Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:44:30 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 50 31 8 3449 1657 240 Max 51 32 9 3459 1678 248 Sum 3655 2261 631 248793 120099 17589 bravais-lattice index = 14 lattice parameter (alat) = 10.2896 a.u. unit-cell volume = 2514.4353 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 5 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 10.289558 celldm(2)= 1.349128 celldm(3)= 1.739761 celldm(4)= 0.071672 celldm(5)= 0.105917 celldm(6)= 0.136926 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.184731 1.336421 0.000000 ) a(3) = ( 0.184270 0.100406 1.727059 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.138228 -0.098660 ) b(2) = ( 0.000000 0.748267 -0.043502 ) b(3) = ( 0.000000 0.000000 0.579019 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 5 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) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1930064), wk = 0.0333333 k( 3) = ( 0.0000000 0.1870669 -0.0108755), wk = 0.0333333 k( 4) = ( 0.0000000 0.1870669 0.1821309), wk = 0.0333333 k( 5) = ( 0.0000000 0.1870669 -0.2038818), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3741337 0.0217509), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3741337 0.2147573), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0276456 -0.0197320), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0276456 0.1732744), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0276456 -0.2127383), wk = 0.0333333 k( 11) = ( 0.2000000 0.1594213 -0.0306074), wk = 0.0333333 k( 12) = ( 0.2000000 0.1594213 0.1623989), wk = 0.0333333 k( 13) = ( 0.2000000 0.1594213 -0.2236138), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4017793 0.0020190), wk = 0.0333333 k( 15) = ( 0.2000000 -0.4017793 0.1950253), wk = 0.0333333 k( 16) = ( 0.2000000 -0.4017793 -0.1909874), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2147124 -0.0088565), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2147124 0.1841498), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2147124 -0.2018629), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0552911 -0.0394639), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0552911 0.1535424), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0552911 -0.2324703), wk = 0.0333333 k( 23) = ( 0.4000000 0.1317757 -0.0503394), wk = 0.0333333 k( 24) = ( 0.4000000 0.1317757 0.1426669), wk = 0.0333333 k( 25) = ( 0.4000000 0.1317757 -0.2433458), wk = 0.0333333 k( 26) = ( 0.4000000 -0.4294248 -0.0177130), wk = 0.0333333 k( 27) = ( 0.4000000 -0.4294248 0.1752933), wk = 0.0333333 k( 28) = ( 0.4000000 -0.4294248 -0.2107194), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2423580 -0.0285885), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2423580 0.1644179), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2423580 -0.2215948), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 248793 G-vectors FFT dimensions: ( 60, 80, 108) Smooth grid: 120099 G-vectors FFT dimensions: ( 48, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 428, 80) NL pseudopotentials 0.71 Mb ( 214, 218) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3458) G-vector shells 0.03 Mb ( 3408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 428, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.53 Mb ( 218, 2, 80) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000108 starting charge 65.99958, renormalised to 66.00000 negative rho (up, down): 1.076E-04 0.000E+00 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 negative rho (up, down): 3.641E-04 0.000E+00 total cpu time spent up to now is 34.3 secs total energy = -326.52091387 Ry Harris-Foulkes estimate = -328.26642580 Ry estimated scf accuracy < 2.39531615 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 2.6 negative rho (up, down): 3.336E-04 0.000E+00 total cpu time spent up to now is 54.5 secs total energy = -326.85032240 Ry Harris-Foulkes estimate = -328.20219772 Ry estimated scf accuracy < 2.77683783 