Program PWSCF v.5.4.0 starts on 22Mar2017 at 7: 0:16 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 66 66 18 4237 4237 601 Max 67 67 19 4245 4245 606 Sum 4821 4821 1305 305405 305405 43469 bravais-lattice index = 14 lattice parameter (alat) = 12.4777 a.u. unit-cell volume = 2163.0710 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.477672 celldm(2)= 0.943313 celldm(3)= 1.510385 celldm(4)= 0.623910 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.943313 0.000000 ) a(3) = ( 0.000000 0.942345 1.180360 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.060094 -0.846330 ) b(3) = ( 0.000000 0.000000 0.847199 ) 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 0.2823998), wk = 0.0333333 k( 3) = ( 0.0000000 0.2120188 -0.1692659), wk = 0.0333333 k( 4) = ( 0.0000000 0.2120188 0.1131338), wk = 0.0333333 k( 5) = ( 0.0000000 0.2120188 -0.4516657), wk = 0.0333333 k( 6) = ( 0.0000000 0.4240375 -0.3385319), wk = 0.0333333 k( 7) = ( 0.0000000 0.4240375 -0.0561321), wk = 0.0333333 k( 8) = ( 0.0000000 0.4240375 -0.6209317), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2823998), wk = 0.0333333 k( 11) = ( 0.2500000 0.2120188 -0.1692659), wk = 0.0333333 k( 12) = ( 0.2500000 0.2120188 0.1131338), wk = 0.0333333 k( 13) = ( 0.2500000 0.2120188 -0.4516657), wk = 0.0333333 k( 14) = ( 0.2500000 0.4240375 -0.3385319), wk = 0.0333333 k( 15) = ( 0.2500000 0.4240375 -0.0561321), wk = 0.0333333 k( 16) = ( 0.2500000 0.4240375 -0.6209317), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2823998), wk = 0.0333333 k( 19) = ( -0.5000000 0.2120188 -0.1692659), wk = 0.0333333 k( 20) = ( -0.5000000 0.2120188 0.1131338), wk = 0.0333333 k( 21) = ( -0.5000000 0.2120188 -0.4516657), wk = 0.0333333 k( 22) = ( -0.5000000 0.4240375 -0.3385319), wk = 0.0333333 k( 23) = ( -0.5000000 0.4240375 -0.0561321), wk = 0.0333333 k( 24) = ( -0.5000000 0.4240375 -0.6209317), wk = 0.0333333 k( 25) = ( 0.2500000 -0.0000000 -0.2823998), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2120188 0.1692659), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2120188 -0.1131338), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2120188 0.4516657), wk = 0.0333333 k( 29) = ( 0.2500000 -0.4240375 0.3385319), wk = 0.0333333 k( 30) = ( 0.2500000 -0.4240375 0.0561321), wk = 0.0333333 k( 31) = ( 0.2500000 -0.4240375 0.6209317), 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 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2000000 -0.3333333), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0333333 k( 30) = ( 0.2500000 -0.4000000 -0.3333333), wk = 0.0333333 k( 31) = ( 0.2500000 -0.4000000 0.3333333), wk = 0.0333333 Dense grid: 305405 G-vectors FFT dimensions: ( 81, 80, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 1082, 100) NL pseudopotentials 3.50 Mb ( 541, 424) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 4240) G-vector shells 0.03 Mb ( 4022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.60 Mb ( 1082, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.29 Mb ( 424, 2, 100) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 83.97883, renormalised to 84.