Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:37 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 24 6 2788 1088 158 Max 46 25 7 2794 1116 168 Sum 3259 1755 487 200907 79401 11751 bravais-lattice index = 14 lattice parameter (alat) = 11.6114 a.u. unit-cell volume = 2011.3582 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 11.611429 celldm(2)= 1.000000 celldm(3)= 1.386930 celldm(4)= 0.035150 celldm(5)= 0.035150 celldm(6)= 0.374593 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.374593 0.927189 0.000000 ) a(3) = ( 0.048751 0.032883 1.385683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.404009 -0.025594 ) b(2) = ( 0.000000 1.078528 -0.025594 ) b(3) = ( 0.000000 0.000000 0.721666 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 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 0.2405552), wk = 0.0416667 k( 3) = ( 0.0000000 0.2696321 -0.0063986), wk = 0.0416667 k( 4) = ( 0.0000000 0.2696321 0.2341567), wk = 0.0416667 k( 5) = ( 0.0000000 0.2696321 -0.2469538), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5392642 0.0127971), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5392642 0.2533523), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1010023 -0.0063986), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1010023 0.2341567), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1010023 -0.2469538), wk = 0.0416667 k( 11) = ( 0.2500000 0.1686298 -0.0127971), wk = 0.0416667 k( 12) = ( 0.2500000 0.1686298 0.2277581), wk = 0.0416667 k( 13) = ( 0.2500000 0.1686298 -0.2533523), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6402666 0.0063986), wk = 0.0416667 k( 15) = ( 0.2500000 -0.6402666 0.2469538), wk = 0.0416667 k( 16) = ( 0.2500000 -0.6402666 -0.2341567), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3706345 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3706345 0.2405552), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3706345 -0.2405552), wk = 0.0416667 k( 20) = ( -0.5000000 0.2020047 0.0127971), wk = 0.0208333 k( 21) = ( -0.5000000 0.2020047 0.2533523), wk = 0.0416667 k( 22) = ( -0.5000000 0.4716368 0.0063986), wk = 0.0416667 k( 23) = ( -0.5000000 0.4716368 0.2469538), wk = 0.0416667 k( 24) = ( -0.5000000 0.4716368 -0.2341567), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3372595 0.0255942), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3372595 0.2661494), 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 = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 200907 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 79401 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 286, 96) NL pseudopotentials 0.69 Mb ( 143, 318) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2789) G-vector shells 0.02 Mb ( 2743) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 286, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.93 Mb ( 318, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.96560, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -339.01142403 Ry Harris-Foulkes estimate = -340.57444778 Ry estimated scf accuracy < 2.16716614 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 3.4 total cpu time spent up to now is 31.5 secs total energy = -338.47103831 Ry Harris-Foulkes estimate = -341.72252088 Ry estimated scf accuracy < 9.52104214 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 3.0 total cpu time spent up to now is 41.9 secs total energy = -340.03599231 Ry Harris-Foulkes estimate = -340.10193250 Ry estimated scf accuracy < 0.18035952 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.7 total cpu time spent up to now is 51.3 secs total energy = -340.05446737 Ry Harris-Foulkes estimate = -340.08589655 Ry estimated scf accuracy < 0.08191545 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.1 