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 2.0 negative rho (up, down): 3.621E-04 0.000E+00 total cpu time spent up to now is 71.7 secs total energy = -327.45433666 Ry Harris-Foulkes estimate = -327.56738901 Ry estimated scf accuracy < 0.26115328 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.3 negative rho (up, down): 4.080E-04 0.000E+00 total cpu time spent up to now is 88.2 secs total energy = -327.49557708 Ry Harris-Foulkes estimate = -327.53684518 Ry estimated scf accuracy < 0.11080757 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 negative rho (up, down): 4.518E-04 0.000E+00 total cpu time spent up to now is 103.2 secs total energy = -327.51332310 Ry Harris-Foulkes estimate = -327.52146917 Ry estimated scf accuracy < 0.02082847 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 3.3 negative rho (up, down): 4.743E-04 0.000E+00 total cpu time spent up to now is 120.3 secs total energy = -327.51685501 Ry Harris-Foulkes estimate = -327.51810102 Ry estimated scf accuracy < 0.00269302 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 3.7 negative rho (up, down): 4.828E-04 0.000E+00 total cpu time spent up to now is 140.5 secs total energy = -327.51749084 Ry Harris-Foulkes estimate = -327.51770645 Ry estimated scf accuracy < 0.00047689 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 2.1 negative rho (up, down): 4.838E-04 0.000E+00 total cpu time spent up to now is 157.3 secs total energy = -327.51758858 Ry Harris-Foulkes estimate = -327.51760212 Ry estimated scf accuracy < 0.00002570 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 2.0 negative rho (up, down): 4.845E-04 0.000E+00 total cpu time spent up to now is 174.5 secs total energy = -327.51759632 Ry Harris-Foulkes estimate = -327.51759877 Ry estimated scf accuracy < 0.00000516 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-09, avg # of iterations = 2.0 negative rho (up, down): 4.847E-04 0.000E+00 total cpu time spent up to now is 192.2 secs total energy = -327.51759745 Ry Harris-Foulkes estimate = -327.51759765 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-10, avg # of iterations = 2.0 negative rho (up, down): 4.848E-04 0.000E+00 total cpu time spent up to now is 209.2 secs total energy = -327.51759756 Ry Harris-Foulkes estimate = -327.51759758 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 2.0 negative rho (up, down): 4.849E-04 0.000E+00 total cpu time spent up to now is 227.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15013 PWs) bands (ev): -26.5533 -26.5533 -24.9243 -24.9243 -24.5237 -24.5237 -24.1382 -24.1382 -23.5878 -23.5878 -22.4334 -22.4334 -19.9517 -19.9517 -17.6502 -17.6502 -14.5594 -14.5594 -13.2542 -13.2542 -12.6589 -12.6589 -11.0145 -11.0145 -9.4181 -9.4181 -8.7949 -8.7949 -8.4148 -8.4148 -8.2083 -8.2083 -8.0938 -8.0938 -7.9193 -7.9193 -7.3498 -7.3498 -6.7960 -6.7960 -5.8376 -5.8376 -5.7626 -5.7626 -5.5641 -5.5641 -5.3755 -5.3755 -5.1165 -5.1165 -4.8992 -4.8992 -4.8668 -4.8668 -4.6441 -4.6441 -4.5392 -4.5392 -3.9245 -3.9245 -3.6769 -3.6769 -3.4485 -3.4485 -3.0950 -3.0950 -0.4286 -0.4286 0.5629 0.5629 1.9956 1.9956 2.0714 2.0714 2.5796 2.5796 3.2291 3.2291 3.8958 3.8958 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 0.0000 0.0000 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 0.1930 ( 15041 PWs) bands (ev): -26.5534 -26.5534 -24.9243 -24.9243 -24.5237 -24.5237 -24.1382 -24.1382 -23.5878 -23.5878 -22.4335 -22.4335 -19.9517 -19.9517 -17.6502 -17.6502 -14.5595 -14.5595 -13.2542 -13.2542 -12.6589 -12.6589 -11.0146 -11.0146 -9.4180 -9.4180 -8.7948 -8.7948 -8.4149 -8.4149 -8.2083 -8.2083 -8.0938 -8.0938 -7.9193 -7.9193 -7.3499 -7.3499 -6.7964 -6.7964 -5.8376 -5.8375 -5.7627 -5.7627 -5.5655 -5.5654 -5.3752 -5.3752 -5.1169 -5.1168 -4.8991 -4.8991 -4.8663 -4.8663 -4.6440 -4.6440 -4.5382 -4.5381 -3.9246 -3.9246 -3.6769 -3.6769 -3.4486 -3.4486 -3.0948 -3.0948 -0.4284 -0.4284 0.5568 0.5569 1.9988 2.0008 2.1177 2.1213 2.6779 2.6813 3.2669 3.2699 3.6478 3.6526 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 