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 19.5 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.86E-04, avg # of iterations = 2.9 total cpu time spent up to now is 78.5 secs total energy = -373.32211640 Ry Harris-Foulkes estimate = -373.72723482 Ry estimated scf accuracy < 0.70076326 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 3.9 total cpu time spent up to now is 116.2 secs total energy = -372.76766748 Ry Harris-Foulkes estimate = -373.92650865 Ry estimated scf accuracy < 3.96529215 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 152.9 secs total energy = -372.91713844 Ry Harris-Foulkes estimate = -374.15328427 Ry estimated scf accuracy < 9.69979609 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 3.1 total cpu time spent up to now is 188.1 secs total energy = -373.41193427 Ry Harris-Foulkes estimate = -373.74427031 Ry estimated scf accuracy < 13.55183091 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 214.3 secs total energy = -373.56529104 Ry Harris-Foulkes estimate = -373.60504376 Ry estimated scf accuracy < 1.55192773 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 240.1 secs total energy = -373.58265264 Ry Harris-Foulkes estimate = -373.59067179 Ry estimated scf accuracy < 0.12915272 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 266.4 secs total energy = -373.58554048 Ry Harris-Foulkes estimate = -373.58649210 Ry estimated scf accuracy < 0.01578240 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.1 total cpu time spent up to now is 293.4 secs total energy = -373.58584585 Ry Harris-Foulkes estimate = -373.58656874 Ry estimated scf accuracy < 0.00575628 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 4.5 total cpu time spent up to now is 322.4 secs total energy = -373.58603107 Ry Harris-Foulkes estimate = -373.58631826 Ry estimated scf accuracy < 0.00267521 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 3.8 total cpu time spent up to now is 351.3 secs total energy = -373.58611023 Ry Harris-Foulkes estimate = -373.58620267 Ry estimated scf accuracy < 0.00045714 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-07, avg # of iterations = 3.8 total cpu time spent up to now is 381.3 secs total energy = -373.58615692 Ry Harris-Foulkes estimate = -373.58618051 Ry estimated scf accuracy < 0.00025939 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 407.0 secs total energy = -373.58616846 Ry Harris-Foulkes estimate = -373.58617451 Ry estimated scf accuracy < 0.00002675 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.7 total cpu time spent up to now is 435.9 secs total energy = -373.58617016 Ry Harris-Foulkes estimate = -373.58617458 Ry estimated scf accuracy < 0.00003050 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 461.9 secs total energy = -373.58617170 Ry Harris-Foulkes estimate = -373.58617305 Ry estimated scf accuracy < 0.00003905 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 487.4 secs total energy = -373.58617222 Ry Harris-Foulkes estimate = -373.58617325 Ry estimated scf accuracy < 0.00007910 