Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:18:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 38 10 8388 2128 295 Max 96 39 11 8397 2160 301 Sum 6899 2779 745 604311 154331 21427 bravais-lattice index = 14 lattice parameter (alat) = 14.4810 a.u. unit-cell volume = 3661.8608 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 46.0000 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)= 14.480970 celldm(2)= 0.902819 celldm(3)= 1.336161 celldm(4)= 0.026317 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 0.902819 0.000000 ) a(3) = ( 0.000000 0.035163 1.335698 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.107642 -0.029159 ) b(3) = ( 0.000000 0.000000 0.748672 ) PseudoPot. # 1 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 1.00) Se 6.00 78.96000 Se( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2495574), wk = 0.0740741 k( 3) = ( 0.0000000 0.3692140 -0.0097198), wk = 0.0740741 k( 4) = ( 0.0000000 0.3692140 0.2398376), wk = 0.0740741 k( 5) = ( 0.0000000 0.3692140 -0.2592772), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2495574), wk = 0.1481481 k( 8) = ( 0.3333333 0.3692140 -0.0097198), wk = 0.1481481 k( 9) = ( 0.3333333 0.3692140 0.2398376), wk = 0.1481481 k( 10) = ( 0.3333333 0.3692140 -0.2592772), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 604311 G-vectors FFT dimensions: ( 100, 90, 135) Smooth grid: 154331 G-vectors FFT dimensions: ( 64, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 540, 168) NL pseudopotentials 1.81 Mb ( 270, 440) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.06 Mb ( 8394) G-vector shells 0.06 Mb ( 8226) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.54 Mb ( 540, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.26 Mb ( 440, 2, 168) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 139.95909, renormalised to 140.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.3 secs total energy = -733.30199826 Ry Harris-Foulkes estimate = -733.93953781 Ry estimated scf accuracy < 0.92174791 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 4.4 total cpu time spent up to now is 58.1 secs total energy = -732.09709988 Ry Harris-Foulkes estimate = -734.57138804 Ry estimated scf accuracy < 9.35641141 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 4.5 total cpu time spent up to now is 77.0 secs total energy = -733.68301040 Ry Harris-Foulkes estimate = -733.83989045 Ry estimated scf accuracy < 0.55394035 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 90.1 secs total energy = -733.72293771 Ry Harris-Foulkes estimate = -733.74678133 Ry estimated scf accuracy < 0.09635973 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-05, avg # of iterations = 3.3 total cpu time spent up to now is 105.2 secs total energy = -733.72470390 Ry Harris-Foulkes estimate = -733.73395200 Ry estimated scf accuracy < 0.03684092 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 