0.0000 0.0000 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 0.1871-0.0109 ( 15018 PWs) bands (ev): -26.5529 -26.5529 -24.9267 -24.9267 -24.5228 -24.5228 -24.1386 -24.1386 -23.5861 -23.5861 -22.4334 -22.4334 -19.9518 -19.9518 -17.6508 -17.6508 -14.5594 -14.5594 -13.2557 -13.2556 -12.6594 -12.6592 -11.0108 -11.0107 -9.3968 -9.3962 -8.8119 -8.8112 -8.4067 -8.4025 -8.2458 -8.2415 -8.0859 -8.0833 -7.9080 -7.9062 -7.3935 -7.3927 -6.7691 -6.7681 -5.7754 -5.7736 -5.7442 -5.7429 -5.5699 -5.5690 -5.4275 -5.4265 -5.1017 -5.0976 -4.9613 -4.9418 -4.8456 -4.8242 -4.6574 -4.6522 -4.5517 -4.5493 -3.9111 -3.9099 -3.6785 -3.6769 -3.4524 -3.4519 -3.0889 -3.0883 -0.4436 -0.4434 0.5625 0.5627 1.9768 1.9793 2.0798 2.0826 2.6660 2.6669 3.2791 3.2800 3.8568 3.8584 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 0.0000 0.0000 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 0.1871 0.1821 ( 15039 PWs) bands (ev): -26.5529 -26.5529 -24.9267 -24.9267 -24.5228 -24.5228 -24.1386 -24.1386 -23.5861 -23.5861 -22.4335 -22.4335 -19.9517 -19.9517 -17.6508 -17.6508 -14.5595 -14.5594 -13.2556 -13.2555 -12.6594 -12.6592 -11.0109 -11.0108 -9.3968 -9.3961 -8.8117 -8.8111 -8.4067 -8.4026 -8.2459 -8.2416 -8.0859 -8.0832 -7.9080 -7.9063 -7.3936 -7.3928 -6.7695 -6.7686 -5.7754 -5.7735 -5.7443 -5.7429 -5.5713 -5.5704 -5.4272 -5.4262 -5.1018 -5.0977 -4.9612 -4.9417 -4.8455 -4.8241 -4.6573 -4.6522 -4.5503 -4.5479 -3.9111 -3.9099 -3.6785 -3.6769 -3.4524 -3.4519 -3.0887 -3.0881 -0.4433 -0.4431 0.5551 0.5553 1.9808 1.9818 2.1225 2.1237 2.7265 2.7283 3.3171 3.3201 3.7739 3.7784 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 0.0000 0.0000 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 0.1871-0.2039 ( 15022 PWs) bands (ev): -26.5529 -26.5529 -24.9267 -24.9267 -24.5228 -24.5228 -24.1386 -24.1386 -23.5861 -23.5861 -22.4335 -22.4335 -19.9517 -19.9517 -17.6508 -17.6508 -14.5594 -14.5594 -13.2556 -13.2555 -12.6594 -12.6592 -11.0109 -11.0108 -9.3968 -9.3962 -8.8117 -8.8111 -8.4067 -8.4025 -8.2459 -8.2416 -8.0859 -8.0832 -7.9080 -7.9063 -7.3936 -7.3928 -6.7696 -6.7686 -5.7754 -5.7736 -5.7443 -5.7429 -5.5710 -5.5701 -5.4273 -5.4264 -5.1019 -5.0979 -4.9611 -4.9415 -4.8454 -4.8240 -4.6574 -4.6522 -4.5504 -4.5480 -3.9111 -3.9099 -3.6785 -3.6769 -3.4524 -3.4519 -3.0887 -3.0881 -0.4433 -0.4432 0.5560 0.5562 1.9723 1.9753 2.1201 2.1247 2.7697 2.7735 3.3466 3.3497 3.6323 3.6363 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 0.0000 0.0000 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 = 0.0000-0.3741 0.0218 ( 15024 PWs) bands (ev): -26.5524 -26.5524 -24.9290 -24.9290 -24.5219 -24.5219 -24.1389 -24.1389 -23.5843 -23.5843 -22.4335 -22.4335 -19.9518 -19.9518 -17.6515 -17.6515 -14.5594 -14.5594 -13.2570 -13.2570 -12.6597 -12.6597 -11.0071 -11.0071 -9.3735 -9.3735 -8.8284 -8.8284 -8.3900 -8.3900 -8.2817 -8.2817 -8.0784 -8.0784 -7.8969 -7.8969 -7.4285 -7.4285 -6.7462 -6.7462 -5.7468 -5.7468 -5.6550 -5.6550 -5.5616 -5.5616 -5.5281 -5.5281 -5.0847 -5.0847 -4.9694 -4.9694 -4.8381 -4.8381 -4.6659 -4.6659 -4.5558 -4.5558 -3.8975 -3.8975 -3.6793 -3.6793 -3.4554 -3.4554 -3.0820 -3.0820 -0.4585 -0.4585 0.5622 0.5622 1.9609 1.9609 2.0909 2.0909 2.7724 2.7724 3.3853 3.3853 3.7360 3.7360 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 0.0000 0.0000 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 = 0.0000-0.3741 0.2148 ( 15021 PWs) bands (ev): -26.5524 -26.5524 -24.9290 -24.9290 -24.5219 -24.5219 -24.1389 -24.1389 -23.5843 -23.5843 -22.4335 -22.4335 -19.9518 -19.9518 -17.6515 -17.6515 -14.5594 -14.5594 -13.2569 -13.2569 -12.6597 -12.6597 -11.0072 -11.0072 -9.3735 -9.3735 -8.8282 -8.8282 -8.3900 -8.3900 -8.2818 -8.2818 -8.0783 -8.0783 -7.8969 -7.8969 -7.4286 -7.4286 -6.7467 -6.7467 -5.7468 -5.7468 -5.6555 -5.6555 -5.5618 -5.5618 -5.5286 -5.5285 -5.0846 -5.0846 -4.9694 -4.9694 -4.8381 -4.8381 -4.6659 -4.6659 -4.5542 -4.5542 -3.8975 -3.8975 -3.6793 -3.6793 -3.4555 -3.4555 -3.0818 -3.0818 -0.4582 -0.4582 0.5543 0.5545 1.9557 1.9563 2.1262 2.1281 2.8226 2.8245 