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 513.2 secs total energy = -373.58617270 Ry Harris-Foulkes estimate = -373.58617281 Ry estimated scf accuracy < 0.00000048 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-10, avg # of iterations = 2.5 total cpu time spent up to now is 541.7 secs total energy = -373.58617278 Ry Harris-Foulkes estimate = -373.58617280 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.6 total cpu time spent up to now is 571.4 secs total energy = -373.58617279 Ry Harris-Foulkes estimate = -373.58617280 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 597.1 secs total energy = -373.58617280 Ry Harris-Foulkes estimate = -373.58617280 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 2.0 total cpu time spent up to now is 624.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38157 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.8551 -9.8551 -9.4878 -9.4878 -8.3842 -8.3842 -8.2429 -8.2429 -8.1875 -8.1875 -8.1272 -8.1272 -8.0928 -8.0928 -8.0266 -8.0266 -3.7530 -3.7530 -3.4174 -3.4174 -0.8081 -0.8081 -0.5553 -0.5553 -0.4525 -0.4525 -0.2677 -0.2677 -0.1935 -0.1935 -0.0539 -0.0539 0.8405 0.8405 0.8600 0.8600 1.0825 1.0825 1.1321 1.1321 1.4239 1.4239 1.4626 1.4626 1.5553 1.5553 1.5728 1.5728 1.7046 1.7046 1.8280 1.8280 2.0709 2.0709 2.0956 2.0956 2.1710 2.1710 2.2542 2.2542 2.2747 2.2747 2.3777 2.3777 4.0696 4.0696 4.1452 4.1452 4.2732 4.2732 4.3171 4.3171 4.4271 4.4271 4.7557 4.7557 4.8408 4.8408 4.9356 4.9356 4.9931 4.9931 5.1052 5.1052 6.2146 6.2146 6.5625 6.5625 7.8184 7.8184 8.2944 8.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0358 0.0358 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 = 0.0000 0.0000 0.2824 ( 38180 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7727 -9.7727 -9.5900 -9.5900 -8.3319 -8.3302 -8.2242 -8.2222 -8.1833 -8.1819 -8.1562 -8.1556 -8.1189 -8.1159 -8.0531 -8.0506 -3.6248 -3.6244 -3.4572 -3.4570 -0.7773 -0.7628 -0.6946 -0.6750 -0.4830 -0.4665 -0.2535 -0.2393 -0.0922 -0.0796 -0.0280 -0.0276 0.9373 0.9396 0.9970 1.0039 1.0520 1.0527 1.0909 1.0988 1.3341 1.3563 1.3843 1.3848 1.5680 1.5696 1.5795 1.5810 1.7291 1.7308 1.7704 1.7783 1.8237 1.8306 2.0188 2.0288 2.1366 2.1435 2.1520 2.1558 2.3307 2.3373 2.3545 2.3555 4.0581 4.0778 4.0798 4.1211 4.3174 4.3245 4.3345 4.3423 4.5554 4.5858 4.6958 4.6973 4.7469 4.7729 4.8185 4.8435 4.9175 4.9196 4.9267 4.9308 6.6971 6.7012 6.8279 6.8284 7.8783 7.8808 8.3112 8.3154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7521 0.7310 0.0666 0.0104 0.0004 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 k = 0.0000 0.2120-0.1693 ( 38172 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7727 -9.7726 -9.5206 -9.5200 -8.3705 -8.3652 -8.2542 -8.2527 -8.1751 -8.1721 -8.1596 -8.1565 -8.1356 -8.1356 -8.0861 -8.0834 -3.6886 -3.6884 -3.4494 -3.4481 -0.6778 -0.6776 -0.4978 -0.4871 -0.4079 -0.4002 -0.2768 -0.2764 -0.1460 -0.1400 -0.0560 -0.0421 0.7876 0.7929 0.8427 0.8510 1.0636 1.0638 1.0931 1.0937 1.2330 1.2428 1.3986 1.3989 1.6377 1.6391 1.7114 1.7227 1.7992 1.8051 1.8095 1.8163 1.9841 1.9870 2.0895 2.0932 2.1011 