4.5 total cpu time spent up to now is 120.3 secs total energy = -733.72662970 Ry Harris-Foulkes estimate = -733.72832140 Ry estimated scf accuracy < 0.00643898 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 5.4 total cpu time spent up to now is 137.6 secs total energy = -733.72708372 Ry Harris-Foulkes estimate = -733.72739024 Ry estimated scf accuracy < 0.00079922 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-07, avg # of iterations = 2.9 total cpu time spent up to now is 152.1 secs total energy = -733.72722581 Ry Harris-Foulkes estimate = -733.72724821 Ry estimated scf accuracy < 0.00004801 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 3.0 total cpu time spent up to now is 167.4 secs total energy = -733.72723780 Ry Harris-Foulkes estimate = -733.72724057 Ry estimated scf accuracy < 0.00000571 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 2.9 total cpu time spent up to now is 182.3 secs total energy = -733.72723919 Ry Harris-Foulkes estimate = -733.72724019 Ry estimated scf accuracy < 0.00000272 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 196.5 secs total energy = -733.72723959 Ry Harris-Foulkes estimate = -733.72723973 Ry estimated scf accuracy < 0.00000033 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.2 total cpu time spent up to now is 210.4 secs total energy = -733.72723966 Ry Harris-Foulkes estimate = -733.72723967 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.8 total cpu time spent up to now is 226.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19255 PWs) bands (ev): -24.0592 -24.0592 -24.0575 -24.0575 -19.2157 -19.2157 -19.2152 -19.2152 -19.1988 -19.1988 -19.1986 -19.1986 -16.2408 -16.2408 -16.2391 -16.2391 -16.2268 -16.2268 -16.2248 -16.2248 -16.2136 -16.2136 -16.2125 -16.2125 -10.1525 -10.1525 -9.9218 -9.9218 -8.8693 -8.8693 -8.8249 -8.8249 -7.8358 -7.8358 -7.8080 -7.8080 -7.7077 -7.7077 -7.6871 -7.6871 -7.6283 -7.6283 -7.5496 -7.5496 -7.4913 -7.4913 -7.4781 -7.4781 -7.3905 -7.3905 -7.3347 -7.3347 -7.1423 -7.1423 -7.0436 -7.0436 -7.0291 -7.0291 -6.9125 -6.9125 -5.6428 -5.6428 -5.1586 -5.1586 -4.3479 -4.3479 -3.9439 -3.9439 -2.7647 -2.7647 -2.6444 -2.6444 -0.3323 -0.3323 -0.1310 -0.1310 -0.0641 -0.0641 0.0277 0.0277 0.1019 0.1019 0.2938 0.2938 0.6413 0.6413 0.7725 0.7725 1.1300 1.1300 1.4117 1.4117 1.7616 1.7616 1.9697 1.9697 2.1550 2.1550 2.4090 2.4090 2.8804 2.8804 3.1462 3.1462 3.2384 3.2384 3.3267 3.3267 3.4415 3.4415 3.4595 3.4595 3.6074 3.6074 3.6412 3.6412 3.8565 3.8565 3.9725 3.9725 4.0548 4.0548 4.2613 4.2613 4.3054 4.3054 4.4086 4.4086 4.4700 4.4700 4.5351 4.5351 4.6030 4.6030 4.7447 4.7447 4.8655 4.8655 4.9642 4.9642 6.4006 6.4006 6.8221 6.8221 7.3832 7.3832 7.4423 7.4423 7.5635 7.5635 7.7356 7.7356 7.9555 7.9555 8.1445 8.1445 8.3716 8.3716 8.4076 8.4076 8.5319 8.5319 8.6892 8.6892 8.9516 8.9516 9.1462 