Program PWSCF v.5.1.1 starts on 22Jun2015 at 19:54:26 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 35 10 3367 1319 206 Max 66 36 14 3372 1348 210 Sum 3143 1689 487 161727 64173 9973 bravais-lattice index = 14 lattice parameter (alat) = 12.6630 a.u. unit-cell volume = 2295.9235 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.663029 celldm(2)= 1.000000 celldm(3)= 1.190422 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.312781 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.312781 0.949825 0.000000 ) a(3) = ( 0.000000 0.000000 1.190422 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.329303 -0.000000 ) b(2) = ( 0.000000 1.052825 -0.000000 ) b(3) = ( 0.000000 0.000000 0.840038 ) PseudoPot. # 1 for Se read from file: /home/autes/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. # 2 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5952108 ) 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: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2800128), wk = 0.0416667 k( 3) = ( 0.0000000 0.2632063 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2632063 0.2800128), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5264125 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5264125 0.2800128), wk = 0.0416667 k( 7) = ( 0.2500000 0.0823258 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0823258 0.2800128), wk = 0.0833333 k( 9) = ( 0.2500000 0.3455321 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3455321 0.2800128), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4440867 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4440867 0.2800128), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1808805 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1808805 0.2800128), wk = 0.0833333 k( 15) = ( -0.5000000 -0.1646516 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.1646516 0.2800128), wk = 0.0416667 k( 17) = ( -0.5000000 0.0985546 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.0985546 0.2800128), wk = 0.0833333 k( 19) = ( -0.5000000 -0.6910642 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.6910642 0.2800128), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 161727 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 64173 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 350, 86) NL pseudopotentials 0.59 Mb ( 175, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3370) G-vector shells 0.01 Mb ( 1644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 350, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.58 Mb ( 220, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.90816, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 57.1 secs per-process dynamical memory: 51.1 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 4.2 total cpu time spent up to now is 95.3 secs total energy = -362.25927631 Ry Harris-Foulkes estimate = -362.35421567 Ry estimated scf accuracy < 0.29175894 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 109.9 secs total energy = -362.26874537 Ry Harris-Foulkes estimate = -362.28333168 Ry estimated scf accuracy < 0.06136236 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-05, avg # of iterations = 5.5 total cpu time spent up to now is 128.4 secs total energy = -362.27116806 Ry Harris-Foulkes estimate = -362.27238466 Ry estimated scf accuracy < 0.01276550 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.7 total cpu time spent up to now is 145.7 secs total energy = -362.27215666 Ry Harris-Foulkes estimate = -362.27200594 Ry estimated scf accuracy < 0.00132498 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 6.7 total cpu time spent up to now is 171.3 secs total energy = -362.27230643 Ry Harris-Foulkes estimate = -362.27228522 Ry estimated scf accuracy < 0.00012820 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 186.3 secs total energy = -362.27233402 Ry Harris-Foulkes estimate = -362.27233042 Ry estimated scf accuracy < 0.00001283 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 204.7 secs total energy = -362.27233867 Ry Harris-Foulkes estimate = -362.27233622 Ry estimated scf accuracy < 0.00000339 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 220.5 secs total energy = -362.27233965 Ry Harris-Foulkes estimate = -362.27233935 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 240.4 secs total energy = -362.27233980 Ry Harris-Foulkes estimate = -362.27233969 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 260.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7995 PWs) bands (ev): -22.3895 -22.3895 -22.3782 -22.3782 -21.9994 -21.9994 -21.9929 -21.9929 -10.1692 -10.1692 -10.0376 -10.0376 -7.7701 -7.7701 -7.6394 -7.6394 -7.1679 -7.1679 -7.0987 -7.0987 -6.9033 -6.9033 -6.7361 -6.7361 -6.5226 -6.5226 -6.2932 -6.2932 -6.2519 -6.2519 -6.2353 -6.2353 -6.1666 -6.1666 -6.0065 -6.0065 -5.8765 -5.8765 -5.8443 -5.8443 -5.7592 -5.7592 -5.6356 -5.6356 -0.2298 -0.2298 -0.0308 -0.0308 0.5092 0.5092 0.8809 0.8809 1.4121 1.4121 1.5438 1.5438 2.7178 2.7178 2.9525 2.9525 2.9987 2.9987 3.0228 3.0228 3.5706 3.5706 3.6730 3.6730 3.8984 3.8984 4.0113 4.0113 5.2207 5.2207 6.2796 6.2796 6.6149 6.6149 7.0030 7.0030 7.7632 7.7632 8.4950 8.4950 8.8491 8.8491 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 0.0000 0.0000 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 0.2800 ( 8002 PWs) bands (ev): -22.3867 -22.3867 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1409 -10.1409 -10.0755 -10.0755 -7.7356 -7.7356 -7.6698 -7.6698 -7.1482 -7.1482 -7.1163 -7.1163 -6.8317 -6.8317 -6.7525 -6.7525 -6.4694 -6.4694 -6.3459 -6.3459 -6.2527 -6.2527 -6.2181 -6.2181 -6.1516 -6.1516 -6.0623 -6.0623 -5.8822 -5.8822 -5.8721 -5.8721 -5.7369 -5.7369 -5.6700 -5.6700 -0.0530 -0.0530 0.1869 0.1869 0.3154 0.3154 0.6543 