2.1054 2.1735 2.1803 2.3210 2.3254 2.4612 2.4622 4.0397 4.0522 4.0559 4.0743 4.2426 4.2445 4.3596 4.3826 4.6675 4.6945 4.6958 4.7048 4.7413 4.7759 4.7849 4.7933 4.9314 4.9332 4.9596 4.9599 6.5302 6.5318 6.6135 6.6140 8.0465 8.0547 8.1673 8.1748 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 0.9606 0.7705 0.7522 0.6111 0.0970 0.0084 0.0043 0.0023 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 0.2120 0.1131 ( 38183 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7881 -9.7881 -9.5035 -9.5029 -8.3768 -8.3744 -8.2363 -8.2324 -8.1946 -8.1922 -8.1600 -8.1580 -8.1365 -8.1349 -8.0717 -8.0714 -3.7169 -3.7169 -3.4440 -3.4426 -0.6938 -0.6853 -0.5167 -0.5041 -0.4411 -0.4336 -0.1849 -0.1815 -0.1483 -0.1442 -0.0829 -0.0700 0.7071 0.7106 0.8006 0.8027 1.1074 1.1090 1.1835 1.1903 1.3799 1.3929 1.4042 1.4174 1.5863 1.5886 1.6227 1.6384 1.7629 1.7749 1.7882 1.7888 1.9978 1.9984 2.0875 2.0876 2.1183 2.1284 2.2812 2.2855 2.3115 2.3142 2.4506 2.4601 4.0129 4.0288 4.0739 4.0770 4.2984 4.3033 4.3215 4.3307 4.5228 4.5472 4.7346 4.7461 4.8076 4.8112 4.8323 4.8366 4.9379 4.9385 5.0043 5.0056 6.4921 6.4946 6.5167 6.5207 7.9964 7.9988 8.0994 8.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1491 0.0700 0.0008 0.0006 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 k = 0.0000 0.2120-0.4517 ( 38179 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6663 -9.6661 -9.6332 -9.6331 -8.3160 -8.3148 -8.2932 -8.2891 -8.1944 -8.1917 -8.1910 -8.1878 -8.1113 -8.1090 -8.0864 -8.0839 -3.5485 -3.5479 -3.5144 -3.5138 -0.6659 -0.6568 -0.6531 -0.6390 -0.3522 -0.3334 -0.1937 -0.1750 -0.0751 -0.0725 -0.0472 -0.0446 0.8389 0.8451 0.9282 0.9305 1.1035 1.1052 1.1265 1.1363 1.2564 1.2652 1.2660 1.2771 1.5230 1.5279 1.5479 1.5503 1.6068 1.6143 1.7248 1.7254 1.9866 1.9881 2.0639 2.0730 2.1577 2.1626 2.1968 2.2013 2.3333 2.3411 2.4633 2.4649 4.0244 4.0258 4.0539 4.0780 4.2758 4.2842 4.4090 4.4131 4.5615 4.5654 4.6222 4.6278 4.7695 4.7822 4.8173 4.8192 4.8333 4.8496 4.8937 4.8962 6.8245 6.8299 6.8551 6.8562 8.2203 8.2234 8.3572 8.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9978 0.0133 0.0053 0.0004 0.0004 0.0001 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 0.4240-0.3385 ( 38235 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6085 -9.6084 -9.5679 -9.5675 -8.4067 -8.4042 -8.3727 -8.3714 -8.2005 -8.2000 -8.1631 -8.1623 -8.1295 -8.1292 -8.1191 -8.1176 -3.5649 -3.5649 -3.5264 -3.5258 -0.6097 -0.6084 -0.4582 -0.4514 -0.2581 -0.2491 -0.1269 -0.1243 0.0210 0.0237 0.1480 0.1537 0.7177 0.7210 0.8294 0.8444 0.9818 0.9842 1.0304 1.0496 1.0504 1.0544 1.1675 1.1715 1.4876 1.4902 1.5891 1.5938 1.7221 1.7246 1.7947 1.8011 2.0229 2.0285 2.0869 2.0888 2.1203 2.1265 2.2887 2.2889 2.5109 2.5117 2.5861 2.5863 3.9273 3.9295 3.9715 3.9775 4.2094 4.2116 4.4005 4.4188 4.5845 4.5951 4.6236 4.6322 4.7286 4.7287 4.7728 4.7734 4.8551 4.8602 5.0013 5.0021 6.6865 6.6879 6.8265 6.8293 8.2863 8.3048 8.3422 8.3887 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 0.9999 0.9998 0.9984 0.9969 0.2142 0.2137 0.0105 0.0100 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 