 8.9103 8.9103 9.0963 9.0963 9.3573 9.3573 9.7304 9.7304 9.8944 9.8944 9.9579 9.9579 10.4190 10.4190 10.6226 10.6226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1309 ( 14183 PWs) bands (ev): -17.7939 -17.7939 -17.7936 -17.7936 -17.7919 -17.7919 -17.7917 -17.7917 -17.7785 -17.7785 -17.7784 -17.7784 -17.7749 -17.7749 -17.7748 -17.7748 -14.8277 -14.8277 -14.8271 -14.8271 -14.8173 -14.8173 -14.8169 -14.8169 -14.8115 -14.8115 -14.8106 -14.8106 -14.8097 -14.8097 -14.8090 -14.8090 -14.7935 -14.7935 -14.7932 -14.7932 -14.7864 -14.7864 -14.7860 -14.7860 -8.0955 -8.0955 -7.9529 -7.9529 -7.7770 -7.7770 -7.7589 -7.7589 -6.8197 -6.8197 -6.6580 -6.6580 -5.9250 -5.9250 -5.8911 -5.8911 -3.6276 -3.6276 -3.5457 -3.5457 -2.6382 -2.6382 -2.5130 -2.5130 2.0004 2.0004 2.2402 2.2402 2.3667 2.3667 2.6313 2.6313 2.6688 2.6688 3.0154 3.0154 3.1387 3.1387 3.2844 3.2844 3.4265 3.4265 3.7277 3.7277 3.9834 3.9834 4.1417 4.1417 4.2961 4.2961 4.3988 4.3988 4.7536 4.7536 4.8622 4.8622 5.1528 5.1528 5.2913 5.2913 5.4632 5.4632 5.5554 5.5554 5.7083 5.7083 5.8018 5.8018 5.8322 5.8322 6.0352 6.0352 7.2970 7.2970 7.7159 7.7159 8.5344 8.5344 8.8256 8.8256 9.0920 9.0920 9.4387 9.4387 9.8916 9.8916 10.0110 10.0110 10.0917 10.0917 10.3074 10.3074 10.5787 10.5787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675-0.0000 ( 14166 PWs) bands (ev): -17.7938 -17.7938 -17.7937 -17.7937 -17.7919 -17.7919 -17.7917 -17.7917 -17.7785 -17.7785 -17.7784 -17.7784 -17.7749 -17.7749 -17.7747 -17.7747 -14.8276 -14.8276 -14.8272 -14.8272 -14.8173 -14.8173 -14.8169 -14.8169 -14.8113 -14.8113 -14.8108 -14.8108 -14.8095 -14.8095 -14.8092 -14.8092 -14.7934 -14.7934 -14.7932 -14.7932 -14.7863 -14.7863 -14.7861 -14.7861 -8.0705 -8.0705 -7.8883 -7.8883 -7.8304 -7.8304 -7.7706 -7.7706 -6.8847 -6.8847 -6.7199 -6.7199 -5.8686 -5.8686 -5.8321 -5.8321 -3.6329 -3.6329 -3.5557 -3.5557 -2.6205 -2.6205 -2.5005 -2.5005 2.0424 2.0424 2.2152 2.2152 2.4184 2.4184 2.6041 2.6041 2.7616 2.7616 2.9551 2.9551 3.0103 3.0103 3.1094 3.1094 3.5256 3.5256 3.7619 3.7619 3.8736 3.8736 4.0271 4.0271 4.3285 4.3285 4.3870 4.3870 4.8783 4.8783 5.0352 5.0352 5.2258 5.2258 5.3348 5.3348 5.4286 5.4286 5.4914 5.4914 5.6237 5.6237 5.7102 5.7102 5.9039 5.9039 6.1007 6.1007 7.2239 7.2239 7.7063 7.7063 8.5771 8.5771 8.8722 8.8722 9.2203 9.2203 9.3278 9.3278 9.7917 9.7917 9.9134 9.9134 10.1699 10.1699 10.3205 10.3205 10.4946 10.