3.4271 3.4301 3.8376 3.8405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0276-0.0197 ( 15023 PWs) bands (ev): -26.5519 -26.5519 -24.9241 -24.9241 -24.5260 -24.5260 -24.1389 -24.1389 -23.5813 -23.5813 -22.4360 -22.4360 -19.9612 -19.9611 -17.6572 -17.6572 -14.5473 -14.5472 -13.2532 -13.2529 -12.6509 -12.6506 -11.0299 -11.0295 -9.4005 -9.4000 -8.7862 -8.7839 -8.4861 -8.4849 -8.1862 -8.1824 -8.0831 -8.0796 -7.9056 -7.9029 -7.3455 -7.3445 -6.7692 -6.7672 -5.8161 -5.8136 -5.7510 -5.7462 -5.5578 -5.5565 -5.3541 -5.3508 -5.0921 -5.0871 -4.9181 -4.9013 -4.8648 -4.8546 -4.7009 -4.6954 -4.5600 -4.5513 -3.9220 -3.9205 -3.6778 -3.6763 -3.4563 -3.4554 -3.1043 -3.1010 -0.5110 -0.5095 0.5225 0.5259 1.9711 1.9741 2.0841 2.0854 2.7150 2.7167 3.3152 3.3172 3.8292 3.8308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0276 0.1733 ( 15017 PWs) bands (ev): -26.5519 -26.5519 -24.9241 -24.9241 -24.5260 -24.5260 -24.1389 -24.1389 -23.5813 -23.5813 -22.4361 -22.4360 -19.9612 -19.9611 -17.6572 -17.6572 -14.5474 -14.5472 -13.2531 -13.2529 -12.6509 -12.6506 -11.0300 -11.0296 -9.4005 -9.4000 -8.7860 -8.7837 -8.4862 -8.4850 -8.1862 -8.1824 -8.0831 -8.0796 -7.9056 -7.9029 -7.3455 -7.3446 -6.7697 -6.7677 -5.8164 -5.8139 -5.7511 -5.7464 -5.5586 -5.5573 -5.3540 -5.3507 -5.0921 -5.0871 -4.9181 -4.9012 -4.8645 -4.8543 -4.7006 -4.6951 -4.5586 -4.5499 -3.9220 -3.9205 -3.6778 -3.6763 -3.4563 -3.4554 -3.1043 -3.1010 -0.5110 -0.5095 0.5220 0.5255 1.9810 1.9847 2.0956 2.0973 2.7906 2.7934 3.3166 3.3202 3.7720 3.7754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0276-0.2127 ( 15022 PWs) bands (ev): -26.5519 -26.5519 -24.9241 -24.9241 -24.5260 -24.5260 -24.1389 -24.1389 -23.5813 -23.5813 -22.4361 -22.4360 -19.9612 -19.9611 -17.6572 -17.6572 -14.5474 -14.5472 -13.2531 -13.2529 -12.6509 -12.6506 -11.0300 -11.0296 -9.4005 -9.4000 -8.7860 -8.7837 -8.4862 -8.4850 -8.1862 -8.1824 -8.0831 -8.0796 -7.9056 -7.9030 -7.3455 -7.3446 -6.7697 -6.7677 -5.8164 -5.8139 -5.7510 -5.7462 -5.5589 -5.5576 -5.3537 -5.3503 -5.0923 -5.0873 -4.9181 -4.9013 -4.8646 -4.8544 -4.7006 -4.6951 -4.5589 -4.5502 -3.9220 -3.9206 -3.6778 -3.6763 -3.4563 -3.4554 -3.1043 -3.1009 -0.5109 -0.5094 0.5174 0.5208 1.9710 1.9767 2.1204 2.1238 2.8413 2.8436 3.4126 3.4156 3.5624 3.5675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1594-0.0306 ( 15005 PWs) bands (ev): -26.5515 -26.5515 -24.9262 -24.9262 -24.5248 -24.5248 -24.1386 -24.1386 -23.5810 -23.5809 -22.4360 -22.4360 -19.9611 -19.9611 -17.6577 -17.6577 -14.5473 -14.5471 -13.2523 -13.2521 -12.6502 -12.6499 -11.0297 -11.0292 -9.3795 -9.3791 -8.8081 -8.8048 -8.4524 -8.4511 -8.2507 -8.2456 -8.0805 -8.0788 -7.9070 -7.9039 -7.3725 -7.3708 -6.7257 -6.7234 -5.7952 -5.7924 -5.6603 -5.6563 -5.5627 -5.5618 -5.3918 -5.3906 -5.1142 -5.1063 -4.9498 -4.9443 -4.8564 -4.8545 -4.6892 -4.6874 -4.5822 -4.5774 -3.9157 -3.9144 -3.6758 -3.6741 -3.4542 -3.4530 -3.0962 -3.0939 -0.5247 -0.5230 0.5223 0.5258 1.9574 1.9592 2.0823 2.0836 2.7806 2.7823 3.3428 3.3443 3.8864 3.8879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1594 0.1624 ( 15006 PWs) bands (ev): -26.5515 -26.5515 -24.9262 -24.9262 -24.5248 -24.5248 -24.1386 -24.1386 -23.5809 -23.5809 -22.4360 -22.4360 -19.9611 -19.9611 -17.6577 -17.6577 -14.5473 -14.5471 -13.2522 -13.2521 -12.6501 -12.6499 -11.0298 -11.0294 -9.3795 -9.3791 -8.8080 -8.8047 -8.4525 -8.4512 -8.2507 -8.2456 -8.0805 -8.0788 -7.9070 -7.9039 -7.3726 -7.3708 -6.7262 -6.7240 -5.7953 -5.7925 -5.6604 -5.6564 -5.5641 -5.5632 -5.3915 -5.3903 -5.1140 -5.1061 -4.9498 -4.9442 -4.8564 -4.8545 -4.6890 -4.6872 -4.5803 -4.5755 -3.9157 -3.9144 -3.6758 -3.6740 -3.4543 -3.4531 -3.0962 -3.0938 -0.5246 -0.5229 0.5206 0.5242 1.9650 1.9675 2.0984 2.1005 2.8239 2.8258 3.3098 3.3134 3.9072 3.9100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1594-0.2236 ( 15018 PWs) bands (ev): -26.5515 -26.5515 -24.9262 -24.9262 -24.5248 -24.5248 -24.1386 -24.1386 -23.5809 -23.5809 -22.4360 -22.4360 -19.9611 -19.9611 -17.6577 -17.6577 -14.5473 -14.5471 -13.2522 -13.2521 -12.6501 -12.6499 -11.0298 -11.0293 -9.3795 -9.3791 -8.8079 -8.8046 -8.4525 -8.4511 -8.2507 -8.2457 -8.0805 -8.0788 -7.9070 -7.9039 -7.3726 -7.3708 -6.7262 -6.7240 -5.7953 -5.7925 -5.6602 -5.6562 -5.5642 -5.5633 -5.3914 -5.3902 -5.1141 -5.1063 -4.9498 -4.9443 -4.8565 -4.8546 -4.6891 -4.6872 -4.5807 -4.5760 -3.9157 -3.9145 -3.6758 -3.6740 -3.4543 -3.4530 -3.0961 -3.0938 -0.5246 -0.5229 0.5166 0.5201 1.9524 1.9559 2.1191 2.1211 2.9011 2.9034 3.4558 3.4580 3.5682 3.