9.1462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2496 ( 19285 PWs) bands (ev): -24.0592 -24.0592 -24.0575 -24.0575 -19.2157 -19.2157 -19.2152 -19.2152 -19.1988 -19.1988 -19.1986 -19.1986 -16.2408 -16.2408 -16.2391 -16.2391 -16.2268 -16.2268 -16.2248 -16.2248 -16.2136 -16.2136 -16.2125 -16.2125 -10.1430 -10.1429 -9.9344 -9.9343 -8.8613 -8.8609 -8.8313 -8.8309 -7.8484 -7.8465 -7.7988 -7.7897 -7.7506 -7.7333 -7.6941 -7.6848 -7.6029 -7.5903 -7.5468 -7.5413 -7.4906 -7.4880 -7.4590 -7.4455 -7.4223 -7.4088 -7.3245 -7.3192 -7.1193 -7.1141 -7.0898 -7.0801 -7.0056 -6.9961 -6.9655 -6.9522 -5.5624 -5.5620 -5.1807 -5.1800 -4.4741 -4.4730 -3.8577 -3.8569 -2.7594 -2.7550 -2.6797 -2.6752 -0.3235 -0.3202 -0.1433 -0.1399 -0.0521 -0.0509 0.0322 0.0394 0.0772 0.0869 0.3017 0.3049 0.7024 0.7210 0.8899 0.9242 1.1345 1.1570 1.3439 1.3722 1.6418 1.6924 1.8992 1.9346 2.1370 2.1784 2.2686 2.3017 2.7454 2.7891 3.0306 3.0435 3.2411 3.2485 3.3507 3.3763 3.5166 3.5321 3.5592 3.5700 3.6487 3.6646 3.7290 3.7819 3.8093 3.8447 3.9190 3.9743 4.0727 4.0912 4.2514 4.2852 4.3093 4.3545 4.3748 4.4352 4.4541 4.4866 4.5505 4.5867 4.6705 4.7019 4.7244 4.7561 4.8358 4.8655 4.8984 4.9238 6.3272 6.4077 6.7395 6.8039 7.3505 7.3827 7.4695 7.4982 7.6145 7.6357 7.7458 7.7956 7.8845 7.9080 7.9942 8.0370 8.2169 8.2560 8.3430 8.4179 8.5917 8.6510 8.6827 8.8147 8.9131 8.9470 9.0217 9.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3692-0.0097 ( 19298 PWs) bands (ev): -24.0591 -24.0591 -24.0576 -24.0576 -19.2157 -19.2155 -19.2154 -19.2152 -19.1989 -19.1988 -19.1986 -19.1985 -16.2407 -16.2400 -16.2398 -16.2392 -16.2266 -16.2263 -16.2253 -16.2250 -16.2136 -16.2134 -16.2126 -16.2124 -10.0717 -10.0705 -9.9508 -9.9497 -8.8507 -8.8502 -8.8013 -8.8007 -7.9331 -7.9272 -7.8673 -7.8083 -7.8003 -7.7765 -7.7404 -7.7159 -7.6668 -7.5967 -7.5585 -7.5271 -7.5170 -7.5069 -7.4523 -7.4454 -7.3685 -7.3594 -7.3301 -7.3220 -7.1718 -7.1710 -7.1288 -7.1255 -7.0695 -7.0488 -6.9505 -6.9413 -5.3938 -5.3921 -5.1466 -5.1440 -4.2419 -4.2415 -3.9955 -3.9946 -2.6686 -2.6657 -2.5932 -2.5861 -0.2788 -0.2402 -0.1308 -0.1061 -0.0614 -0.0399 0.0876 0.1136 0.1607 0.1720 0.2926 0.3149 0.4829 0.5243 0.8890 0.9308 1.1666 1.1881 1.2158 1.2872 1.7304 1.8387 2.0250 2.1128 2.1391 2.2816 2.4096 2.5610 2.5810 2.8054 2.8982 2.9315 3.1590 3.2027 3.2782 3.3117 3.3883 3.3977 3.5053 3.5199 3.5950 3.6133 3.7272 3.7383 3.8072 3.8331 3.8868 3.9372 3.9668 3.9967 4.0869 4.0989 4.1449 4.1867 4.2339 4.2767 4.3061 4.3776 4.4716 4.5070 4.5559 4.5814 4.5862 4.6997 4.7661 4.7997 4.9661 5.0267 6.3873 6.5009 6.5835 6.7803 7.3958 7.4570 7.5400 7.5520 7.6178 7.6420 7.7367 7.8806 7.9751 8.0550 8.1127 8.1724 8.2115 8.2444 8.3001 8.3587 8.4064 8.5025 8.7200 8.7689 8.8208 8.9028 9.0361 9.0646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3692 0.2398 ( 19309 PWs) bands (ev): -24.0591 -24.0591 -24.0576 -24.0576 -19.2157 -19.2155 -19.2154 -19.2152 -19.1989 -19.1988 -19.1986 -19.1985 -16.2407 -16.2400 -16.2398 -16.2392 -16.2266 -16.2263 -16.2253 -16.2250 -16.2136 -16.2134 -16.2126 -16.2124 -10.0657 -10.0643 -9.9557 -9.9545 -8.8719 -8.8710 -8.7802 -8.7798 -7.9424 -7.9413 -7.8907 -7.8419 -7.8060 -7.7849 -7.7383 -7.7107 -7.6254 -7.5913 -7.5724 -7.5475 -7.5259 -7.5116 -7.4790 -7.4663 -7.3473 -7.3423 -7.2776 -7.2632 -7.1601 -7.1588 -7.1276 -7.1203 -7.0380 -7.0328 -6.9732 -6.9632 -5.4024 -5.4008 -5.1796 -5.1768 -4.2605 -4.2597 -3.9621 -3.9607 -2.6467 -2.6392 -2.6327 -2.6306 -0.3133 -0.2812 -0.1349 -0.1233 -0.0697 -0.0502 0.0468 0.0698 0.2524 0.2648 0.3812 0.3926 0.6854 0.7272 0.8811 0.9232 1.0738 1.0922 1.1424 1.1655 1.7354 1.7793 1.9601 2.1167 2.1697 2.2800 2.4086 2.4482 2.5757 2.7521 2.8616 3.0561 3.0940 3.1182 3.1710 3.2565 3.3506 3.3719 3.4398 3.4911 3.5456 3.5726 3.6326 3.6519 3.7738 3.8065 3.8907 3.9294 3.9587 4.0337 4.1697 4.2010 4.2541 4.2955 4.3324 4.3777 4.4677 4.5152 4.5454 4.5736 4.6044 4.6470 4.6908 4.7203 4.8171 4.8658 4.9302 4.9602 6.2916 6.4651 6.5070 6.7840 7.3209 7.3962 7.4620 7.4670 7.5882 7.6411 7.6822 7.7491 7.7953 7.9354 7.9681 8.0882 8.1977 8.2635 8.3843 8.4911 8.5165 8.5630 8.8273 8.9302 8.9469 8.9502 9.0576 9.0992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3692-0.2593 ( 19332 PWs) bands (ev): -24.0591 -24.0591 -24.0576 -24.0576 -19.2157 -19.2155 -19.2154 -19.2152 -19.1989 -19.1988 -19.1986 -19.1985 -16.2407 -16.2400 -16.2398 -16.2392 -16.2266 -16.2263 -16.2253 -16.2250 -16.2136 -16.2134 -16.2126 -16.2124 -10.0650 -10.0636 -9.9564 -9.9552 -8.8667 -8.8665 -8.7893 -8.7882 -7.9420 -7.9170 -7.8905 -7.8574 -7.8047 -7.7849 -7.7588 -7.6977 -7.6325 -7.5740 -7.5646 -7.5332 -7.5153 -7.5061 -7.4544 -7.4307 -7.3720 -7.3606 -7.2932 -7.2838 -7.1781 -7.1732 -7.0978 -7.0936 -7.0884 -7.0819 -6.9558 -6.9514 -5.3585 -5.3567 -5.2006 -5.1980 -4.2957 -4.2954 -3.9388 -3.9377 -2.6828 -2.6792 -2.5955 -2.5925 -0.2867 -0.2655 -0.1484 -0.1293 -0.1066 -0.0940 0.1498 0.1947 0.2137 0.2424 0.3422 0.3577 0.6244 0.6674 0.8555 0.8988 1.1218 1.1478 1.2347 1.2829 1.5901 1.7148 1.9445 2.0744 2.1262 2.2363 2.4083 2.4836 2.6100 2.6880 2.8460 2.9165 3.0239 3.0957 3.3130 3.3237 3.3973 3.4197 3.5517 3.5699 3.6541 3.6805 3.7104 3.7395 3.7724 3.8321 3.9340 3.9435 3.9824 4.0140 4.0938 4.1161 4.1844 4.2214 4.2965 4.3270 4.3565 4.4146 4.4989 4.5765 4.6640 4.7250 4.7647 4.7758 4.8015 4.8238 4.8632 4.8876 6.3092 6.4168 6.5702 6.7626 7.2634 7.3068 7.4142 7.4930 7.5867 7.6410 7.7424 7.7877 7.8474 7.9296 7.9935 8.0428 8.2012 8.2352 8.4270 8.4897 8.5390 8.6178 8.7321 8.7888 8.9022 8.9375 9.2004 9.