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675 0.1309 ( 14177 PWs) bands (ev): -17.7938 -17.7938 -17.7937 -17.7937 -17.7918 -17.7918 -17.7917 -17.7917 -17.7785 -17.7785 -17.7784 -17.7784 -17.7749 -17.7749 -17.7747 -17.7747 -14.8275 -14.8275 -14.8272 -14.8272 -14.8172 -14.8172 -14.8170 -14.8170 -14.8113 -14.8113 -14.8108 -14.8108 -14.8095 -14.8095 -14.8092 -14.8092 -14.7934 -14.7934 -14.7932 -14.7932 -14.7863 -14.7863 -14.7861 -14.7861 -8.0196 -8.0196 -7.9019 -7.9019 -7.8603 -7.8603 -7.8018 -7.8018 -6.8270 -6.8270 -6.7464 -6.7464 -5.8615 -5.8615 -5.8431 -5.8431 -3.6128 -3.6128 -3.5732 -3.5732 -2.6004 -2.6004 -2.5392 -2.5392 2.0191 2.0191 2.1937 2.1937 2.4049 2.4049 2.6170 2.6170 2.7972 2.7972 3.0252 3.0252 3.1381 3.1381 3.2721 3.2721 3.5827 3.5827 3.6750 3.6750 3.7845 3.7845 3.9390 3.9390 4.1894 4.1894 4.4504 4.4504 4.6117 4.6117 4.8529 4.8529 5.1981 5.1981 5.3317 5.3317 5.4957 5.4957 5.6239 5.6239 5.7205 5.7205 5.8183 5.8183 5.9245 5.9245 6.0540 6.0540 7.3850 7.3850 7.6664 7.6664 8.6027 8.6027 8.7675 8.7675 9.1670 9.1670 9.3656 9.3656 9.8139 9.8139 9.8944 9.8944 10.2839 10.2839 10.3530 10.3530 10.5321 10.5321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14190 PWs) bands (ev): -17.7929 -17.7929 -17.7927 -17.7927 -17.7919 -17.7919 -17.7917 -17.7917 -17.7772 -17.7772 -17.7769 -17.7769 -17.7754 -17.7754 -17.7752 -17.7752 -14.8294 -14.8294 -14.8289 -14.8289 -14.8251 -14.8251 -14.8249 -14.8249 -14.8113 -14.8113 -14.8104 -14.8104 -14.8091 -14.8091 -14.8082 -14.8082 -14.7860 -14.7860 -14.7858 -14.7858 -14.7837 -14.7837 -14.7835 -14.7835 -7.8061 -7.8061 -7.7048 -7.7048 -7.6329 -7.6329 -7.6166 -7.6166 -6.2534 -6.2534 -6.2230 -6.2230 -5.7577 -5.7577 -5.7363 -5.7363 -3.9613 -3.9613 -3.8799 -3.8799 -3.4568 -3.4568 -3.2675 -3.2675 1.6534 1.6534 1.7540 1.7540 1.8496 1.8496 2.1445 2.1445 2.2994 2.2994 2.4180 2.4180 2.7216 2.7216 3.2105 3.2105 3.5965 3.5965 3.6539 3.6539 3.6739 3.6739 4.0313 4.0313 4.2158 4.2158 4.3605 4.3605 4.4124 4.4124 4.4670 4.4670 4.7877 4.7877 5.0356 5.0356 5.1554 5.1554 5.4002 5.4002 5.5922 5.5922 5.7126 5.7126 5.7830 5.7830 5.8763 5.8763 7.9555 7.9555 8.1152 8.1152 8.4066 8.4066 8.6587 8.6587 9.4279 9.4279 9.7786 9.7786 10.0441 10.0441 10.2156 10.2156 10.6786 10.6786 10.8823 10.8823 11.0801 11.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1309 ( 14186 PWs) bands (ev): -17.7929 -17.7929 -17.7927 -17.7927 -17.7919 -17.7919 -17.7917 -17.7917 -17.7771 -17.7771 -17.7770 -17.7770 -17.7754 -17.7754 -17.7752 -17.7752 -14.8293 -14.8293 -14.8290 -14.8290 -14.8252 -14.8252 -14.8248 -14.8248 -14.8111 -14.8111 -14.8106 -14.8106 -14.8089 -14.8089 -14.8083 -14.8083 -14.7861 -14.7861 -14.7857 -14.7857 -14.7838 -14.7838 -14.7834 -14.7834 -7.7819 -7.7819 -7.7314 -7.7314 -7.6283 -7.6283 -7.6202 -7.6202 -6.2504 -6.2504 -6.2348 -6.2348 -5.7449 -5.7449 -5.7347 -5.7347 -3.9478 -3.9478 -3.9063 -3.9063 -3.4064 -3.4064 -3.3123 -3.3123 1.6425 1.6425 1.7124 1.7124 2.0160 2.0160 2.2441 2.2441 2.3367 2.3367 2.4301 2.4301 2.7264 2.7264 2.7983 2.7983 3.3655 3.3655 3.5757 3.5757 3.7678 3.7678 