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4018 0.0020 ( 14985 PWs) bands (ev): -26.5511 -26.5511 -24.9284 -24.9284 -24.5240 -24.5240 -24.1390 -24.1390 -23.5794 -23.5793 -22.4360 -22.4360 -19.9612 -19.9612 -17.6578 -17.6578 -14.5474 -14.5472 -13.2542 -13.2540 -12.6550 -12.6547 -11.0228 -11.0224 -9.3625 -9.3622 -8.8067 -8.8039 -8.4145 -8.4098 -8.3216 -8.3206 -8.0697 -8.0664 -7.8995 -7.8957 -7.3620 -7.3596 -6.7505 -6.7483 -5.7877 -5.7845 -5.6455 -5.6447 -5.5288 -5.5261 -5.4797 -5.4766 -5.1285 -5.1251 -4.9377 -4.9189 -4.8497 -4.8255 -4.6798 -4.6669 -4.5817 -4.5784 -3.9073 -3.9054 -3.6759 -3.6738 -3.4598 -3.4586 -3.0847 -3.0825 -0.5350 -0.5335 0.5220 0.5253 1.9659 1.9675 2.0685 2.0699 2.8583 2.8592 3.4215 3.4228 3.9078 3.9086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4018 0.1950 ( 15009 PWs) bands (ev): -26.5511 -26.5511 -24.9284 -24.9284 -24.5240 -24.5240 -24.1390 -24.1390 -23.5794 -23.5793 -22.4360 -22.4360 -19.9612 -19.9611 -17.6578 -17.6578 -14.5474 -14.5472 -13.2542 -13.2540 -12.6549 -12.6547 -11.0230 -11.0225 -9.3626 -9.3622 -8.8066 -8.8038 -8.4145 -8.4097 -8.3217 -8.3207 -8.0697 -8.0664 -7.8995 -7.8957 -7.3621 -7.3597 -6.7510 -6.7489 -5.7879 -5.7847 -5.6462 -5.6454 -5.5293 -5.5266 -5.4792 -5.4760 -5.1285 -5.1252 -4.9377 -4.9189 -4.8497 -4.8255 -4.6797 -4.6668 -4.5797 -4.5764 -3.9073 -3.9054 -3.6759 -3.6738 -3.4599 -3.4587 -3.0847 -3.0824 -0.5349 -0.5334 0.5200 0.5234 1.9685 1.9704 2.0792 2.0819 2.9028 2.9041 3.3674 3.3704 3.9493 3.9513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4018-0.1910 ( 15018 PWs) bands (ev): -26.5511 -26.5511 -24.9284 -24.9284 -24.5240 -24.5240 -24.1390 -24.1390 -23.5794 -23.5793 -22.4360 -22.4360 -19.9612 -19.9611 -17.6578 -17.6578 -14.5474 -14.5472 -13.2542 -13.2540 -12.6549 -12.6547 -11.0229 -11.0225 -9.3626 -9.3622 -8.8065 -8.8037 -8.4145 -8.4098 -8.3217 -8.3207 -8.0697 -8.0664 -7.8995 -7.8957 -7.3621 -7.3597 -6.7510 -6.7488 -5.7878 -5.7847 -5.6464 -5.6455 -5.5291 -5.5264 -5.4794 -5.4763 -5.1285 -5.1252 -4.9378 -4.9190 -4.8498 -4.8256 -4.6796 -4.6668 -4.5800 -4.5768 -3.9073 -3.9054 -3.6759 -3.6739 -3.4599 -3.4587 -3.0846 -3.0824 -0.5349 -0.5333 0.5152 0.5186 1.9626 1.9652 2.0941 2.0954 2.9298 2.9314 3.4993 3.5004 3.8056 3.8072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2147-0.0089 ( 15035 PWs) bands (ev): -26.5514 -26.5514 -24.9263 -24.9263 -24.5252 -24.5252 -24.1394 -24.1394 -23.5797 -23.5797 -22.4360 -22.4360 -19.9612 -19.9612 -17.6573 -17.6573 -14.5474 -14.5472 -13.2551 -13.2548 -12.6557 -12.6554 -11.0231 -11.0226 -9.3844 -9.3837 -8.7841 -8.7823 -8.4714 -8.4671 -8.2411 -8.2370 -8.0694 -8.0630 -7.8952 -7.8922 -7.3340 -7.3325 -6.7967 -6.7955 -5.8003 -5.7968 -5.7518 -5.7492 -5.5443 -5.5425 -5.4051 -5.4027 -5.1154 -5.1102 -4.9132 -4.8946 -4.8422 -4.8205 -4.6863 -4.6781 -4.5588 -4.5514 -3.9120 -3.9112 -3.6781 -3.6769 -3.4621 -3.4612 -3.0927 -3.0895 -0.5213 -0.5200 0.5223 0.5255 1.9805 1.9836 2.0690 2.0702 2.7876 2.7889 3.3592 3.3618 3.7733 3.7756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2147 0.1841 ( 15017 PWs) bands (ev): -26.5514 -26.5514 -24.9263 -24.9263 -24.5251 -24.5251 -24.1394 -24.1394 -23.5797 -23.5797 -22.4360 -22.4360 -19.9612 -19.9612 -17.6573 -17.6573 -14.5474 -14.5472 -13.2551 -13.2547 -12.6557 -12.6554 -11.0232 -11.0227 -9.3844 -9.3837 -8.7839 -8.7821 -8.4714 -8.4671 -8.2412 -8.2370 -8.0693 -8.0629 -7.8952 -7.8922 -7.3341 -7.3326 -6.7972 -6.7960 -5.8009 -5.7974 -5.7518 -5.7492 -5.5447 -5.5429 -5.4050 -5.4026 -5.1155 -5.1103 -4.9132 -4.8946 -4.8419 -4.8203 -4.6860 -4.6777 -4.5573 -4.5501 -3.9120 -3.9112 -3.6781 -3.6768 -3.4622 -3.4612 -3.0926 -3.0894 -0.5213 -0.5199 0.5215 0.5247 1.9866 1.9894 2.0741 2.0756 2.8705 2.8729 3.3660 3.3695 3.7164 3.