secs total energy = -340.07033331 Ry Harris-Foulkes estimate = -340.07136967 Ry estimated scf accuracy < 0.00412887 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-06, avg # of iterations = 5.6 total cpu time spent up to now is 71.6 secs total energy = -340.07113257 Ry Harris-Foulkes estimate = -340.07126504 Ry estimated scf accuracy < 0.00040187 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 2.2 total cpu time spent up to now is 80.4 secs total energy = -340.07117997 Ry Harris-Foulkes estimate = -340.07120951 Ry estimated scf accuracy < 0.00007710 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.0 secs total energy = -340.07119398 Ry Harris-Foulkes estimate = -340.07119470 Ry estimated scf accuracy < 0.00000308 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 3.3 total cpu time spent up to now is 100.5 secs total energy = -340.07119489 Ry Harris-Foulkes estimate = -340.07119519 Ry estimated scf accuracy < 0.00000156 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 109.4 secs total energy = -340.07119505 Ry Harris-Foulkes estimate = -340.07119508 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 2.9 total cpu time spent up to now is 118.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9919 PWs) bands (ev): -22.4943 -22.4943 -22.4699 -22.4699 -13.9768 -13.9768 -13.9507 -13.9507 -13.9295 -13.9295 -13.8273 -13.8273 -10.3767 -10.3767 -10.3707 -10.3707 -9.0819 -9.0819 -9.0014 -9.0014 -8.0629 -8.0629 -7.9216 -7.9216 -7.1239 -7.1239 -7.0181 -7.0181 -6.1265 -6.1265 -6.0133 -6.0133 -3.2023 -3.2023 -3.1222 -3.1222 -2.7991 -2.7991 -2.5701 -2.5701 -1.1121 -1.1121 -0.8972 -0.8972 -0.7088 -0.7088 -0.6481 -0.6481 -0.5073 -0.5073 -0.2215 -0.2215 -0.1707 -0.1707 -0.0387 -0.0387 -0.0064 -0.0064 0.2496 0.2496 0.3629 0.3629 0.6213 0.6213 2.1722 2.1722 2.2427 2.2427 2.5425 2.5425 2.6784 2.6784 2.7287 2.7287 2.7817 2.7817 3.2040 3.2040 3.3559 3.3559 4.0497 4.0497 4.1056 4.1056 4.2362 4.2362 4.3012 4.3012 6.6963 6.6963 7.0576 7.0576 7.2634 7.2634 7.3194 7.3194 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 0.0000 0.0000 0.0000 0.0000 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 0.2406 ( 9894 PWs) bands (ev): -22.4883 -22.4883 -22.4761 -22.4761 -13.9859 -13.9859 -13.9835 -13.9835 -13.8768 -13.8768 -13.8364 -13.8364 -10.3755 -10.3755 -10.3724 -10.3724 -9.0625 -9.0625 -9.0223 -9.0223 -8.0287 -8.0287 -7.9579 -7.9579 -7.1016 -7.1016 -7.0490 -7.0490 -6.0985 -6.0985 -6.0422 -6.0422 -3.2812 -3.2812 -3.0659 -3.0659 -2.7729 -2.7729 -2.5239 -2.5239 -1.1111 -1.1111 -1.0168 -1.0168 -0.6277 -0.6277 -0.6066 -0.6066 -0.3855 -0.3855 -0.2483 -0.2483 -0.1246 -0.1246 -0.0606 -0.0606 -0.0124 -0.0124 0.2025 0.2025 0.3298 0.3298 0.5146 0.5146 2.2153 2.2153 2.3486 2.3486 2.4054 2.4054 2.5514 2.5514 2.7680 2.7680 2.8694 2.8694 3.1881 3.1881 3.2956 3.2956 4.0623 4.0623 4.0728 4.0728 4.2793 4.2793 4.3281 4.3281 6.8536 6.8536 7.0685 7.0685 7.2508 7.2508 7.3187 7.3187 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 0.0000 0.0000 0.0000 0.0000 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 0.2696-0.0064 ( 9901 PWs) bands (ev): -22.4938 -22.4938 -22.4695 -22.4695 -13.9829 -13.9829 -13.9453 -13.9453 -13.9133 -13.9133 -13.8431 -13.8431 -10.4236 -10.4236 -10.3957 -10.3957 -9.1134 -9.1134 -9.0372 -9.0372 -8.0579 -8.0579 -7.8868 -7.8868 -7.0479 -7.0479 -6.9275 -6.9275 -6.1034 -6.1034 -5.9963 -5.9963 -3.1661 -3.1661 -3.0124 -3.0124 -2.7317 -2.7317 -2.5675 -2.5675 -1.0660 -1.0660 -0.9610 -0.9610 -0.7809 -0.7809 -0.7061 -0.7061 -0.4877 -0.4877 -0.2677 -0.2677 -0.2148 -0.2148 -0.0391 -0.0391 0.0537 0.0537 0.1894 0.1894 0.3286 0.3286 0.5249 0.5249 2.0681 2.0681 2.2011 2.2011 2.2816 2.2816 2.5286 2.5286 2.7693 2.7693 2.9225 2.9225 3.2889 3.2889 3.3535 3.3535 3.9398 3.9398 4.0094 4.0094 4.3272 4.3272 4.4116 