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 19293 PWs) bands (ev): -24.0588 -24.0588 -24.0579 -24.0579 -19.2156 -19.2155 -19.2154 -19.2153 -19.1988 -19.1987 -19.1987 -19.1986 -16.2406 -16.2401 -16.2398 -16.2392 -16.2269 -16.2259 -16.2258 -16.2247 -16.2136 -16.2130 -16.2130 -16.2125 -10.0675 -10.0672 -9.9424 -9.9421 -8.9515 -8.9503 -8.9099 -8.9087 -7.8461 -7.8344 -7.8201 -7.8168 -7.7422 -7.7242 -7.7159 -7.7137 -7.6036 -7.5666 -7.5551 -7.5174 -7.5035 -7.4928 -7.4747 -7.4674 -7.3513 -7.3396 -7.2919 -7.2873 -7.1359 -7.1296 -7.0693 -7.0636 -7.0257 -7.0226 -6.9632 -6.9617 -5.4028 -5.4012 -5.1281 -5.1271 -4.3125 -4.3110 -4.0573 -4.0565 -2.8404 -2.8378 -2.7918 -2.7892 -0.2129 -0.2115 -0.1080 -0.1029 -0.0804 -0.0709 0.0568 0.0713 0.2621 0.2837 0.3965 0.4075 0.6803 0.6839 0.7926 0.8209 0.9568 0.9659 1.0942 1.0985 1.7901 1.9290 2.0223 2.0271 2.2662 2.3204 2.3772 2.3975 2.6326 2.6737 2.7968 2.8077 3.1583 3.2047 3.3408 3.3588 3.4101 3.4160 3.5140 3.5268 3.6343 3.6762 3.6893 3.7284 3.8954 3.8975 3.9138 3.9483 4.0368 4.0708 4.1570 4.1756 4.2698 4.3112 4.4328 4.4397 4.5471 4.5504 4.5914 4.6010 4.6682 4.6903 4.7368 4.7700 4.8208 4.8371 4.8753 4.8847 6.4477 6.4630 6.6534 6.8470 7.2342 7.3240 7.3984 7.5174 7.6356 7.6923 7.7689 7.8769 8.0045 8.0171 8.1535 8.1616 8.3022 8.3201 8.4120 8.4767 8.6187 8.6955 8.8578 8.8672 8.8955 8.8955 8.9947 9.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2496 ( 19277 PWs) bands (ev): -24.0588 -24.0588 -24.0579 -24.0579 -19.2156 -19.2155 -19.2154 -19.2153 -19.1988 -19.1987 -19.1987 -19.1986 -16.2406 -16.2401 -16.2398 -16.2392 -16.2269 -16.2259 -16.2258 -16.2247 -16.2136 -16.2130 -16.2130 -16.2125 -10.0605 -10.0602 -9.9473 -9.9471 -8.9530 -8.9520 -8.9218 -8.9208 -7.8421 -7.8266 -7.8138 -7.8019 -7.7451 -7.7296 -7.7111 -7.6954 -7.5930 -7.5636 -7.5444 -7.5250 -7.5075 -7.4988 -7.4879 -7.4760 -7.3522 -7.3398 -7.2839 -7.2757 -7.1225 -7.1169 -7.0748 -7.0665 -7.0313 -7.0209 -6.9858 -6.9757 -5.3765 -5.3748 -5.1550 -5.1540 -4.3610 -4.3594 -3.9998 -3.9989 -2.8560 -2.8532 -2.8093 -2.8060 -0.1911 -0.1866 -0.0934 -0.0823 -0.0698 -0.0541 0.0434 0.0625 0.2800 0.3026 0.3876 0.3950 0.6910 0.7125 0.7918 0.8216 0.9539 0.9708 1.1211 1.1427 1.7755 1.8873 1.9833 2.0548 2.1846 2.2407 2.3052 2.3777 2.6102 2.6592 2.7540 2.8135 3.1723 3.2037 3.2810 3.3027 3.4152 3.4368 3.4906 3.5191 3.6207 3.7054 3.7365 3.7504 3.8463 3.8851 4.0106 4.0548 4.1111 4.1510 4.1868 4.2393 4.2933 4.3646 4.4348 4.4915 4.5432 4.5674 4.6116 4.6385 4.6592 4.6883 4.7218 4.7503 4.8044 4.8163 4.8639 4.8859 6.4098 6.4406 6.5500 6.7531 7.2051 7.2815 7.4105 7.4723 7.5530 7.6369 7.7160 7.8224 7.9598 8.0206 8.0653 8.1791 8.2530 8.2898 8.4181 8.5681 8.6484 8.7309 8.7583 8.8563 8.8989 8.9581 9.0523 9.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3692-0.0097 ( 19293 PWs) bands (ev): -24.0587 -24.0587 -24.0580 -24.0580 -19.2156 -19.2155 -19.2154 -19.2153 -19.1988 -19.1987 -19.1986 -19.1986 -16.2403 -16.2399 -16.2399 -16.2394 -16.2266 -16.2259 -16.2257 -16.2250 -16.2135 -16.2130 -16.2130 -16.2125 -10.0092 -10.0084 -9.9437 -9.9431 -8.9135 -8.9109 -8.8868 -8.8839 -7.9049 -7.8967 -7.8728 -7.8427 -7.8078 -7.7910 -7.7445 -7.7391 -7.6676 -7.6336 -7.5779 -7.5577 -7.5345 -7.5140 -7.5054 -7.4911 -7.3293 -7.3126 -7.3016 -7.2936 -7.1708 -7.1660 -7.1364 -7.1304 -7.0110 -6.9988 -6.9527 -6.9497 -5.1703 -5.1691 -5.0141 -5.0124 -4.2849 -4.2835 -4.1118 -4.1103 -2.7515 -2.7433 -2.7131 -2.7039 -0.1702 -0.1532 -0.0855 -0.0724 0.0614 0.0742 0.1369 0.1470 0.2533 0.2757 0.2905 0.2972 0.5907 0.6232 0.7591 0.7769 1.0134 1.0640 1.2057 1.2183 1.6935 1.7725 1.9933 2.0890 2.2356 2.2551 2.3373 2.3788 2.4955 2.6012 2.7250 2.8160 3.0669 3.1705 3.2424 3.2698 3.3683 3.3908 3.4269 3.4678 3.5597 3.5908 3.7532 3.7766 3.8305 3.8840 3.9651 3.9837 4.0371 4.0887 4.1351 4.1901 4.2026 4.2608 4.2783 4.3120 4.3503 4.3570 4.4482 4.4837 4.5400 4.5740 4.6742 4.7027 4.8128 4.8771 4.9002 4.9381 6.4948 6.5143 6.6091 6.8093 7.3653 7.4800 7.5316 7.6245 7.6462 7.7231 7.7783 7.8939 7.9970 8.0307 8.1296 8.1603 8.2220 8.2589 8.4241 8.4731 8.5686 8.6573 8.6827 8.7612 8.8315 8.9156 9.0289 9.0763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3692 0.2398 ( 19275 PWs) bands (ev): -24.0587 -24.0587 -24.0580 -24.0580 -19.2156 -19.2155 -19.2154 -19.2153 -19.1988 -19.1987 -19.1986 -19.1986 -16.2403 -16.2399 -16.2399 -16.2394 -16.2266 -16.2259 -16.2257 -16.2250 -16.2135 -16.2130 -16.2130 -16.2125 -10.0049 -10.0041 -9.9453 -9.9447 -8.9249 -8.9235 -8.8788 -8.8772 -7.9560 -7.9435 -7.9142 -7.8977 -7.7984 -7.7648 -7.7390 -7.7120 -7.6173 -7.6038 -7.5715 -7.5286 -7.5103 -7.4974 -7.4823 -7.4629 -7.3768 -7.3508 -7.2862 -7.2779 -7.1451 -7.1399 -7.1133 -7.1105 -7.0330 -7.0281 -6.9712 -6.9640 -5.1858 -5.1846 -5.0317 -5.0300 -4.2929 -4.2916 -4.0920 -4.0904 -2.7441 -2.7395 -2.7278 -2.7261 -0.2031 -0.1965 -0.1059 -0.0939 0.0684 0.0847 0.1443 0.1680 0.2311 0.2666 0.3985 0.4096 0.6570 0.7101 0.8175 0.8222 0.9919 1.0415 1.1363 1.1744 1.6937 1.7720 1.9644 2.0568 2.2197 2.2586 2.3190 2.3655 2.4662 2.5872 2.6877 2.7131 3.0458 3.0922 3.1373 3.1710 3.2882 3.3595 3.4588 3.5157 3.5702 3.6334 3.7708 3.8152 3.8449 3.8867 3.9278 3.9605 4.0793 4.1240 4.1915 4.2428 4.2509 4.3122 4.3577 4.3885 4.4117 4.4480 4.4817 4.5146 4.5590 4.5946 4.6677 4.7407 4.7765 4.8004 4.8345 4.8940 6.4362 6.5244 6.5919 6.7769 7.2798 7.3640 7.4429 7.5593 7.6327 7.7427 7.7827 7.9224 7.9393 7.9913 8.0673 8.2183 8.2660 8.3599 8.4697 8.4990 8.5898 8.7119 8.7772 8.8170 8.8455 8.8932 9.0892 9.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3692-0.2593 ( 19282 PWs) bands (ev): -24.0587 -24.0587 -24.0580 -24.0580 -19.2156 -19.2155 -19.2154 -19.2153 -19.1988 -19.1987 -19.1986 -19.1986 -16.2403 -16.2399 -16.2399 -16.2394 -16.2266 -16.2259 -16.2257 -16.2250 -16.2135 -16.2130 -16.2130 -16.2125 -10.0042 -10.0034 -9.9457 -9.9451 -8.9212 -8.9196 -8.8880 -8.8863 -7.9366 -7.9194 -7.9020 -7.8872 -7.8021 -7.7724 -7.7534 -7.7112 -7.6109 -7.5937 -7.5800 -7.5329 -7.5201 -7.5049 -7.4959 -7.4715 -7.3604 -7.3463 -7.2855 -7.2811 -7.1668 -7.1631 -7.1175 -7.1154 -7.0267 -7.0187 -6.9620 -6.9583 -5.1609 -5.1597 -5.0444 -5.0427 -4.3117 -4.3104 -4.0784 -4.0768 -2.7657 -2.7572 -2.7153 -2.7066 -0.2133 -0.1924 -0.1143 -0.0922 0.0930 0.1156 0.1802 0.1944 0.2266 0.2524 0.3512 0.3616 0.6884 0.7168 0.7801 0.7988 1.0302 1.0600 1.1527 1.1824 1.6677 1.7282 1.9718 2.0113 2.1483 2.2469 2.3361 2.3690 2.5129 2.5849 2.6835 2.7428 3.0397 3.0855 3.1776 3.2081 3.3220 3.3593 3.4677 3.5273 3.5696 3.6024 3.7327 3.7682 3.9368 3.9561 3.9954 4.0363 4.0613 4.1022 4.1894 4.2308 4.2438 4.2889 4.3317 4.3519 4.4020 4.4444 4.4970 4.5068 4.5547 4.5895 4.6307 4.6478 4.7426 4.8017 4.8742 4.8968 6.4651 6.5006 6.5873 6.7541 7.2058 7.3412 7.4214 7.5976 7.6595 7.6974 7.7976 7.9402 8.0036 8.0562 8.1111 8.1830 8.3030 8.3195 8.4731 8.5093 8.6165 8.6535 8.7901 8.8539 8.9316 9.0279 9.0671 9.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.5854 ev ! total energy = -733.72723966 Ry Harris-Foulkes estimate = -733.72723966 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -238.30044589 Ry hartree contribution = 176.96454432 Ry xc contribution = -182.06560174 Ry ewald contribution = -490.32573635 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file KBixPSe3x2.save init_run : 11.37s CPU 7.79s WALL ( 1 calls) electrons : 304.50s CPU 214.36s WALL ( 1 calls) Called by init_run: wfcinit : 7.01s CPU 4.53s WALL ( 1 calls) potinit : 0.69s CPU 0.64s WALL ( 1 calls) Called by electrons: c_bands : 221.19s CPU 169.04s WALL ( 14 calls) sum_band : 68.71s CPU 36.87s WALL ( 14 calls) v_of_rho : 0.57s CPU 0.29s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.52s CPU 0.27s WALL ( 14 calls) newd : 14.12s CPU 8.30s WALL ( 14 calls) mix_rho : 0.41s CPU 0.21s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.37s WALL ( 290 calls) cegterg : 212.85s CPU 164.64s WALL ( 140 calls) Called by sum_band: sum_band:bec : 5.44s CPU 2.74s WALL ( 140 calls) addusdens : 11.12s CPU 7.25s WALL ( 14 calls) Called by *egterg: h_psi : 156.18s CPU 107.56s WALL ( 589 calls) s_psi : 9.52s CPU 8.93s WALL ( 589 calls) g_psi : 0.07s CPU 0.12s WALL ( 439 calls) cdiaghg : 32.90s CPU 32.97s WALL ( 569 calls) cegterg:over : 6.62s CPU 6.62s WALL ( 439 calls) cegterg:upda : 5.02s CPU 4.96s WALL ( 439 calls) cegterg:last : 1.94s CPU 1.94s WALL ( 140 calls) cdiaghg:chol : 1.36s CPU 1.42s WALL ( 569 calls) cdiaghg:inve : 1.11s CPU 1.09s WALL ( 569 calls) cdiaghg:para : 2.51s CPU 2.54s WALL ( 1138 calls) Called by h_psi: h_psi:vloc : 135.80s CPU 90.21s WALL ( 589 calls) h_psi:vnl : 20.00s CPU 17.06s WALL ( 589 calls) add_vuspsi : 9.34s CPU 8.17s WALL ( 589 calls) General routines calbec : 18.82s CPU 13.04s WALL ( 729 calls) fft : 2.88s CPU 1.50s WALL ( 428 calls) ffts : 0.28s CPU 0.13s WALL ( 112 calls) fftw : 169.13s CPU 106.25s WALL ( 288160 calls) interpolate : 0.62s CPU 0.31s WALL ( 112 calls) Parallel routines fft_scatter : 106.18s CPU 72.36s WALL ( 288700 calls) PWSCF : 5m26.66s CPU 3m55.84s WALL This run was terminated on: 21:22:32 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=