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2147-0.2019 ( 15040 PWs) bands (ev): -26.5514 -26.5514 -24.9263 -24.9263 -24.5252 -24.5252 -24.1394 -24.1394 -23.5797 -23.5797 -22.4360 -22.4360 -19.9612 -19.9612 -17.6573 -17.6573 -14.5474 -14.5472 -13.2551 -13.2548 -12.6557 -12.6554 -11.0232 -11.0227 -9.3844 -9.3836 -8.7839 -8.7821 -8.4715 -8.4671 -8.2412 -8.2370 -8.0693 -8.0629 -7.8952 -7.8922 -7.3341 -7.3326 -6.7971 -6.7959 -5.8008 -5.7974 -5.7519 -5.7493 -5.5450 -5.5432 -5.4047 -5.4023 -5.1157 -5.1105 -4.9133 -4.8947 -4.8421 -4.8204 -4.6858 -4.6776 -4.5575 -4.5503 -3.9120 -3.9112 -3.6782 -3.6769 -3.4621 -3.4612 -3.0926 -3.0894 -0.5212 -0.5198 0.5161 0.5194 1.9831 1.9882 2.0920 2.0948 2.8701 2.8719 3.4974 3.4999 3.6405 3.6448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0553-0.0395 ( 15015 PWs) bands (ev): -26.5495 -26.5495 -24.9237 -24.9237 -24.5299 -24.5299 -24.1400 -24.1400 -23.5707 -23.5707 -22.4404 -22.4404 -19.9764 -19.9764 -17.6685 -17.6685 -14.5275 -14.5274 -13.2515 -13.2514 -12.6375 -12.6374 -11.0538 -11.0536 -9.3712 -9.3708 -8.7703 -8.7683 -8.5689 -8.5674 -8.1864 -8.1846 -8.0583 -8.0564 -7.8839 -7.8824 -7.3351 -7.3345 -6.6990 -6.6979 -5.8427 -5.8416 -5.6821 -5.6782 -5.5174 -5.5157 -5.3220 -5.3188 -5.1103 -5.1023 -4.9306 -4.9176 -4.8633 -4.8548 -4.7415 -4.7396 -4.5909 -4.5843 -3.9153 -3.9144 -3.6753 -3.6743 -3.4665 -3.4659 -3.1119 -3.1098 -0.6459 -0.6450 0.4645 0.4665 1.9227 1.9245 2.0922 2.0931 2.9746 2.9757 3.5281 3.5311 3.8722 3.8755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0553 0.1535 ( 15008 PWs) bands (ev): -26.5495 -26.5495 -24.9237 -24.9237 -24.5299 -24.5299 -24.1400 -24.1400 -23.5707 -23.5707 -22.4404 -22.4404 -19.9764 -19.9764 -17.6685 -17.6685 -14.5275 -14.5274 -13.2515 -13.2513 -12.6375 -12.6374 -11.0540 -11.0537 -9.3712 -9.3708 -8.7702 -8.7682 -8.5690 -8.5675 -8.1864 -8.1845 -8.0583 -8.0564 -7.8839 -7.8825 -7.3352 -7.3346 -6.6996 -6.6985 -5.8432 -5.8421 -5.6824 -5.6785 -5.5176 -5.5160 -5.3218 -5.3186 -5.1101 -5.1020 -4.9307 -4.9177 -4.8632 -4.8547 -4.7410 -4.7391 -4.5892 -4.5827 -3.9153 -3.9144 -3.6753 -3.6743 -3.4665 -3.4659 -3.1120 -3.1100 -0.6459 -0.6450 0.4682 0.4702 1.9339 1.9357 2.0881 2.0890 3.0304 3.0323 3.4564 3.4606 3.9030 3.9060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0553-0.2325 ( 15006 PWs) bands (ev): -26.5495 -26.5495 -24.9237 -24.9237 -24.5299 -24.5299 -24.1400 -24.1400 -23.5707 -23.5707 -22.4404 -22.4404 -19.9764 -19.9764 -17.6685 -17.6685 -14.5275 -14.5274 -13.2515 -13.2513 -12.6375 -12.6374 -11.0540 -11.0537 -9.3712 -9.3708 -8.7701 -8.7682 -8.5690 -8.5675 -8.1864 -8.1846 -8.0583 -8.0564 -7.8839 -7.8825 -7.3352 -7.3346 -6.6996 -6.6985 -5.8432 -5.8422 -5.6823 -5.6784 -5.5178 -5.5161 -5.3216 -5.3183 -5.1103 -5.1022 -4.9306 -4.9177 -4.8632 -4.8547 -4.7411 -4.7393 -4.5893 -4.5828 -3.9153 -3.9144 -3.6753 -3.6743 -3.4665 -3.4659 -3.1120 -3.1099 -0.6459 -0.6450 0.4653 0.4674 1.9272 1.9303 2.0994 2.1009 3.0717 3.0725 3.5239 3.5256 3.8302 3.8314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318-0.0503 ( 14981 PWs) bands (ev): -26.5493 -26.5493 -24.9255 -24.9255 -24.5285 -24.5285 -24.1394 -24.1393 -23.5713 -23.5713 -22.4403 -22.4403 -19.9763 -19.9762 -17.6684 -17.6684 -14.5276 -14.5275 -13.2497 -13.2497 -12.6405 -12.6404 -11.0527 -11.0524 -9.3557 -9.3554 -8.7761 -8.7718 -8.5265 -8.5232 -8.2761 -8.2736 -8.0597 -8.0567 -7.8873 -7.8862 -7.3036 -7.3011 -6.7053 -6.7030 -5.8323 -5.8302 -5.6570 -5.6551 -5.5068 -5.5050 -5.3161 -5.3135 -5.1538 -5.1517 -4.9393 -4.9205 -4.8633 -4.8467 -4.7210 -4.7162 -4.6025 -4.6019 -3.9185 -3.9176 -3.6721 -3.6713 -3.4632 -3.4626 -3.1001 -3.0985 -0.6555 -0.6544 0.4638 0.4659 1.9260 1.9288 2.0707 2.0740 3.0004 3.0017 3.4898 3.4920 3.9883 3.9908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 0.1427 ( 15002 PWs) bands (ev): -26.5493 -26.5493 -24.9255 -24.9255 -24.5285 -24.5285 -24.1394 -24.1394 -23.5713 -23.5713 -22.4403 -22.4403 -19.9763 -19.9762 -17.6685 -17.6684 -14.5276 -14.5275 -13.2497 -13.2496 -12.6405 -12.6404 -11.0529 -11.0526 -9.3557 -9.3554 -8.7759 -8.7717 -8.5266 -8.5233 -8.2761 -8.2736 -8.0597 -8.0567 -7.8873 -7.8862 -7.3037 -7.3012 -6.7059 -6.7036 -5.8326 -5.8305 -5.6577 -5.6558 -5.5071 -5.5053 -5.3156 -5.3130 -5.1538 -5.1516 -4.9395 -4.9206 -4.8632 -4.8465 -4.7205 -4.7158 -4.6007 -4.6001 -3.9185 -3.9176 -3.6720 -3.6713 -3.4632 -3.4626 -3.1002 -3.0986 -0.6555 -0.6545 0.4668 0.4689 1.9389 1.9422 2.0651 2.0692 3.0363 3.0382 3.4143 3.4181 4.0612 4.