4.4116 6.8022 6.8022 6.9525 6.9525 7.0387 7.0387 7.2739 7.2740 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 0.0000 0.0000 0.0000 0.0000 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 0.2696 0.2342 ( 9913 PWs) bands (ev): -22.4877 -22.4877 -22.4756 -22.4756 -13.9961 -13.9961 -13.9582 -13.9582 -13.8928 -13.8928 -13.8358 -13.8358 -10.4234 -10.4234 -10.3964 -10.3964 -9.0922 -9.0922 -9.0597 -9.0597 -8.0239 -8.0239 -7.9234 -7.9234 -7.0320 -7.0320 -6.9532 -6.9532 -6.1000 -6.1000 -5.9996 -5.9996 -3.1714 -3.1714 -3.0204 -3.0204 -2.6903 -2.6903 -2.5577 -2.5577 -1.0858 -1.0858 -1.0108 -1.0108 -0.7681 -0.7681 -0.5671 -0.5671 -0.3882 -0.3882 -0.2469 -0.2469 -0.2009 -0.2009 -0.0632 -0.0632 -0.0195 -0.0195 0.0641 0.0641 0.2746 0.2746 0.4954 0.4954 2.1199 2.1199 2.2015 2.2015 2.3986 2.3986 2.6289 2.6289 2.6531 2.6531 2.8050 2.8050 3.2351 3.2351 3.3891 3.3891 3.8319 3.8319 4.1144 4.1144 4.2777 4.2777 4.4630 4.4630 6.8615 6.8615 7.0046 7.0046 7.0704 7.0704 7.2547 7.2547 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 0.0000 0.0000 0.0000 0.0000 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 0.2696-0.2470 ( 9906 PWs) bands (ev): -22.4877 -22.4877 -22.4756 -22.4756 -13.9957 -13.9957 -13.9656 -13.9656 -13.8633 -13.8633 -13.8584 -13.8584 -10.4287 -10.4287 -10.3904 -10.3904 -9.1002 -9.1002 -9.0514 -9.0514 -8.0245 -8.0245 -7.9227 -7.9227 -7.0295 -7.0295 -6.9591 -6.9591 -6.1117 -6.1117 -5.9870 -5.9870 -3.1631 -3.1631 -2.9213 -2.9213 -2.8183 -2.8183 -2.5507 -2.5507 -1.0374 -1.0374 -0.9764 -0.9764 -0.8073 -0.8073 -0.5668 -0.5668 -0.4598 -0.4598 -0.2716 -0.2716 -0.2021 -0.2021 -0.1098 -0.1098 -0.0972 -0.0972 0.2062 0.2062 0.3838 0.3838 0.4701 0.4701 2.1296 2.1296 2.2082 2.2082 2.3763 2.3763 2.5327 2.5327 2.7168 2.7168 2.7839 2.7839 3.2414 3.2414 3.4076 3.4076 3.8749 3.8749 4.0916 4.0916 4.2947 4.2947 4.4249 4.4249 6.8335 6.8335 6.9561 6.9561 7.0896 7.0897 7.2335 7.2335 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5393 0.0128 ( 9924 PWs) bands (ev): -22.4932 -22.4932 -22.4691 -22.4691 -13.9883 -13.9883 -13.9377 -13.9377 -13.8796 -13.8796 -13.8793 -13.8793 -10.4539 -10.4539 -10.4346 -10.4346 -9.1436 -9.1436 -9.0712 -9.0712 -8.0455 -8.0455 -7.8710 -7.8710 -6.9508 -6.9508 -6.8405 -6.8405 -6.0485 -6.0485 -6.0239 -6.0239 -3.1579 -3.1579 -2.8979 -2.8979 -2.6257 -2.6257 -2.5337 -2.5337 -1.0524 -1.0524 -1.0238 -1.0238 -0.8011 -0.8011 -0.7265 -0.7265 -0.5641 -0.5641 -0.3003 -0.3003 -0.2568 -0.2568 0.0033 0.0033 0.0584 0.0584 0.0661 0.0661 0.3022 0.3022 0.4522 0.4522 1.8614 1.8614 2.0399 2.0399 2.2303 2.2303 2.6232 2.6232 2.7433 2.7433 2.9900 2.9900 3.2595 3.2595 3.4187 3.4187 3.8800 3.8800 3.9282 3.9282 4.4221 4.4221 4.4723 4.4723 6.6536 6.6536 6.9337 6.9337 6.9377 6.9378 7.3267 7.3268 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5393 0.2534 ( 9909 PWs) bands (ev): -22.4872 -22.4872 -22.4752 -22.4752 -13.9992 -13.9992 -13.9419 -13.9419 -13.8949 -13.8949 -13.8474 -13.8474 -10.4662 -10.4662 -10.4219 -10.4219 -9.1273 -9.1273 -9.0882 -9.0882 -8.0052 -8.0052 -7.9153 -7.9153 -6.9418 -6.9418 -6.8637 -6.8637 -6.0554 -6.0554 -6.0147 -6.0147 -3.0883 -3.0883 -2.8848 -2.8848 -2.6736 -2.6736 -2.5531 -2.5531 -1.0511 -1.0511 -0.9853 -0.9853 -0.8299 -0.8299 -0.5888 -0.5888 -0.5546 -0.5546 -0.2995 -0.2995 -0.1890 -0.1890 -0.1673 -0.1673 -0.0962 -0.0962 0.1738 0.1738 0.2135 0.2135 0.4742 0.4742 1.8758 1.8758 2.1112 2.1112 2.3209 2.3209 2.6617 2.6617 2.7007 2.7007 2.9079 2.9079 3.1379 3.1379 3.5102 3.5102 3.7784 3.7784 3.9958 3.9958 4.3558 4.3558 4.5216 4.5216 6.7657 6.7657 6.9415 6.9415 6.9839 6.9839 7.1666 7.1666 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1010-0.0064 ( 9901 PWs) bands (ev): -22.4938 -22.4938 -22.4695 -22.4695 -13.9829 -13.9829 -13.9453 -13.9453 -13.9133 -13.9133 -13.8431 -13.8431 -10.4236 -10.4236 -10.3957 -10.3957 -9.1134 -9.1134 -9.0372 -9.0372 -8.0579 -8.0579 -7.8868 -7.8868 -7.0479 -7.0479 -6.9275 -6.9275 -6.1034 -6.1034 -5.9963 -5.9963 -3.1661 -3.1661 -3.0124 -3.0124 -2.7318 -2.7318 -2.5675 -2.5675 -1.0660 -1.0660 -0.9610 -0.9610 -0.7809 -0.7809 -0.7061 -0.7061 -0.4877 -0.4877 -0.2677 -0.2677 -0.2148 -0.2148 -0.0391 -0.0391 0.0537 0.0537 0.1894 0.1894 0.3286 0.3286 0.5249 0.5249 2.0681 2.0681 2.2011 2.2011 2.2816 2.2816 2.5286 2.5286 2.7693 2.7693 2.9225 2.9225 3.2889 3.2889 3.3535 3.3535 3.9398 3.9398 4.0094 4.0094 4.3272 4.3272 4.4116 4.4116 6.8022 6.8022 6.9525 6.9525 7.0387 7.0388 7.2739 7.2739 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1010 0.2342 ( 9913 PWs) bands (ev): -22.4877 -22.4877 -22.4756 -22.4756 -13.9961 -13.9961 -13.9582 -13.9582 -13.8928 -13.8928 -13.8358 -13.8358 -10.4234 -10.4234 -10.3964 -10.3964 -9.0922 -9.0922 -9.0597 -9.0597 -8.0239 -8.0239 -7.9234 -7.9234 -7.0320 -7.0320 -6.9532 -6.9532 -6.1000 -6.1000 -5.9996 -5.9996 -3.1714 -3.1714 -3.0204 -3.0204 -2.6904 -2.6904 -2.5577 -2.5577 -1.0858 -1.0858 -1.0108 -1.0108 -0.7681 -0.7681 -0.5671 -0.5671 -0.3882 -0.3882 -0.2469 -0.2469 -0.2009 -0.2009 -0.0632 -0.0632 -0.0195 -0.0195 0.0641 0.0641 0.2746 0.2746 0.4954 0.4954 2.1199 2.1199 2.2014 2.2014 2.3986 2.3986 2.6289 2.6289 2.6530 2.6530 2.8050 2.8050 3.2352 3.2352 3.3891 3.3891 3.8319 3.8319 4.1144 4.1144 4.2777 4.2777 4.4630 4.4630 6.8615 6.8615 7.0046 7.0046 7.0704 7.0704 7.2547 7.2548 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1010-0.2470 ( 9906 PWs) bands (ev): -22.4877 -22.4877 -22.4756 -22.4756 -13.9957 -13.9957 -13.9656 -13.9656 -13.8633 -13.8633 -13.8584 -13.8584 -10.4287 -10.4287 -10.3904 -10.3904 -9.1002 -9.1002 -9.0514 -9.0514 -8.0245 -8.0245 -7.9227 -7.9227 -7.0295 -7.0295 -6.9591 -6.9591 -6.1117 -6.1117 -5.9870 -5.9870 -3.1631 -3.1631 -2.9212 -2.9212 -2.8183 -2.8183 -2.5507 -2.5507 -1.0374 -1.0374 -0.9764 -0.9764 -0.8073 -0.8073 -0.5669 -0.5669 -0.4598 -0.4598 -0.2716 -0.2716 -0.2021 -0.2021 -0.1098 -0.1098 -0.0972 -0.0972 0.2062 0.2062 0.3838 0.3838 0.4701 0.4701 2.1296 2.1296 2.2082 2.2082 2.3763 2.3763 2.5327 2.5327 2.7168 2.7168 2.7839 2.7839 3.2415 3.2415 3.4076 3.4076 3.8749 3.8749 4.0916 4.0916 4.2947 4.2947 4.4249 4.4249 6.8335 6.8335 6.9561 6.9561 7.0896 7.0897 7.2335 7.2335 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 0.0000 0.0000 0.0000 0.0000 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 0.1686-0.0128 ( 9900 PWs) bands (ev): -22.4933 -22.4933 -22.4691 -22.4691 -13.9617 -13.9617 -13.9570 -13.9570 -13.9122 -13.9122 -13.8496 -13.8496 -10.4615 -10.4615 -10.4315 -10.4315 -9.1475 -9.1475 -9.0798 -9.0798 -8.0440 -8.0440 -7.8575 -7.8575 -6.9701 -6.9701 -6.8303 -6.8303 -6.1054 -6.1054 -5.9396 -5.9396 -3.1694 -3.1694 -2.8606 -2.8606 -2.7856 -2.7856 -2.4712 -2.4712 -1.1049 -1.1049 -0.9294 -0.9294 -0.8104 -0.8104 -0.7935 -0.7935 -0.5044 -0.5044 -0.3744 -0.3744 -0.1718 -0.1718 -0.1121 -0.1121 0.0425 0.0425 0.2684 0.2684 0.3008 0.3008 0.3704 0.3704 1.8038 1.8038 2.0068 2.0068 2.3300 2.3300 2.6693 2.6693 2.7601 2.7601 2.9046 2.9046 3.3286 3.3286 3.5536 3.5536 3.6665 3.6665 3.8789 3.8789 4.4485 4.4485 4.6117 4.6117 6.6353 6.6353 7.0002 7.0002 7.0754 7.0754 7.1985 7.1985 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 0.8825 0.8825 0.0019 0.0019 0.0000 0.0000 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 0.1686 0.2278 ( 9923 PWs) bands (ev): -22.4873 -22.4873 -22.4752 -22.4752 -13.9895 -13.9895 -13.9467 -13.9467 -13.9060 -13.9060 -13.8365 -13.8365 -10.4688 -10.4688 -10.4248 -10.4248 -9.1241 -9.1241 -9.1044 -9.1044 -8.0091 -8.0091 -7.8941 -7.8941 -6.9710 -6.9710 -6.8452 -6.8452 -6.1127 -6.1127 -5.9205 -5.9205 -3.1115 -3.1115 -3.0896 -3.0896 -2.5563 -2.5563 -2.4868 -2.4868 -1.0554 -1.0554 -0.9573 -0.9573 -0.8678 -0.8678 -0.6283 -0.6283 -0.5109 -0.5109 -0.4210 -0.4210 -0.1925 -0.1925 -0.1773 -0.1773 0.0791 0.0791 0.1411 0.1411 0.3385 0.3385 0.3596 0.3596 1.7820 1.7820 2.1168 2.1168 2.4754 2.4754 2.5021 2.5021 2.7385 2.7385 2.7599 2.7599 3.4297 3.4297 3.4992 3.4992 3.6037 3.6037 3.9998 3.9998 4.4452 4.4452 4.6249 4.6249 6.6388 6.6388 7.0416 7.0416 7.1458 7.1458 7.2215 7.2216 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 0.9976 0.9976 0.1593 0.1593 0.0000 0.0000 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 0.1686-0.2534 ( 9894 PWs) bands (ev): -22.4873 -22.4873 -22.4752 -22.4752 -13.9966 -13.9966 -13.9470 -13.9470 -13.8730 -13.8730 -13.8623 -13.8623 -10.4580 -10.4580 -10.4342 -10.4342 -9.1427 -9.1427 -9.0868 -9.0868 -8.0145 -8.0145 -7.8875 -7.8875 -6.9504 -6.9504 -6.8635 -6.8635 -6.1208 -6.1208 -5.9269 -5.9269 -3.0915 -3.0915 -2.8726 -2.8726 -2.7887 -2.7887 -2.5049 -2.5049 -1.0530 -1.0530 -0.9710 -0.9710 -0.9374 -0.9374 -0.7291 -0.7291 -0.3317 -0.3317 -0.2906 -0.2906 -0.1984 -0.1984 -0.1005 -0.1005 -0.0761 -0.0761 0.0417 0.0417 0.3738 0.3738 0.4440 0.4440 1.8754 1.8754 2.0212 2.0212 2.2569 2.2569 2.6685 2.6685 2.7249 2.7249 2.7806 2.7806 3.4495 3.4495 3.5288 3.5288 3.6824 3.6824 3.8851 3.8851 4.5187 4.5187 4.5392 4.5392 6.7677 6.7677 6.7962 6.7962 7.1858 7.1859 7.2286 7.2286 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 0.9999 0.9999 0.9790 0.9790 0.0006 0.0006 0.0000 0.0000 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 = 0.2500-0.6403 0.0064 ( 9904 PWs) bands (ev): -22.4928 -22.4928 -22.4687 -22.4687 -13.9776 -13.9776 -13.9306 -13.9306 -13.8923 -13.8923 -13.8803 -13.8803 -10.5027 -10.5027 -10.4573 -10.4573 -9.1741 -9.1741 -9.1144 -9.1144 -8.0302 -8.0302 -7.8492 -7.8492 -6.8675 -6.8675 -6.7340 -6.7340 -6.0763 -6.0763 -5.9509 -5.9509 -3.1391 -3.1391 -2.8489 -2.8489 -2.6200 -2.6200 -2.3988 -2.3988 -1.0874 -1.0874 -1.0327 -1.0327 -0.9455 -0.9455 -0.7287 -0.7287 -0.4806 -0.4806 -0.3729 -0.3729 -0.2390 -0.2390 -0.1631 -0.1631 0.0545 0.0545 0.0748 0.0748 0.2075 0.2075 0.4613 0.4613 1.5559 1.5559 1.9299 1.9299 2.3940 2.3940 2.6687 2.6687 2.7990 2.7990 2.9427 2.9427 3.2329 3.2329 3.4991 3.4991 3.7149 3.7149 3.9323 3.9323 4.3878 4.3878 4.6404 4.6404 6.7030 6.7030 6.7748 6.7748 6.9828 6.9829 7.1262 7.1263 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 0.9976 0.9976 0.0001 0.0001 0.0000 0.0000 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 = 0.2500-0.6403 0.2470 ( 9902 PWs) bands (ev): -22.4868 -22.4868 -22.4748 -22.4748 -13.9817 -13.9817 -13.9524 -13.9524 -13.8925 -13.8925 -13.8525 -13.8525 -10.5040 -10.5040 -10.4558 -10.4558 -9.1568 -9.1568 -9.1336 -9.1336 -7.9903 -7.9903 -7.8918 -7.8918 -6.8601 -6.8601 -6.7531 -6.7531 -6.0809 -6.0809 -5.9476 -5.9476 -3.0525 -3.0525 -2.8865 -2.8865 -2.5875 -2.5875 -2.4604 -2.4604 -1.0971 -1.0971 -0.9761 -0.9761 -0.8827 -0.8827 -0.6440 -0.6440 -0.5995 -0.5995 -0.4283 -0.4283 -0.2895 -0.2895 -0.1880 -0.1880 0.0401 0.0401 0.1122 0.1122 0.3036 0.3036 0.3588 0.3588 1.6004 1.6004 1.9353 1.9353 2.4510 2.4510 2.6643 2.6643 2.7254 2.7254 2.8899 2.8899 3.2529 3.2529 3.5011 3.5011 3.6956 3.6956 3.9531 3.9531 4.4119 4.4119 4.6193 4.6193 6.7229 6.7229 6.8962 6.8962 7.0245 7.0245 7.0991 7.0991 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 0.9972 0.9972 0.0002 0.0002 0.0000 0.0000 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 = 0.2500-0.6403-0.2342 ( 9919 PWs) bands (ev): -22.4868 -22.4868 -22.4747 -22.4747 -13.9916 -13.9916 -13.9372 -13.9372 -13.8896 -13.8896 -13.8609 -13.8609 -10.4889 -10.4889 -10.4702 -10.4702 -9.1681 -9.1681 -9.1235 -9.1235 -7.9958 -7.9958 -7.8854 -7.8854 -6.8403 -6.8403 -6.7655 -6.7655 -6.0741 -6.0741 -5.9723 -5.9723 -2.9038 -2.9038 -2.8614 -2.8614 -2.6661 -2.6661 -2.5712 -2.5712 -1.0577 -1.0577 -0.9747 -0.9747 -0.9143 -0.9143 -0.7844 -0.7844 -0.5594 -0.5594 -0.4202 -0.4202 -0.1674 -0.1674 -0.0883 -0.0883 -0.0310 -0.0310 0.1215 0.1215 0.2355 0.2355 0.4043 0.4043 1.7186 1.7186 1.7796 1.7796 2.3642 2.3642 2.6636 2.6636 2.7817 2.7817 2.9125 2.9125 3.3747 3.3747 3.4360 3.4360 3.7705 3.7705 3.8242 3.8242 4.4908 4.4908 4.5520 4.5520 6.7437 6.7437 6.8509 6.8509 6.9832 6.9832 7.0489 7.0489 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3706 0.0000 ( 9892 PWs) bands (ev): -22.4932 -22.4932 -22.4691 -22.4691 -13.9896 -13.9896 -13.9216 -13.9216 -13.9107 -13.9107 -13.8629 -13.8629 -10.4730 -10.4730 -10.4162 -10.4162 -9.1410 -9.1410 -9.0737 -9.0737 -8.0501 -8.0501 -7.8623 -7.8623 -6.9661 -6.9661 -6.8264 -6.8264 -6.0821 -6.0821 -5.9880 -5.9880 -3.1744 -3.1744 -2.8125 -2.8125 -2.7261 -2.7261 -2.5310 -2.5310 -1.1163 -1.1163 -0.9776 -0.9776 -0.8741 -0.8741 -0.6356 -0.6356 -0.4387 -0.4387 -0.3496 -0.3496 -0.1568 -0.1568 -0.1375 -0.1375 -0.0224 -0.0224 0.0755 0.0755 0.2938 0.2938 0.5152 0.5152 1.8273 1.8273 2.1644 2.1644 2.3265 2.3265 2.5377 2.5377 2.7935 2.7935 2.9016 2.9016 3.2269 3.2269 3.3903 3.3903 3.8818 3.8818 4.0786 4.0786 4.2308 4.2308 4.4654 4.4654 6.6140 6.6140 6.7990 6.7990 7.1288 7.1288 7.3190 7.3191 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3706 0.2406 ( 9919 PWs) bands (ev): -22.4872 -22.4872 -22.4752 -22.4752 -13.9888 -13.9888 -13.9625 -13.9625 -13.8750 -13.8750 -13.8570 -13.8570 -10.4629 -10.4629 -10.4262 -10.4262 -9.1281 -9.1281 -9.0887 -9.0887 -8.0157 -8.0157 -7.8991 -7.8991 -6.9364 -6.9364 -6.8627 -6.8627 -6.0879 -6.0879 -5.9946 -5.9946 -3.0234 -3.0234 -2.7977 -2.7977 -2.7707 -2.7707 -2.6370 -2.6370 -1.0599 -1.0599 -0.9534 -0.9534 -0.8618 -0.8618 -0.6630 -0.6630 -0.4518 -0.4518 -0.3975 -0.3975 -0.1859 -0.1859 -0.0730 -0.0730 -0.0596 -0.0596 0.1374 0.1374 0.2778 0.2778 0.4379 0.4379 1.9190 1.9190 2.1132 2.1132 2.3890 2.3890 2.5897 2.5897 2.7302 2.7302 2.8243 2.8243 3.2652 3.2652 3.3569 3.3569 3.8956 3.8956 3.9833 3.9833 4.3137 4.3137 4.4265 4.4265 6.7467 6.7467 6.8615 6.8615 7.1334 7.1334 7.1550 7.1550 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3706-0.2406 ( 9919 PWs) bands (ev): -22.4872 -22.4872 -22.4752 -22.4752 -13.9888 -13.9888 -13.9625 -13.9625 -13.8751 -13.8751 -13.8570 -13.8570 -10.4629 -10.4629 -10.4262 -10.4262 -9.1281 -9.1281 -9.0887 -9.0887 -8.0157 -8.0157 -7.8991 -7.8991 -6.9364 -6.9364 -6.8627 -6.8627 -6.0879 -6.0879 -5.9946 -5.9946 -3.0234 -3.0234 -2.7977 -2.7977 -2.7707 -2.7707 -2.6370 -2.6370 -1.0599 -1.0599 -0.9534 -0.9534 -0.8618 -0.8618 -0.6630 -0.6630 -0.4518 -0.4518 -0.3975 -0.3975 -0.1859 -0.1859 -0.0730 -0.0730 -0.0596 -0.0596 0.1374 0.1374 0.2778 0.2778 0.4379 0.4379 1.9190 1.9190 2.1132 2.1132 2.3890 2.3890 2.5897 2.5897 2.7303 2.7303 2.8243 2.8243 3.2652 3.2652 3.3569 3.3569 3.8956 3.8956 3.9833 3.9833 4.3137 4.3137 4.4265 4.4265 6.7467 6.7467 6.8616 6.8616 7.1334 7.1334 7.1550 7.1550 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 0.0000 0.0000 0.0000 0.0000 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 0.2020 0.0128 ( 9924 PWs) bands (ev): -22.4932 -22.4932 -22.4691 -22.4691 -13.9883 -13.9883 -13.9377 -13.9377 -13.8796 -13.8796 -13.8794 -13.8794 -10.4539 -10.4539 -10.4346 -10.4346 -9.1436 -9.1436 -9.0712 -9.0712 -8.0455 -8.0455 -7.8710 -7.8710 -6.9508 -6.9508 -6.8405 -6.8405 -6.0485 -6.0485 -6.0239 -6.0239 -3.1579 -3.1579 -2.8979 -2.8979 -2.6258 -2.6258 -2.5337 -2.5337 -1.0523 -1.0523 -1.0238 -1.0238 -0.8011 -0.8011 -0.7266 -0.7266 -0.5642 -0.5642 -0.3003 -0.3003 -0.2568 -0.2568 0.0033 0.0033 0.0584 0.0584 0.0661 0.0661 0.3022 0.3022 0.4521 0.4521 1.8614 1.8614 2.0399 2.0399 2.2303 2.2303 2.6232 2.6232 2.7432 2.7432 2.9901 2.9901 3.2595 3.2595 3.4187 3.4187 3.8800 3.8800 3.9281 3.9281 4.4221 4.4221 4.4723 4.4723 6.6536 6.6536 6.9338 6.9338 6.9377 6.9377 7.3267 