3.9553 3.9553 4.1006 4.1006 4.4632 4.4632 4.5565 4.5565 4.8007 4.8007 4.8700 4.8700 5.0662 5.0662 5.3087 5.3087 5.3542 5.3542 5.5384 5.5384 5.6668 5.6668 5.8261 5.8261 5.9366 5.9366 7.6978 7.6978 8.1796 8.1796 8.2290 8.2290 8.6905 8.6905 9.3804 9.3804 9.5498 9.5498 10.1080 10.1080 10.3106 10.3106 10.7068 10.7068 10.9333 10.9334 11.0379 11.0380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675-0.0000 ( 14184 PWs) bands (ev): -17.7929 -17.7929 -17.7928 -17.7928 -17.7919 -17.7919 -17.7917 -17.7917 -17.7772 -17.7772 -17.7769 -17.7769 -17.7754 -17.7754 -17.7752 -17.7752 -14.8293 -14.8293 -14.8289 -14.8289 -14.8252 -14.8252 -14.8249 -14.8249 -14.8111 -14.8111 -14.8106 -14.8106 -14.8089 -14.8089 -14.8084 -14.8084 -14.7860 -14.7860 -14.7857 -14.7857 -14.7838 -14.7838 -14.7834 -14.7834 -7.7625 -7.7625 -7.6827 -7.6827 -7.6760 -7.6760 -7.6372 -7.6372 -6.2645 -6.2645 -6.2475 -6.2475 -5.7345 -5.7345 -5.7219 -5.7219 -3.9513 -3.9513 -3.9123 -3.9123 -3.4090 -3.4090 -3.3158 -3.3158 1.6819 1.6819 1.7933 1.7933 1.8277 1.8277 2.0503 2.0503 2.5151 2.5151 2.7470 2.7470 2.7815 2.7815 3.0489 3.0489 3.3688 3.3688 3.4495 3.4495 3.8451 3.8451 4.0350 4.0350 4.0844 4.0844 4.2955 4.2955 4.4723 4.4723 4.6794 4.6794 4.9619 4.9619 5.0582 5.0582 5.1554 5.1554 5.3234 5.3234 5.4129 5.4129 5.5377 5.5377 5.6683 5.6683 5.7119 5.7119 7.7872 7.7872 7.9817 7.9817 8.4805 8.4805 8.7069 8.7069 9.7178 9.7178 9.8044 9.8044 10.0366 10.0366 10.1376 10.1376 10.7562 10.7562 10.9093 10.9093 11.1129 11.1129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675 0.1309 ( 14186 PWs) bands (ev): -17.7928 -17.7928 -17.7928 -17.7928 -17.7918 -17.7918 -17.7918 -17.7918 -17.7771 -17.7771 -17.7770 -17.7770 -17.7754 -17.7754 -17.7752 -17.7752 -14.8292 -14.8292 -14.8290 -14.8290 -14.8251 -14.8251 -14.8249 -14.8249 -14.8110 -14.8110 -14.8108 -14.8108 -14.8087 -14.8087 -14.8084 -14.8084 -14.7860 -14.7860 -14.7858 -14.7858 -14.7837 -14.7837 -14.7834 -14.7834 -7.7432 -7.7432 -7.7036 -7.7036 -7.6659 -7.6659 -7.6467 -7.6467 -6.2618 -6.2618 -6.2531 -6.2531 -5.7302 -5.7302 -5.7239 -5.7239 -3.9343 -3.9343 -3.9117 -3.9117 -3.3948 -3.3948 -3.3467 -3.3467 1.6643 1.6643 1.7153 1.7153 1.9436 1.9436 2.0827 2.0827 2.5683 2.5683 2.6433 2.6433 2.7628 2.7628 2.8746 2.8746 3.3819 3.3819 3.6366 3.6366 3.8199 3.8199 4.0398 4.0398 4.2571 4.2571 4.4016 4.4016 4.4824 4.4824 4.6299 4.6299 4.7683 4.7683 4.9317 4.9317 5.0847 5.0847 5.2554 5.2554 5.5020 5.5020 5.5828 5.5828 5.6804 5.6804 5.7691 5.7691 7.8768 7.8768 8.2112 8.2112 8.4090 8.4090 8.6911 8.6911 9.6440 9.6440 9.7202 9.7202 9.9905 9.9905 10.1366 10.1366 10.7053 10.7053 10.8750 10.8750 11.0405 11.0405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675-0.1309 ( 14183 PWs) bands (ev): -17.7943 -17.7943 -17.7942 -17.7942 -17.7925 -17.7925 -17.7925 -17.7925 -17.7786 -17.7786 -17.7785 -17.7785 -17.7748 -17.7748 -17.7748 -17.7748 -14.8292 -14.8292 -14.8289 -14.8289 -14.8198 -14.8198 -14.8196 -14.8196 -14.8075 -14.8075 -14.8074 -14.8074 -14.8065 -14.8065 -14.8062 -14.8062 -14.7961 -14.7961 -14.7960 -14.7960 -14.7864 -14.7864 -14.7863 -14.7863 -8.1705 -8.1705 -8.0245 -8.0245 -7.9685 -7.9685 -7.8945 -7.8945 -7.0283 -7.0283 -6.9202 -6.9202 -6.0160 -6.0160 -5.9973 -5.9973 -3.3488 -3.3488 -3.3398 -3.3398 -2.2822 -2.2822 -2.2274 -2.2274 2.1124 2.1124 2.2246 2.2246 3.0306 3.0306 3.0731 3.0731 3.2953 3.2953 3.4194 3.4194 3.5185 3.5185 3.5789 3.5789 3.7812 3.7812 3.9389 3.9389 3.9957 3.9957 4.1187 4.1187 4.4726 4.4726 4.6797 4.6797 4.8608 4.8608 4.9184 4.9184 5.1641 5.1641 5.1787 5.1787 5.3442 5.3442 5.5971 5.5971 5.7315 5.7315 5.8194 5.8194 6.0186 6.0186 6.1441 6.1441 7.1042 7.1042 7.2632 7.2632 8.2994 8.2994 8.5051 8.5051 8.6975 8.6975 8.8416 8.8416 9.5901 9.5901 9.7110 9.7110 9.7566 9.7566 9.9120 9.9120 10.4928 10.4934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675-0.1309 ( 14177 PWs) bands (ev): -17.7938 -17.7938 -17.7937 -17.7937 -17.7918 -17.7918 -17.7917 -17.7917 -17.7785 -17.7785 -17.7784 -17.7784 -17.7749 -17.7749 -17.7747 -17.7747 -14.8275 -14.8275 -14.8272 -14.8272 -14.8172 -14.8172 -14.8170 -14.8170 -14.8113 -14.8113 -14.8108 -14.8108 -14.8095 -14.8095 -14.8092 -14.8092 -14.7934 -14.7934 -14.7932 -14.7932 -14.7863 -14.7863 -14.7861 -14.7861 -8.0196 -8.0196 -7.9019 -7.9019 -7.8603 -7.8603 -7.8018 -7.8018 -6.8270 -6.8270 -6.7464 -6.7464 -5.8615 -5.8615 -5.8431 -5.8431 -3.6128 -3.6128 -3.5732 -3.5732 -2.6004 -2.6004 -2.5392 -2.5392 2.0191 2.0191 2.1937 2.1937 2.4049 2.4049 2.6170 2.6170 2.7972 2.7972 3.0252 3.0252 3.1381 3.1381 3.2721 3.2721 3.5827 3.5827 3.6750 3.6750 3.7845 3.7845 3.9390 3.9390 4.1894 4.1894 4.4504 4.4504 4.6117 4.6117 4.8529 4.8529 5.1980 5.1980 5.3317 5.3317 5.4957 5.4957 5.6239 5.6239 5.7205 5.7205 5.8183 5.8183 5.9245 5.9245 6.0540 6.0540 7.3850 7.3850 7.6664 7.6664 8.6027 8.6027 8.7674 8.7674 9.1670 9.1670 9.3656 9.3656 9.8139 9.8139 9.8944 9.8944 10.2839 10.2839 10.3530 10.3530 10.5321 10.5321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1675-0.1309 ( 14186 PWs) bands (ev): -17.7928 -17.7928 -17.7928 -17.7928 -17.7918 -17.7918 -17.7918 -17.7918 -17.7771 -17.7771 -17.7770 -17.7770 -17.7754 -17.7754 -17.7752 -17.7752 -14.8292 -14.8292 -14.8290 -14.8290 -14.8251 -14.8251 -14.8249 -14.8249 -14.8110 -14.8110 -14.8108 -14.8108 -14.8087 -14.8087 -14.8084 -14.8084 -14.7860 -14.7860 -14.7858 -14.7858 -14.7837 -14.7837 -14.7834 -14.7834 -7.7432 -7.7432 -7.7036 -7.7036 -7.6659 -7.6659 -7.6467 -7.6467 -6.2618 -6.2618 -6.2531 -6.2531 -5.7302 -5.7302 -5.7240 -5.7240 -3.9343 -3.9343 -3.9118 -3.9118 -3.3948 -3.3948 -3.3467 -3.3467 1.6643 1.6643 1.7153 1.7153 1.9436 1.9436 2.0827 2.0827 2.5683 2.5683 2.6433 2.6433 2.7628 2.7628 2.8746 2.8746 3.3819 3.3819 3.6366 3.6366 3.8199 3.8199 4.0398 4.0398 4.2571 4.2571 4.4016 4.4016 4.4824 4.4824 4.6299 4.6299 4.7683 4.7683 4.9317 4.9317 5.0846 5.0846 5.2554 5.2554 5.5020 5.5020 5.5828 5.5828 5.6804 5.6804 5.7691 5.7691 7.8768 7.8768 8.2112 8.2112 8.4090 8.4090 8.6911 8.6911 9.6440 9.6440 9.7202 9.7202 9.9905 9.9905 10.1366 10.1366 10.7054 10.7054 10.8750 10.8750 11.0405 11.0405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6149 ev ! total energy = -822.08980032 Ry Harris-Foulkes estimate = -822.08980032 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.85949373 Ry hartree contribution = 199.22033918 Ry xc contribution = -189.51204979 Ry ewald contribution = -539.93859597 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiSeBr.save init_run : 7.27s CPU 7.44s WALL ( 1 calls) electrons : 278.80s CPU 281.27s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 6.65s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 238.25s CPU 239.58s WALL ( 11 calls) sum_band : 38.75s CPU 39.32s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 11 calls) v_h : 0.05s CPU 0.04s WALL ( 11 calls) v_xc : 0.22s CPU 0.23s WALL ( 11 calls) newd : 1.28s CPU 1.87s WALL ( 11 calls) mix_rho : 0.17s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 345 calls) cegterg : 236.19s CPU 237.40s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.98s WALL ( 165 calls) addusdens : 1.14s CPU 1.50s WALL ( 11 calls) Called by *egterg: h_psi : 166.89s CPU 168.07s WALL ( 628 calls) s_psi : 3.66s CPU 3.66s WALL ( 628 calls) g_psi : 0.10s CPU 0.09s WALL ( 448 calls) cdiaghg : 54.10s CPU 54.22s WALL ( 598 calls) cegterg:over : 7.62s CPU 7.59s WALL ( 448 calls) cegterg:upda : 3.38s CPU 3.40s WALL ( 448 calls) cegterg:last : 1.79s CPU 1.79s WALL ( 165 calls) cdiaghg:chol : 1.80s CPU 1.84s WALL ( 598 calls) cdiaghg:inve : 1.52s CPU 1.51s WALL ( 598 calls) cdiaghg:para : 4.64s CPU 4.65s WALL ( 1196 calls) Called by h_psi: h_psi:vloc : 158.14s CPU 159.28s WALL ( 628 calls) h_psi:vnl : 8.63s CPU 8.67s WALL ( 628 calls) add_vuspsi : 3.36s CPU 3.39s WALL ( 628 calls) General routines calbec : 7.35s CPU 7.38s WALL ( 793 calls) fft : 1.07s CPU 1.10s WALL ( 335 calls) ffts : 0.16s CPU 0.16s WALL ( 88 calls) fftw : 188.48s CPU 189.77s WALL ( 267392 calls) interpolate : 0.41s CPU 0.42s WALL ( 88 calls) Parallel routines fft_scatter : 167.21s CPU 168.92s WALL ( 267815 calls) PWSCF : 5m 3.30s CPU 5m 7.96s WALL This run was terminated on: 2: 5: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=