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318-0.2433 ( 15002 PWs) bands (ev): -26.5493 -26.5493 -24.9255 -24.9255 -24.5285 -24.5285 -24.1394 -24.1394 -23.5713 -23.5713 -22.4403 -22.4403 -19.9763 -19.9762 -17.6685 -17.6684 -14.5276 -14.5275 -13.2497 -13.2496 -12.6405 -12.6404 -11.0529 -11.0526 -9.3557 -9.3554 -8.7759 -8.7716 -8.5266 -8.5233 -8.2762 -8.2737 -8.0597 -8.0567 -7.8873 -7.8862 -7.3037 -7.3012 -6.7059 -6.7036 -5.8326 -5.8305 -5.6575 -5.6556 -5.5074 -5.5056 -5.3156 -5.3130 -5.1537 -5.1515 -4.9394 -4.9207 -4.8633 -4.8467 -4.7207 -4.7159 -4.6008 -4.6002 -3.9185 -3.9176 -3.6720 -3.6713 -3.4632 -3.4626 -3.1002 -3.0986 -0.6555 -0.6545 0.4643 0.4665 1.9328 1.9346 2.0750 2.0777 3.1002 3.1008 3.4610 3.4628 3.9227 3.9240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4294-0.0177 ( 14983 PWs) bands (ev): -26.5489 -26.5489 -24.9274 -24.9274 -24.5273 -24.5273 -24.1392 -24.1392 -23.5712 -23.5712 -22.4402 -22.4401 -19.9762 -19.9762 -17.6681 -17.6681 -14.5277 -14.5276 -13.2497 -13.2496 -12.6469 -12.6468 -11.0477 -11.0475 -9.3430 -9.3428 -8.7628 -8.7603 -8.4605 -8.4569 -8.3878 -8.3870 -8.0495 -8.0477 -7.8828 -7.8806 -7.2543 -7.2529 -6.7633 -6.7620 -5.8282 -5.8270 -5.6728 -5.6726 -5.5036 -5.5028 -5.3427 -5.3394 -5.1485 -5.1442 -4.9023 -4.8839 -4.8698 -4.8472 -4.6971 -4.6885 -4.6148 -4.6129 -3.9181 -3.9171 -3.6702 -3.6690 -3.4655 -3.4648 -3.0862 -3.0849 -0.6619 -0.6610 0.4633 0.4652 1.9442 1.9451 2.0410 2.0422 3.0325 3.0327 3.4743 3.4753 4.1779 4.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4294 0.1753 ( 15006 PWs) bands (ev): -26.5489 -26.5489 -24.9274 -24.9274 -24.5273 -24.5273 -24.1392 -24.1392 -23.5712 -23.5712 -22.4402 -22.4402 -19.9762 -19.9761 -17.6681 -17.6681 -14.5277 -14.5276 -13.2497 -13.2495 -12.6469 -12.6467 -11.0478 -11.0476 -9.3431 -9.3429 -8.7627 -8.7601 -8.4605 -8.4569 -8.3878 -8.3871 -8.0495 -8.0477 -7.8828 -7.8806 -7.2545 -7.2530 -6.7639 -6.7625 -5.8285 -5.8272 -5.6737 -5.6735 -5.5040 -5.5031 -5.3421 -5.3387 -5.1484 -5.1441 -4.9024 -4.8840 -4.8699 -4.8472 -4.6969 -4.6883 -4.6127 -4.6108 -3.9181 -3.9171 -3.6702 -3.6689 -3.4655 -3.4648 -3.0862 -3.0849 -0.6619 -0.6610 0.4660 0.4679 1.9583 1.9596 2.0309 2.0330 3.0713 3.0730 3.4030 3.4051 4.1927 4.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4294-0.2107 ( 14993 PWs) bands (ev): -26.5489 -26.5489 -24.9274 -24.9274 -24.5273 -24.5273 -24.1392 -24.1392 -23.5712 -23.5712 -22.4402 -22.4402 -19.9762 -19.9761 -17.6681 -17.6681 -14.5277 -14.5276 -13.2497 -13.2495 -12.6469 -12.6467 -11.0478 -11.0476 -9.3430 -9.3428 -8.7626 -8.7601 -8.4605 -8.4569 -8.3878 -8.3870 -8.0495 -8.0477 -7.8828 -7.8806 -7.2545 -7.2530 -6.7639 -6.7625 -5.8285 -5.8272 -5.6738 -5.6735 -5.5040 -5.5031 -5.3421 -5.3387 -5.1485 -5.1442 -4.9024 -4.8840 -4.8699 -4.8472 -4.6969 -4.6883 -4.6128 -4.6109 -3.9181 -3.9171 -3.6702 -3.6690 -3.4655 -3.4648 -3.0862 -3.0849 -0.6619 -0.6609 0.4630 0.4650 1.9542 1.9556 2.0386 2.0392 3.1004 3.1009 3.4376 3.4388 4.1714 4.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2424-0.0286 ( 15000 PWs) bands (ev): -26.5492 -26.5492 -24.9256 -24.9256 -24.5287 -24.5287 -24.1398 -24.1398 -23.5706 -23.5705 -22.4403 -22.4403 -19.9763 -19.9763 -17.6682 -17.6681 -14.5276 -14.5275 -13.2515 -13.2513 -12.6440 -12.6438 -11.0488 -11.0485 -9.3588 -9.3584 -8.7566 -8.7556 -8.5466 -8.5441 -8.2610 -8.2576 -8.0502 -8.0445 -7.8811 -7.8784 -7.2811 -7.2789 -6.7580 -6.7569 -5.8358 -5.8343 -5.7182 -5.7154 -5.4845 -5.4835 -5.3501 -5.3458 -5.1168 -5.1109 -4.9114 -4.8913 -4.8578 -4.8426 -4.7239 -4.7117 -4.5969 -4.5890 -3.9144 -3.9138 -3.6727 -3.6720 -3.4690 -3.4681 -3.0983 -3.0964 -0.6522 -0.6514 0.4640 0.4658 1.9374 1.9423 2.0603 2.0641 3.0086 3.0093 3.5169 3.5184 3.9337 3.