7.3268 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 0.0000 0.0000 0.0000 0.0000 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 0.2020 0.2534 ( 9909 PWs) bands (ev): -22.4872 -22.4872 -22.4752 -22.4752 -13.9992 -13.9992 -13.9419 -13.9419 -13.8949 -13.8949 -13.8474 -13.8474 -10.4662 -10.4662 -10.4219 -10.4219 -9.1273 -9.1273 -9.0882 -9.0882 -8.0052 -8.0052 -7.9153 -7.9153 -6.9418 -6.9418 -6.8637 -6.8637 -6.0554 -6.0554 -6.0147 -6.0147 -3.0883 -3.0883 -2.8848 -2.8848 -2.6736 -2.6736 -2.5531 -2.5531 -1.0511 -1.0511 -0.9853 -0.9853 -0.8299 -0.8299 -0.5888 -0.5888 -0.5546 -0.5546 -0.2995 -0.2995 -0.1890 -0.1890 -0.1673 -0.1673 -0.0962 -0.0962 0.1739 0.1739 0.2136 0.2136 0.4742 0.4742 1.8758 1.8758 2.1112 2.1112 2.3209 2.3209 2.6617 2.6617 2.7007 2.7007 2.9079 2.9079 3.1379 3.1379 3.5102 3.5102 3.7784 3.7784 3.9958 3.9958 4.3558 4.3558 4.5216 4.5216 6.7657 6.7657 6.9415 6.9415 6.9839 6.9839 7.1666 7.1666 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 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 0.4716 0.0064 ( 9904 PWs) bands (ev): -22.4928 -22.4928 -22.4687 -22.4687 -13.9776 -13.9776 -13.9305 -13.9305 -13.8923 -13.8923 -13.8803 -13.8803 -10.5027 -10.5027 -10.4573 -10.4573 -9.1741 -9.1741 -9.1144 -9.1144 -8.0302 -8.0302 -7.8492 -7.8492 -6.8675 -6.8675 -6.7340 -6.7340 -6.0764 -6.0764 -5.9509 -5.9509 -3.1391 -3.1391 -2.8488 -2.8488 -2.6201 -2.6201 -2.3989 -2.3989 -1.0874 -1.0874 -1.0327 -1.0327 -0.9455 -0.9455 -0.7287 -0.7287 -0.4806 -0.4806 -0.3729 -0.3729 -0.2390 -0.2390 -0.1631 -0.1631 0.0545 0.0545 0.0748 0.0748 0.2075 0.2075 0.4613 0.4613 1.5559 1.5559 1.9299 1.9299 2.3940 2.3940 2.6687 2.6687 2.7990 2.7990 2.9428 2.9428 3.2329 3.2329 3.4991 3.4991 3.7149 3.7149 3.9323 3.9323 4.3878 4.3878 4.6404 4.6404 6.7031 6.7031 6.7748 6.7748 6.9828 6.9828 7.1263 7.1263 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 0.9976 0.9976 0.0001 0.0001 0.0000 0.0000 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 0.4716 0.2470 ( 9902 PWs) bands (ev): -22.4868 -22.4868 -22.4748 -22.4748 -13.9818 -13.9818 -13.9523 -13.9523 -13.8925 -13.8925 -13.8525 -13.8525 -10.5040 -10.5040 -10.4558 -10.4558 -9.1568 -9.1568 -9.1336 -9.1336 -7.9903 -7.9903 -7.8918 -7.8918 -6.8601 -6.8601 -6.7531 -6.7531 -6.0809 -6.0809 -5.9476 -5.9476 -3.0525 -3.0525 -2.8865 -2.8865 -2.5875 -2.5875 -2.4604 -2.4604 -1.0971 -1.0971 -0.9761 -0.9761 -0.8827 -0.8827 -0.6440 -0.6440 -0.5996 -0.5996 -0.4283 -0.4283 -0.2895 -0.2895 -0.1880 -0.1880 0.0401 0.0401 0.1122 0.1122 0.3036 0.3036 0.3588 0.3588 1.6004 1.6004 1.9353 1.9353 2.4509 2.4509 2.6643 2.6643 2.7254 2.7254 2.8899 2.8899 3.2529 3.2529 3.5011 3.5011 3.6956 3.6956 3.9531 3.9531 4.4119 4.4119 4.6193 4.6193 6.7229 6.7229 6.8962 6.8962 7.0246 7.0246 7.0991 7.0991 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 0.9972 0.9972 0.0002 0.0002 0.0000 0.0000 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 0.4716-0.2342 ( 9919 PWs) bands (ev): -22.4868 -22.4868 -22.4747 -22.4747 -13.9916 -13.9916 -13.9371 -13.9371 -13.8896 -13.8896 -13.8609 -13.8609 -10.4889 -10.4889 -10.4702 -10.4702 -9.1681 -9.1681 -9.1235 -9.1235 -7.9958 -7.9958 -7.8854 -7.8854 -6.8403 -6.8403 -6.7655 -6.7655 -6.0741 -6.0741 -5.9723 -5.9723 -2.9038 -2.9038 -2.8613 -2.8613 -2.6661 -2.6661 -2.5712 -2.5712 -1.0577 -1.0577 -0.9747 -0.9747 -0.9143 -0.9143 -0.7845 -0.7845 -0.5594 -0.5594 -0.4202 -0.4202 -0.1674 -0.1674 -0.0883 -0.0883 -0.0309 -0.0309 0.1215 0.1215 0.2355 0.2355 0.4043 0.4043 1.7186 1.7186 1.7796 1.7796 2.3641 2.3641 2.6636 2.6636 2.7816 2.7816 2.9125 2.9125 3.3747 3.3747 3.4360 3.4360 3.7705 3.7705 3.8242 3.8242 4.4908 4.4908 4.5519 4.5519 6.7437 6.7437 6.8509 6.8509 6.9832 6.9832 7.0489 7.0489 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3373 0.0256 ( 9934 PWs) bands (ev): -22.4924 -22.4924 -22.4683 -22.4683 -13.9661 -13.9661 -13.9187 -13.9187 -13.9000 -13.9000 -13.8918 -13.8918 -10.5387 -10.5387 -10.4900 -10.4900 -9.2039 -9.2039 -9.1558 -9.1558 -8.0071 -8.0071 -7.8440 -7.8440 -6.7577 -6.7577 -6.6405 -6.6405 -6.0642 -6.0642 -5.9281 -5.9281 -3.0756 -3.0756 -2.9005 -2.9005 -2.4183 -2.4183 -2.3901 -2.3901 -1.1624 -1.1624 -0.9615 -0.9615 -0.9292 -0.9292 -0.7104 -0.7104 -0.6565 -0.6565 -0.5327 -0.5327 -0.3431 -0.3431 -0.0891 -0.0891 0.0032 0.0032 0.0750 0.0750 0.2059 0.2059 0.4683 0.4683 1.2847 1.2847 1.7299 1.7299 2.6385 2.6385 2.6707 2.6707 2.8535 2.8535 2.8540 2.8540 3.2689 3.2689 3.4361 3.4361 3.7034 3.7034 3.9398 3.9398 4.4061 4.4061 4.7050 4.7050 6.7032 6.7032 6.7783 6.7783 7.0609 7.0609 7.1856 7.1857 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 0.0001 0.0001 0.0000 0.0000 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 =-0.5000-0.3373 0.2661 ( 9925 PWs) bands (ev): -22.4864 -22.4864 -22.4743 -22.4743 -13.9708 -13.9708 -13.9514 -13.9514 -13.8806 -13.8806 -13.8723 -13.8723 -10.5261 -10.5261 -10.5016 -10.5016 -9.1940 -9.1940 -9.1700 -9.1700 -7.9671 -7.9671 -7.8858 -7.8858 -6.7275 -6.7275 -6.6684 -6.6684 -6.0441 -6.0441 -5.9749 -5.9749 -2.9021 -2.9021 -2.8097 -2.8097 -2.5390 -2.5390 -2.5218 -2.5218 -1.1303 -1.1303 -1.0134 -1.0134 -0.9149 -0.9149 -0.8011 -0.8011 -0.5251 -0.5251 -0.4242 -0.4242 -0.3872 -0.3872 -0.2652 -0.2652 0.1177 0.1177 0.1684 0.1684 0.2011 0.2011 0.3359 0.3359 1.4063 1.4063 1.6319 1.6319 2.6108 2.6108 2.6994 2.6994 2.7603 2.7603 2.8398 2.8398 3.3854 3.3854 3.4504 3.4504 3.7102 3.7102 3.8299 3.8299 4.5171 4.5171 4.6565 4.6565 6.6949 6.6949 6.9401 6.9401 6.9912 6.9912 7.1539 7.1540 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 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 3.5810 ev ! total energy = -340.07119507 Ry Harris-Foulkes estimate = -340.07119507 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.33849999 Ry hartree contribution = 77.82191061 Ry xc contribution = -100.91846927 Ry ewald contribution = -224.63604581 Ry smearing contrib. (-TS) = -0.00009061 Ry convergence has been achieved in 11 iterations Writing output data file BaC2xSNx2.save init_run : 3.87s CPU 4.08s WALL ( 1 calls) electrons : 108.12s CPU 110.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.21s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 91.62s CPU 92.79s WALL ( 11 calls) sum_band : 14.59s CPU 14.83s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.80s CPU 1.85s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.25s WALL ( 598 calls) cegterg : 88.48s CPU 89.49s WALL ( 286 calls) Called by sum_band: sum_band:bec : 2.33s CPU 2.34s WALL ( 286 calls) addusdens : 1.18s CPU 1.19s WALL ( 11 calls) Called by *egterg: h_psi : 54.62s CPU 55.55s WALL ( 1172 calls) s_psi : 4.65s CPU 4.67s WALL ( 1172 calls) g_psi : 0.07s CPU 0.08s WALL ( 860 calls) cdiaghg : 22.86s CPU 22.90s WALL ( 1146 calls) cegterg:over : 3.70s CPU 3.72s WALL ( 860 calls) cegterg:upda : 2.08s CPU 2.16s WALL ( 860 calls) cegterg:last : 0.89s CPU 0.89s WALL ( 286 calls) cdiaghg:chol : 1.04s CPU 0.97s WALL ( 1146 calls) cdiaghg:inve : 0.59s CPU 0.65s WALL ( 1146 calls) cdiaghg:para : 1.34s CPU 1.45s WALL ( 2292 calls) Called by h_psi: h_psi:vloc : 44.37s CPU 45.18s WALL ( 1172 calls) h_psi:vnl : 10.14s CPU 10.26s WALL ( 1172 calls) add_vuspsi : 5.24s CPU 5.28s WALL ( 1172 calls) General routines calbec : 6.71s CPU 6.82s WALL ( 1458 calls) fft : 0.28s CPU 0.26s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 50.01s CPU 50.94s WALL ( 347884 calls) interpolate : 0.08s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 34.26s CPU 35.04s WALL ( 348332 calls) PWSCF : 2m 0.60s CPU 2m 6.63s WALL This run was terminated on: 4:26:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=