0.6543 1.3960 1.3960 1.4495 1.4495 2.7096 2.7096 2.8612 2.8612 3.0089 3.0089 3.0253 3.0253 3.6055 3.6055 3.6658 3.6658 3.9984 3.9984 4.1219 4.1219 5.5635 5.5635 6.3356 6.3356 6.5194 6.5194 7.2408 7.2408 7.4074 7.4074 8.1044 8.1044 8.8843 8.8843 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 0.0000 0.0000 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 0.2632-0.0000 ( 8047 PWs) bands (ev): -22.3893 -22.3893 -22.3783 -22.3783 -21.9995 -21.9995 -21.9929 -21.9929 -10.1552 -10.1547 -10.0593 -10.0588 -7.8686 -7.8458 -7.7187 -7.7081 -7.1378 -7.1197 -7.0993 -7.0667 -6.8902 -6.8113 -6.7268 -6.7162 -6.4776 -6.3960 -6.3379 -6.3040 -6.2800 -6.2366 -6.2282 -6.2087 -6.1652 -6.1463 -6.0330 -5.9463 -5.8651 -5.8636 -5.8520 -5.8178 -5.7839 -5.6940 -5.6778 -5.6128 -0.3171 -0.2784 0.2578 0.2600 0.2822 0.3161 0.8560 0.8989 1.3438 1.3594 1.4045 1.4458 2.5589 2.6550 2.8345 2.8517 2.8956 2.9645 3.0708 3.1067 3.3201 3.4016 3.4390 3.5473 4.0086 4.0248 4.1281 4.1436 5.5895 5.6257 6.3773 6.4292 6.7866 6.8333 7.1179 7.1717 7.6815 7.7302 8.5322 8.5373 8.8319 8.8400 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 0.0000 0.0000 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 0.2632 0.2800 ( 8021 PWs) bands (ev): -22.3865 -22.3865 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1347 -10.1344 -10.0870 -10.0867 -7.8321 -7.8151 -7.7561 -7.7475 -7.1350 -7.1263 -7.0877 -7.0702 -6.8304 -6.7673 -6.7391 -6.7196 -6.4248 -6.3697 -6.3555 -6.3033 -6.2578 -6.2413 -6.2315 -6.1963 -6.1733 -6.1098 -6.0350 -5.9988 -5.8805 -5.8666 -5.8503 -5.8437 -5.7717 -5.7418 -5.7053 -5.6587 -0.2485 -0.2259 0.0434 0.0446 0.4987 0.5323 0.7957 0.8094 1.3561 1.3595 1.3994 1.4248 2.6937 2.7726 2.8409 2.8711 2.9134 2.9261 3.0001 3.0346 3.3525 3.3651 3.4146 3.4768 4.0363 4.0504 4.0825 4.1018 5.7195 5.7381 6.2625 6.2730 6.8130 6.8450 7.3256 7.3306 7.8300 7.8680 8.2403 8.2564 8.8572 8.8622 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 0.0000 0.0000 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 = 0.0000-0.5264 0.0000 ( 8040 PWs) bands (ev): -22.3891 -22.3891 -22.3783 -22.3783 -21.9995 -21.9995 -21.9928 -21.9928 -10.1118 -10.1118 -10.1100 -10.1100 -7.8782 -7.8782 -7.8277 -7.8277 -7.1307 -7.1307 -7.0566 -7.0566 -6.8105 -6.8105 -6.6997 -6.6997 -6.3917 -6.3917 -6.3175 -6.3175 -6.2496 -6.2496 -6.1967 -6.1967 -6.1280 -6.1280 -5.9782 -5.9782 -5.8631 -5.8631 -5.8182 -5.8182 -5.7350 -5.7350 -5.6460 -5.6460 -0.1354 -0.1354 -0.0884 -0.0884 0.6713 0.6713 0.7353 0.7353 1.2562 1.2562 1.3015 1.3015 2.5893 2.5893 2.7509 2.7509 2.8415 2.8415 3.0559 3.0559 3.2098 3.2098 3.3533 3.3533 4.0916 4.0916 4.2558 4.2558 6.3880 6.3880 6.4721 6.4721 6.7070 6.7070 6.8326 6.8326 8.4162 8.4162 8.4750 8.4750 8.8395 8.8396 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 0.0000 0.0000 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 = 0.0000-0.5264 0.2800 ( 8034 PWs) bands (ev): -22.3864 -22.3864 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1140 -10.1134 -10.1131 -10.1125 -7.8724 -7.8700 -7.8477 -7.8455 -7.1138 -7.1030 -7.0755 -7.0672 -6.7888 -6.7474 -6.7347 -6.6913 -6.3606 -6.3359 -6.3141 -6.2943 -6.2566 -6.2501 -6.2239 -6.2076 -6.0984 -6.0624 -6.0072 -5.9585 -5.8720 -5.8615 -5.8294 -5.8184 -5.7704 -5.7669 -5.7101 -5.6955 -0.2488 -0.2279 -0.2231 -0.2036 0.7890 0.8100 0.8219 0.8337 1.3092 1.3167 1.3288 1.3378 2.7141 2.7700 2.8398 2.8445 2.9014 2.9348 2.9559 3.0190 3.1266 3.1405 3.2224 3.2748 4.0335 4.0459 4.1200 4.1307 5.9801 6.0015 6.0028 6.0275 7.2734 7.3223 7.3413 7.3912 8.4622 8.4640 8.5444 8.5449 8.7470 8.7589 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 0.0000 0.0000 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 = 0.2500 0.0823-0.0000 ( 8047 PWs) bands (ev): -22.3893 -22.3893 -22.3783 -22.3783 -21.9995 -21.9995 -21.9929 -21.9929 -10.1552 -10.1547 -10.0593 -10.0588 -7.8686 -7.8458 -7.7187 -7.7081 -7.1378 -7.1197 -7.0993 -7.0667 -6.8902 -6.8113 -6.7268 -6.7162 -6.4776 -6.3960 -6.3379 -6.3040 -6.2800 -6.2366 -6.2282 -6.2087 -6.1652 -6.1463 -6.0330 -5.9463 -5.8651 -5.8636 -5.8520 -5.8178 -5.7839 -5.6940 -5.6778 -5.6128 -0.3171 -0.2784 0.2578 0.2600 0.2822 0.3161 0.8560 0.8989 1.3438 1.3594 1.4045 1.4458 2.5589 2.6550 2.8345 2.8517 2.8956 2.9645 3.0708 3.1067 3.3201 3.4016 3.4390 3.5473 4.0086 4.0248 4.1281 4.1436 5.5895 5.6257 6.3773 6.4292 6.7866 6.8333 7.1179 7.1717 7.6815 7.7302 8.5322 8.5373 8.8319 8.8400 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 0.0000 0.0000 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 = 0.2500 0.0823 0.2800 ( 8021 PWs) bands (ev): -22.3865 -22.3865 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1347 -10.1344 -10.0870 -10.0867 -7.8321 -7.8151 -7.7561 -7.7475 -7.1350 -7.1263 -7.0877 -7.0702 -6.8304 -6.7673 -6.7391 -6.7196 -6.4248 -6.3697 -6.3555 -6.3033 -6.2578 -6.2413 -6.2315 -6.1963 -6.1733 -6.1098 -6.0350 -5.9988 -5.8805 -5.8666 -5.8503 -5.8437 -5.7717 -5.7418 -5.7053 -5.6587 -0.2485 -0.2259 0.0434 0.0446 0.4987 0.5323 0.7957 0.8094 1.3561 1.3595 1.3994 1.4248 2.6937 2.7726 2.8409 2.8711 2.9134 2.9261 3.0001 3.0346 3.3525 3.3651 3.4146 3.4768 4.0363 4.0504 4.0825 4.1018 5.7195 5.7381 6.2625 6.2730 6.8130 6.8450 7.3256 7.3306 7.8300 7.8680 8.2403 8.2564 8.8572 8.8622 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 0.0000 0.0000 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 = 0.2500 0.3455-0.0000 ( 8044 PWs) bands (ev): -22.3891 -22.3891 -22.3783 -22.3783 -21.9995 -21.9995 -21.9928 -21.9928 -10.1156 -10.1155 -10.1068 -10.1061 -7.8802 -7.8612 -7.8407 -7.8266 -7.1445 -7.1246 -7.0739 -7.0359 -6.8164 -6.7833 -6.7367 -6.6784 -6.3919 -6.3737 -6.3583 -6.3106 -6.2387 -6.2324 -6.2203 -6.1671 -6.1549 -6.0978 -6.0377 -5.9488 -5.8818 -5.8476 -5.8180 -5.8108 -5.7437 -5.7044 -5.6835 -5.6315 -0.1554 -0.1243 -0.0971 -0.0633 0.6576 0.6817 0.7180 0.7464 1.2108 1.2222 1.3488 1.3603 2.5314 2.6304 2.6605 2.7696 2.8579 2.9056 3.0287 3.0642 3.2103 3.2387 3.3364 3.3692 4.0970 4.1022 4.2475 4.2486 6.3049 6.3323 6.4672 6.5206 6.7224 6.7765 6.7778 6.8008 8.0394 8.0580 8.4276 8.4300 9.0135 9.0158 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 0.0000 0.0000 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 = 0.2500 0.3455 0.2800 ( 8031 PWs) bands (ev): -22.3864 -22.3864 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1157 -10.1157 -10.1113 -10.1108 -7.8720 -7.8619 -7.8521 -7.8460 -7.1215 -7.1172 -7.0745 -7.0507 -6.7800 -6.7581 -6.7188 -6.6922 -6.3744 -6.3607 -6.3171 -6.2979 -6.2398 -6.2311 -6.2137 -6.1890 -6.1271 -6.0539 -6.0138 -5.9698 -5.8886 -5.8399 -5.8320 -5.8290 -5.7579 -5.7549 -5.7381 -5.6789 -0.2472 -0.2332 -0.2094 -0.1987 0.7838 0.8085 0.8148 0.8332 1.2827 1.2905 1.3538 1.3565 2.7124 2.7911 2.8024 2.8840 2.9200 2.9217 2.9652 3.0067 3.1155 3.1706 3.2209 3.2715 4.0478 4.0491 4.1209 4.1227 5.9577 5.9589 6.0108 6.0256 7.2942 7.3021 7.3579 7.3629 8.1789 8.1831 8.1918 8.1920 9.0729 9.0735 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 0.0000 0.0000 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 = 0.2500-0.4441 0.0000 ( 8007 PWs) bands (ev): -22.3889 -22.3889 -22.3783 -22.3783 -21.9994 -21.9994 -21.9928 -21.9928 -10.1777 -10.1772 -10.0647 -10.0638 -7.9273 -7.9061 -7.7515 -7.7365 -7.1746 -7.1332 -7.0691 -7.0401 -6.8506 -6.7698 -6.7211 -6.6857 -6.5060 -6.4210 -6.3995 -6.3199 -6.2447 -6.2229 -6.2137 -6.1915 -6.1044 -6.0669 -6.0002 -5.9365 -5.8552 -5.8333 -5.8110 -5.8002 -5.7508 -5.6826 -5.6120 -5.5756 -0.3347 -0.2928 0.2131 0.2610 0.3071 0.3269 0.7610 0.7919 1.1454 1.1585 1.3710 1.4007 2.5859 2.6832 2.8985 2.9085 2.9257 2.9742 3.0056 3.0415 3.2348 3.3007 3.4682 3.5681 3.9491 3.9621 4.2356 4.2561 5.4952 5.5096 6.3332 6.3683 6.8756 6.8963 7.3535 7.3613 8.3623 8.3853 8.6211 8.6267 8.8489 8.8582 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 0.0000 0.0000 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 = 0.2500-0.4441 0.2800 ( 8036 PWs) bands (ev): -22.3863 -22.3863 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1531 -10.1527 -10.0968 -10.0962 -7.8868 -7.8716 -7.7950 -7.7905 -7.1464 -7.1324 -7.0755 -7.0531 -6.8056 -6.7546 -6.7008 -6.6839 -6.4538 -6.3951 -6.3905 -6.3345 -6.2269 -6.2115 -6.1987 -6.1923 -6.0859 -6.0493 -5.9882 -5.9221 -5.8616 -5.8445 -5.8160 -5.8022 -5.7815 -5.7298 -5.6888 -5.6574 -0.2527 -0.2282 0.0642 0.0653 0.4463 0.4779 0.7127 0.7251 1.2069 1.2215 1.3017 1.3286 2.7311 2.7993 2.8195 2.8711 2.9019 2.9219 3.0383 3.0533 3.3036 3.3111 3.4094 3.4805 4.0090 4.0200 4.1312 4.1486 5.6593 5.6629 6.2850 6.2991 6.8259 6.8452 7.4082 7.4154 8.2944 8.3139 8.4829 8.4915 8.8197 8.8307 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 0.0000 0.0000 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 = 0.2500-0.1809-0.0000 ( 8039 PWs) bands (ev): -22.3892 -22.3892 -22.3783 -22.3783 -21.9994 -21.9994 -21.9928 -21.9928 -10.1906 -10.1900 -10.0436 -10.0436 -7.8802 -7.8795 -7.6278 -7.6278 -7.1816 -7.1806 -7.0940 -7.0781 -6.8885 -6.8027 -6.7480 -6.7031 -6.5263 -6.4783 -6.3967 -6.3237 -6.2569 -6.2516 -6.1905 -6.1899 -6.1271 -6.1208 -5.9784 -5.9603 -5.8746 -5.8662 -5.8368 -5.8253 -5.7473 -5.6818 -5.6277 -5.5429 -0.2301 -0.2288 -0.0846 -0.0661 0.5221 0.5243 0.7958 0.8003 1.2326 1.2893 1.3987 1.4838 2.7470 2.7824 2.9321 2.9456 2.9568 2.9629 3.0192 3.0265 3.5008 3.5104 3.7189 3.7524 3.8702 3.8746 4.0848 4.1028 5.0858 5.1004 6.1839 6.1934 6.7458 6.7661 7.6475 7.6832 7.7587 7.7861 8.4763 8.4799 8.9344 8.9389 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 0.0000 0.0000 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 = 0.2500-0.1809 0.2800 ( 8017 PWs) bands (ev): -22.3864 -22.3864 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1587 -10.1583 -10.0856 -10.0855 -7.8229 -7.8224 -7.6978 -7.6977 -7.1550 -7.1476 -7.1091 -7.0996 -6.8190 -6.7576 -6.7314 -6.7266 -6.4913 -6.4387 -6.4101 -6.3573 -6.2357 -6.2216 -6.1889 -6.1882 -6.1097 -6.1042 -6.0014 -5.9708 -5.8778 -5.8642 -5.8345 -5.8296 -5.7437 -5.7399 -5.6944 -5.6292 -0.0528 -0.0516 0.1376 0.1555 0.3219 0.3232 0.5912 0.6004 1.2452 1.2550 1.3274 1.3729 2.7215 2.7491 2.8665 2.8731 2.9743 2.9801 3.0056 3.0164 3.5561 3.5684 3.6800 3.6961 3.9614 3.9771 4.1120 4.1233 5.5256 5.5384 6.3858 6.3903 6.5016 6.5039 7.2806 7.2843 7.9146 7.9250 8.1909 8.1969 8.8754 8.8823 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 0.0000 0.0000 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 =-0.5000-0.1647 0.0000 ( 8040 PWs) bands (ev): -22.3891 -22.3891 -22.3783 -22.3783 -21.9995 -21.9995 -21.9928 -21.9928 -10.1118 -10.1118 -10.1100 -10.1100 -7.8782 -7.8782 -7.8277 -7.8277 -7.1307 -7.1307 -7.0566 -7.0566 -6.8105 -6.8105 -6.6997 -6.6997 -6.3917 -6.3917 -6.3175 -6.3175 -6.2496 -6.2496 -6.1967 -6.1967 -6.1280 -6.1280 -5.9782 -5.9782 -5.8631 -5.8631 -5.8182 -5.8182 -5.7350 -5.7350 -5.6460 -5.6460 -0.1354 -0.1354 -0.0884 -0.0884 0.6713 0.6713 0.7353 0.7353 1.2562 1.2562 1.3015 1.3015 2.5893 2.5893 2.7509 2.7509 2.8415 2.8415 3.0559 3.0559 3.2098 3.2098 3.3533 3.3533 4.0916 4.0916 4.2558 4.2558 6.3880 6.3880 6.4721 6.4721 6.7070 6.7070 6.8326 6.8326 8.4162 8.4162 8.4750 8.4750 8.8395 8.8395 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 0.0000 0.0000 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 =-0.5000-0.1647 0.2800 ( 8034 PWs) bands (ev): -22.3864 -22.3864 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1140 -10.1134 -10.1131 -10.1125 -7.8724 -7.8700 -7.8477 -7.8455 -7.1138 -7.1030 -7.0755 -7.0672 -6.7888 -6.7474 -6.7347 -6.6913 -6.3606 -6.3359 -6.3141 -6.2943 -6.2566 -6.2501 -6.2239 -6.2076 -6.0984 -6.0624 -6.0072 -5.9585 -5.8720 -5.8615 -5.8294 -5.8184 -5.7704 -5.7669 -5.7101 -5.6955 -0.2488 -0.2279 -0.2231 -0.2036 0.7890 0.8100 0.8219 0.8337 1.3092 1.3167 1.3288 1.3378 2.7141 2.7700 2.8398 2.8445 2.9014 2.9348 2.9559 3.0190 3.1266 3.1405 3.2224 3.2748 4.0335 4.0459 4.1200 4.1307 5.9801 6.0015 6.0028 6.0275 7.2734 7.3223 7.3413 7.3912 8.4622 8.4640 8.5444 8.5449 8.7469 8.7589 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 0.0000 0.0000 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 =-0.5000 0.0986 0.0000 ( 8007 PWs) bands (ev): -22.3889 -22.3889 -22.3783 -22.3783 -21.9994 -21.9994 -21.9928 -21.9928 -10.1777 -10.1772 -10.0647 -10.0638 -7.9273 -7.9061 -7.7515 -7.7365 -7.1746 -7.1332 -7.0691 -7.0401 -6.8506 -6.7698 -6.7211 -6.6857 -6.5060 -6.4210 -6.3995 -6.3199 -6.2447 -6.2229 -6.2137 -6.1915 -6.1044 -6.0669 -6.0002 -5.9365 -5.8552 -5.8333 -5.8110 -5.8002 -5.7508 -5.6826 -5.6120 -5.5756 -0.3347 -0.2928 0.2131 0.2610 0.3071 0.3269 0.7610 0.7919 1.1454 1.1585 1.3710 1.4007 2.5859 2.6832 2.8985 2.9085 2.9257 2.9742 3.0056 3.0415 3.2348 3.3007 3.4682 3.5681 3.9491 3.9621 4.2356 4.2561 5.4952 5.5096 6.3332 6.3683 6.8756 6.8963 7.3535 7.3613 8.3623 8.3853 8.6211 8.6267 8.8489 8.8582 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 0.0000 0.0000 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 =-0.5000 0.0986 0.2800 ( 8036 PWs) bands (ev): -22.3863 -22.3863 -22.3810 -22.3810 -21.9978 -21.9978 -21.9945 -21.9945 -10.1531 -10.1527 -10.0968 -10.0962 -7.8868 -7.8716 -7.7950 -7.7905 -7.1464 -7.1324 -7.0755 -7.0531 -6.8056 -6.7546 -6.7008 -6.6839 -6.4538 -6.3951 -6.3905 -6.3345 -6.2269 -6.2115 -6.1987 -6.1923 -6.0859 -6.0493 -5.9882 -5.9221 -5.8616 -5.8445 -5.8160 -5.8022 -5.7815 -5.7298 -5.6888 -5.6574 -0.2527 -0.2282 0.0642 0.0653 0.4463 0.4779 0.7127 0.7251 1.2069 1.2215 1.3017 1.3286 2.7311 2.7993 2.8195 2.8711 2.9019 2.9219 3.0383 3.0533 3.3036 3.3111 3.4094 3.4805 4.0090 4.0200 4.1312 4.1486 5.6593 5.6629 6.2850 6.2991 6.8259 6.8452 7.4082 7.4154 8.2944 8.3139 8.4829 8.4915 8.8197 8.8307 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 0.0000 0.0000 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 =-0.5000-0.6911 0.0000 ( 8010 PWs) bands (ev): -22.3888 -22.3888 -22.3783 -22.3783 -21.9994 -21.9994 -21.9928 -21.9928 -10.2117 -10.2117 -10.0492 -10.0492 -7.9556 -7.9556 -7.6452 -7.6452 -7.1965 -7.1965 -7.0409 -7.0409 -6.8252 -6.8252 -6.7247 -6.7247 -6.4572 -6.4572 -6.4281 -6.4281 -6.2353 -6.2353 -6.1789 -6.1789 -6.1105 -6.1105 -5.9302 -5.9302 -5.8421 -5.8421 -5.7952 -5.7952 -5.6848 -5.6848 -5.5364 -5.5364 -0.2288 -0.2288 -0.0855 -0.0855 0.5364 0.5364 0.6788 0.6788 1.0731 1.0731 1.3918 1.3918 2.8189 2.8189 2.9100 2.9100 2.9375 2.9375 2.9969 2.9969 3.4524 3.4524 3.7834 3.7834 3.8689 3.8689 4.1822 4.1822 5.0106 5.0106 6.1103 6.1103 6.8330 6.8330 7.7304 7.7304 8.5148 8.5148 8.5243 8.5243 9.0211 9.1035 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 0.0000 0.0000 