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2424 0.1644 ( 14995 PWs) bands (ev): -26.5492 -26.5492 -24.9256 -24.9256 -24.5287 -24.5287 -24.1399 -24.1398 -23.5706 -23.5705 -22.4403 -22.4403 -19.9763 -19.9763 -17.6682 -17.6682 -14.5277 -14.5275 -13.2514 -13.2512 -12.6440 -12.6437 -11.0489 -11.0487 -9.3588 -9.3584 -8.7564 -8.7554 -8.5467 -8.5442 -8.2610 -8.2576 -8.0502 -8.0445 -7.8811 -7.8784 -7.2812 -7.2790 -6.7586 -6.7574 -5.8363 -5.8348 -5.7186 -5.7158 -5.4849 -5.4838 -5.3497 -5.3454 -5.1166 -5.1106 -4.9115 -4.8915 -4.8578 -4.8426 -4.7234 -4.7112 -4.5952 -4.5874 -3.9144 -3.9138 -3.6727 -3.6720 -3.4690 -3.4682 -3.0984 -3.0965 -0.6523 -0.6515 0.4675 0.4693 1.9483 1.9536 2.0529 2.0569 3.0651 3.0668 3.4638 3.4661 3.9090 3.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2424-0.2216 ( 15010 PWs) bands (ev): -26.5492 -26.5492 -24.9256 -24.9256 -24.5287 -24.5287 -24.1398 -24.1398 -23.5706 -23.5705 -22.4403 -22.4403 -19.9763 -19.9763 -17.6682 -17.6682 -14.5277 -14.5275 -13.2514 -13.2512 -12.6440 -12.6437 -11.0489 -11.0487 -9.3588 -9.3584 -8.7564 -8.7554 -8.5467 -8.5442 -8.2610 -8.2576 -8.0502 -8.0445 -7.8811 -7.8784 -7.2812 -7.2790 -6.7586 -6.7574 -5.8363 -5.8348 -5.7187 -5.7159 -5.4849 -5.4838 -5.3495 -5.3452 -5.1168 -5.1109 -4.9116 -4.8915 -4.8578 -4.8425 -4.7234 -4.7112 -4.5953 -4.5875 -3.9144 -3.9138 -3.6727 -3.6720 -3.4690 -3.4681 -3.0984 -3.0965 -0.6523 -0.6515 0.4641 0.4660 1.9441 1.9505 2.0622 2.0669 3.0731 3.0741 3.4971 3.4978 3.9929 3.9941 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 0.0000 0.0000 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 -1.5543 ev ! total energy = -327.51759757 Ry Harris-Foulkes estimate = -327.51759758 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -631.09430156 Ry hartree contribution = 335.48464776 Ry xc contribution = -76.17615991 Ry ewald contribution = 44.26821614 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file BH2S3N3F4.save init_run : 14.84s CPU 8.12s WALL ( 1 calls) electrons : 350.10s CPU 216.76s WALL ( 1 calls) Called by init_run: wfcinit : 12.52s CPU 6.54s WALL ( 1 calls) potinit : 0.40s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 289.20s CPU 184.65s WALL ( 12 calls) sum_band : 56.06s CPU 29.31s WALL ( 12 calls) v_of_rho : 0.56s CPU 0.30s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.52s CPU 0.28s WALL ( 13 calls) newd : 3.75s CPU 2.24s WALL ( 13 calls) mix_rho : 0.46s CPU 0.24s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.44s WALL ( 775 calls) cegterg : 282.08s CPU 180.95s WALL ( 372 calls) Called by sum_band: sum_band:bec : 5.23s CPU 2.68s WALL ( 372 calls) addusdens : 1.72s CPU 1.12s WALL ( 12 calls) Called by *egterg: h_psi : 208.46s CPU 123.59s WALL ( 1409 calls) s_psi : 7.83s CPU 4.69s WALL ( 1409 calls) g_psi : 0.22s CPU 0.12s WALL ( 1006 calls) cdiaghg : 51.09s CPU 40.88s WALL ( 1378 calls) cegterg:over : 7.94s CPU 6.35s WALL ( 1006 calls) cegterg:upda : 6.60s CPU 4.29s WALL ( 1006 calls) cegterg:last : 1.44s CPU 1.44s WALL ( 372 calls) cdiaghg:chol : 1.67s CPU 1.42s WALL ( 1378 calls) cdiaghg:inve : 1.22s CPU 1.00s WALL ( 1378 calls) cdiaghg:para : 3.43s CPU 2.69s WALL ( 2756 calls) Called by h_psi: h_psi:vloc : 189.48s CPU 112.13s WALL ( 1409 calls) h_psi:vnl : 18.46s CPU 11.20s WALL ( 1409 calls) add_vuspsi : 9.26s CPU 5.55s WALL ( 1409 calls) General routines calbec : 13.42s CPU 7.83s WALL ( 1781 calls) fft : 1.59s CPU 0.84s WALL ( 387 calls) ffts : 0.26s CPU 0.15s WALL ( 100 calls) fftw : 223.29s CPU 129.52s WALL ( 376388 calls) interpolate : 0.52s CPU 0.28s WALL ( 100 calls) Parallel routines fft_scatter : 185.45s CPU 109.16s WALL ( 376875 calls) PWSCF : 6m16.98s CPU 3m59.80s WALL This run was terminated on: 20:48:30 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=