0.4240-0.0561 ( 38135 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6643 -9.6639 -9.5380 -9.5373 -8.3553 -8.3499 -8.2580 -8.2538 -8.2351 -8.2316 -8.1804 -8.1785 -8.1645 -8.1629 -8.1542 -8.1531 -3.6603 -3.6596 -3.5354 -3.5339 -0.5818 -0.5736 -0.5175 -0.5104 -0.2356 -0.2324 -0.2268 -0.2260 -0.0673 -0.0545 0.1499 0.1523 0.7021 0.7100 0.7116 0.7200 0.9862 0.9869 1.0483 1.0489 1.2745 1.2906 1.2947 1.3079 1.5752 1.5771 1.6278 1.6284 1.8893 1.8933 1.9066 1.9115 2.0707 2.0799 2.1334 2.1429 2.1696 2.1737 2.1963 2.1988 2.4042 2.4124 2.5656 2.5747 3.9000 3.9085 3.9344 3.9530 4.2643 4.2721 4.3371 4.3544 4.7235 4.7398 4.7573 4.7723 4.7802 4.7916 4.8738 4.8767 4.9140 4.9208 4.9474 4.9491 6.3234 6.3252 6.4846 6.4877 7.8946 7.9055 8.0894 8.1021 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 0.2837 0.1068 0.0321 0.0109 0.0061 0.0026 0.0000 0.0000 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 0.4240-0.6209 ( 38185 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6378 -9.6378 -9.5491 -9.5485 -8.3944 -8.3929 -8.3281 -8.3278 -8.2013 -8.1994 -8.1755 -8.1734 -8.1563 -8.1563 -8.1153 -8.1149 -3.6113 -3.6108 -3.5246 -3.5234 -0.5879 -0.5819 -0.5272 -0.5203 -0.2068 -0.2048 -0.1289 -0.1234 -0.1128 -0.1052 0.2544 0.2587 0.6333 0.6397 0.6815 0.6894 1.0623 1.0641 1.0921 1.0939 1.1846 1.1947 1.2794 1.2893 1.5050 1.5077 1.5942 1.6004 1.7632 1.7645 1.7727 1.7748 2.0070 2.0136 2.0885 2.0909 2.1124 2.1147 2.3421 2.3443 2.4515 2.4602 2.6020 2.6073 3.9177 3.9321 3.9332 3.9430 4.2449 4.2490 4.3661 4.3868 4.6339 4.6709 4.6755 4.6879 4.7389 4.7449 4.8305 4.8323 4.8567 4.8654 4.9604 4.9678 6.5866 6.5907 6.6956 6.7029 8.1374 8.1407 8.2321 8.2717 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 0.9965 0.9498 0.9312 0.8448 0.1138 0.0760 0.0002 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 k = 0.2500-0.0000-0.0000 ( 38162 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7901 -9.7900 -9.5127 -9.5119 -8.4149 -8.4099 -8.3017 -8.2980 -8.1744 -8.1711 -8.1205 -8.1172 -8.1035 -8.1018 -8.0433 -8.0410 -3.6801 -3.6798 -3.4376 -3.4363 -0.7452 -0.7442 -0.5429 -0.5328 -0.4611 -0.4434 -0.3605 -0.3434 -0.0802 -0.0738 -0.0454 -0.0389 0.7368 0.7450 0.8678 0.8818 1.0585 1.0671 1.1323 1.1397 1.3771 1.4066 1.5223 1.5377 1.6064 1.6082 1.6823 1.6883 1.7076 1.7200 1.8819 1.8847 1.9083 1.9193 2.0663 2.0741 2.1480 2.1495 2.2607 2.2642 2.3300 2.3390 2.4137 2.4162 3.9586 3.9610 4.0854 4.0886 4.2992 4.3163 4.3484 4.3799 4.4606 4.4767 4.6525 4.6621 4.8189 4.8215 4.8555 4.8719 4.8912 4.9067 5.0239 5.0293 6.3957 6.4015 6.5925 6.5989 7.9556 7.9564 8.1226 8.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9731 0.0004 0.0003 0.0000 0.0000 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 = 0.2500-0.0000 0.2824 ( 38137 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7216 -9.7215 -9.5814 -9.5810 -8.4039 -8.4011 -8.3278 -8.3260 -8.1807 -8.1733 -8.1292 -8.1232 -8.0884 -8.0817 -8.0549 -8.0492 -3.5704 -3.5700 -3.4496 -3.4486 -0.7050 -0.6967 -0.6377 -0.6237 -0.4449 -0.4263 -0.2489 -0.2336 -0.1309 -0.1163 -0.0044 0.0017 0.7820 0.7915 0.8705 0.8777 1.0675 1.0744 1.1972 1.2062 1.2781 1.2928 1.3620 1.3710 1.5332 1.5395 1.6005 1.6075 1.7391 1.7439 1.8227 1.8324 1.8927 1.9026 2.0064 2.0128 2.1310 2.1447 2.2133 2.2254 2.3667 2.3701 2.3807 2.3864 3.9772 3.9961 4.0460 4.0722 4.3253 4.3467 4.3605 4.3689 4.5453 4.5523 4.6722 4.6826 4.7604 4.7825 4.7979 4.8077 4.8525 4.8636 4.8937 4.9018 6.7221 6.7288 6.8162 6.8185 7.9568 7.9821 8.2827 8.