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 =-0.5000-0.6911 0.2800 ( 8054 PWs) bands (ev): -22.3862 -22.3862 -22.3809 -22.3809 -21.9977 -21.9977 -21.9945 -21.9945 -10.1764 -10.1764 -10.0956 -10.0956 -7.8880 -7.8880 -7.7353 -7.7353 -7.1546 -7.1546 -7.0790 -7.0790 -6.7644 -6.7644 -6.7078 -6.7078 -6.4511 -6.4511 -6.4157 -6.4157 -6.2196 -6.2196 -6.1713 -6.1713 -6.0777 -6.0777 -5.9254 -5.9254 -5.8502 -5.8502 -5.8041 -5.8041 -5.7149 -5.7149 -5.6414 -5.6414 -0.0510 -0.0510 0.1314 0.1314 0.3302 0.3302 0.5245 0.5245 1.0894 1.0894 1.2427 1.2427 2.7783 2.7783 2.8739 2.8739 2.9513 2.9513 2.9849 2.9849 3.5268 3.5268 3.7051 3.7051 3.9535 3.9535 4.1378 4.1378 5.5094 5.5094 6.4069 6.4069 6.5024 6.5024 7.3204 7.3204 8.3137 8.3137 8.3271 8.3271 9.0599 9.0623 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 0.0000 0.0000 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 4.6943 ev ! total energy = -362.27233985 Ry Harris-Foulkes estimate = -362.27233982 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.20676321 Ry hartree contribution = 53.39682412 Ry xc contribution = -116.20213210 Ry ewald contribution = -243.26026866 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2Se3.save init_run : 12.16s CPU 27.65s WALL ( 1 calls) electrons : 197.69s CPU 203.37s WALL ( 1 calls) Called by init_run: wfcinit : 6.08s CPU 6.49s WALL ( 1 calls) potinit : 0.73s CPU 2.88s WALL ( 1 calls) Called by electrons: c_bands : 168.21s CPU 170.78s WALL ( 11 calls) sum_band : 23.69s CPU 24.50s WALL ( 11 calls) v_of_rho : 0.50s CPU 1.87s WALL ( 11 calls) v_h : 0.03s CPU 0.09s WALL ( 11 calls) v_xc : 0.45s CPU 1.19s WALL ( 11 calls) newd : 5.46s CPU 5.99s WALL ( 11 calls) mix_rho : 0.23s CPU 1.54s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.34s WALL ( 460 calls) cegterg : 162.58s CPU 164.87s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.91s WALL ( 220 calls) addusdens : 2.10s CPU 2.18s WALL ( 11 calls) Called by *egterg: h_psi : 90.26s CPU 91.19s WALL ( 1009 calls) s_psi : 9.53s CPU 9.57s WALL ( 1009 calls) g_psi : 0.17s CPU 0.16s WALL ( 769 calls) cdiaghg : 41.57s CPU 41.46s WALL ( 969 calls) cegterg:over : 10.84s CPU 10.65s WALL ( 769 calls) cegterg:upda : 3.42s CPU 3.60s WALL ( 769 calls) cegterg:last : 1.79s CPU 1.84s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 70.57s CPU 71.19s WALL ( 1009 calls) h_psi:vnl : 19.50s CPU 19.77s WALL ( 1009 calls) add_vuspsi : 7.75s CPU 8.07s WALL ( 1009 calls) General routines calbec : 15.82s CPU 15.75s WALL ( 1229 calls) fft : 0.85s CPU 2.31s WALL ( 335 calls) ffts : 0.04s CPU 0.13s WALL ( 88 calls) fftw : 79.39s CPU 79.71s WALL ( 228136 calls) interpolate : 0.18s CPU 0.28s WALL ( 88 calls) Parallel routines fft_scatter : 54.04s CPU 53.99s WALL ( 228559 calls) PWSCF : 3m38.60s CPU 4m48.11s WALL This run was terminated on: 19:59:12 22Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=