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9451 0.8892 0.0257 0.0052 0.0017 0.0008 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 0.2120-0.1693 ( 38171 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7162 -9.7161 -9.5237 -9.5229 -8.3984 -8.3936 -8.3169 -8.3134 -8.2123 -8.2074 -8.1456 -8.1399 -8.1198 -8.1157 -8.0978 -8.0921 -3.6249 -3.6244 -3.4523 -3.4508 -0.6240 -0.6176 -0.4820 -0.4722 -0.4098 -0.3946 -0.2707 -0.2624 -0.1206 -0.1092 -0.0599 -0.0431 0.7504 0.7603 0.8158 0.8239 1.0247 1.0359 1.1098 1.1166 1.3017 1.3271 1.4463 1.4514 1.5864 1.5935 1.7289 1.7308 1.7753 1.7794 1.8403 1.8501 1.9563 1.9671 2.0459 2.0485 2.1240 2.1333 2.2777 2.2827 2.2992 2.3069 2.4772 2.4806 3.9554 3.9606 4.0260 4.0352 4.2871 4.3093 4.3506 4.3663 4.6063 4.6191 4.7038 4.7142 4.7310 4.7458 4.7708 4.7917 4.8612 4.8730 4.8938 4.9055 6.5180 6.5230 6.6642 6.6677 8.0041 8.0249 8.1153 8.1430 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 0.9995 0.9988 0.6287 0.4401 0.1861 0.0715 0.0121 0.0026 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 0.2120 0.1131 ( 38191 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7290 -9.7289 -9.5122 -9.5114 -8.4107 -8.4058 -8.2928 -8.2908 -8.2146 -8.2108 -8.1386 -8.1364 -8.1318 -8.1285 -8.0903 -8.0872 -3.6505 -3.6501 -3.4524 -3.4507 -0.6519 -0.6487 -0.4970 -0.4859 -0.3533 -0.3388 -0.3230 -0.3102 -0.1303 -0.1151 -0.0592 -0.0532 0.7265 0.7378 0.8933 0.8966 1.0694 1.0803 1.2036 1.2184 1.3275 1.3545 1.4469 1.4597 1.5356 1.5449 1.6315 1.6361 1.7572 1.7612 1.8275 1.8384 1.9591 1.9699 2.0472 2.0498 2.1597 2.1796 2.2881 2.3041 2.3776 2.3925 2.4333 2.4446 3.9213 3.9258 4.0545 4.0659 4.2900 4.3142 4.3387 4.3566 4.5708 4.5903 4.6522 4.6661 4.7601 4.7736 4.8194 4.8368 4.8528 4.8649 4.9269 4.9358 6.4714 6.4745 6.6029 6.6129 7.9238 7.9305 8.1525 8.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9868 0.9643 0.0263 0.0099 0.0003 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 k = 0.2500 0.2120-0.4517 ( 38174 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6304 -9.6300 -9.6051 -9.6046 -8.3750 -8.3721 -8.3477 -8.3457 -8.2123 -8.2083 -8.1888 -8.1846 -8.1032 -8.0976 -8.0846 -8.0814 -3.5088 -3.5076 -3.4826 -3.4814 -0.6588 -0.6493 -0.5059 -0.4978 -0.3412 -0.3296 -0.2230 -0.2111 -0.0914 -0.0771 0.0048 0.0171 0.6795 0.6865 0.9332 0.9372 1.0129 1.0212 1.1157 1.1231 1.2474 1.2511 1.3430 1.3529 1.4421 1.4514 1.5002 1.5075 1.7082 1.7151 1.8206 1.8372 1.9780 1.9833 2.0541 2.0645 2.1480 2.1527 2.2724 2.2809 2.3730 2.3833 2.4602 2.4689 3.9166 3.9272 4.0712 4.0979 4.2705 4.2998 4.3433 4.3667 4.5946 4.6180 4.6376 4.6551 4.7308 4.7538 4.7784 4.7846 4.8193 4.8403 4.8723 4.8780 6.7073 6.7084 6.8848 6.8913 8.0259 8.0527 8.3332 8.3790 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 0.9998 0.9989 0.9955 0.9838 0.1887 0.0412 0.0070 0.0044 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4240-0.3385 ( 38200 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5734 -9.5728 -9.5419 -9.5411 -8.3900 -8.3862 -8.3679 -8.3635 -8.2593 -8.2568 -8.2117 -8.2064 -8.1562 -8.1512 -8.1337 -8.1314 -3.5176 -3.5164 -3.4904 -3.4892 -0.6481 -0.6346 -0.4014 -0.3873 -0.2635 -0.2527 -0.0931 -0.0885 0.0904 0.0997 0.1706 0.1772 0.6211 0.6310 0.7487 0.7538 0.9191 0.9280 1.0304 1.0402 1.1515 1.1559 1.2756 1.2858 1.4912 1.4996 1.6404 1.6463 1.7390 1.7501 1.8245 1.8357 1.9610 1.9707 2.0533 2.0568 2.2007 2.2030 2.2876 2.2947 2.4731 2.4778 2.5599 2.5644 3.8206 3.8258 4.0148 4.0321 4.2160 4.2417 4.2918 4.3270 4.5561 4.5750 4.6201 4.6527 4.6911 4.7211 4.7687 4.7789 4.7919 4.8247 4.9834 4.9877 6.6514 6.6547 6.8340 6.8358 8.0785 8.1080 8.2185 8.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9863 0.8115 0.3217 0.0142 0.0067 0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4240-0.0561 ( 38181 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6180 -9.6177 -9.5206 -9.5198 -8.3936 -8.3898 -8.3271 -8.3254 -8.2286 -8.2254 -8.1890 -8.1848 -8.1669 -8.1622 -8.1580 -8.1559 -3.6110 -3.6102 -3.5205 -3.5190 -0.5954 -0.5884 -0.5550 -0.5500 -0.2771 -0.2679 -0.1871 -0.1746 -0.0195 -0.0090 0.1276 0.1330 0.7797 0.7860 0.8162 0.8224 1.0635 1.0763 1.0944 1.1216 1.2320 1.2490 1.2911 1.3036 1.6393 1.6470 1.7102 1.7135 1.8452 1.8509 1.9116 1.9171 1.9585 1.9657 2.0525 2.0567 2.2202 2.2243 2.2608 2.2719 2.3799 2.3843 2.5162 2.5227 3.8641 3.8665 3.9188 3.9265 4.2789 4.2956 4.3098 4.3290 4.6255 4.6448 4.6563 4.6739 4.7550 4.7737 4.8111 4.8285 4.8738 4.8854 4.9119 4.9152 6.3870 6.3927 6.5368 6.5427 7.9265 7.9527 8.0504 8.0803 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 0.9981 0.9923 0.9823 0.9382 0.0376 0.0098 0.0006 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 k = 0.2500 0.4240-0.6209 ( 38201 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5965 -9.5960 -9.5283 -9.5276 -8.3990 -8.3947 -8.3425 -8.3408 -8.2448 -8.2399 -8.2120 -8.2096 -8.1597 -8.1565 -8.1363 -8.1340 -3.5623 -3.5613 -3.4980 -3.4963 -0.6648 -0.6533 -0.4020 -0.3884 -0.3110 -0.2981 -0.0952 -0.0830 -0.0365 -0.0220 0.2002 0.2031 0.6459 0.6564 0.8006 0.8100 1.0389 1.0444 1.1093 1.1248 1.1816 1.1922 1.3066 1.3190 1.5092 1.5187 1.6082 1.6163 1.7734 1.7784 1.8250 1.8326 1.9339 1.9446 2.0422 2.0528 2.2566 2.2604 2.2985 2.3069 2.4162 2.4218 2.5603 2.5652 3.8218 3.8248 3.9788 3.9912 4.2493 4.2778 4.3083 4.3315 4.5674 4.5901 4.6470 4.6717 4.7245 4.7402 4.7516 4.7701 4.8322 4.8479 4.9587 4.9632 6.5768 6.5800 6.7162 6.7272 8.0454 8.0676 8.1604 8.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9910 0.9469 0.2693 0.1042 0.0480 0.0128 0.0001 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 0.0000 0.0000 ( 38192 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6784 -9.6784 -9.5843 -9.5843 -8.4600 -8.4600 -8.3203 -8.3203 -8.1464 -8.1464 -8.1205 -8.1205 -8.1036 -8.1036 -8.0839 -8.0839 -3.5440 -3.5440 -3.5227 -3.5227 -0.6391 -0.6391 -0.6307 -0.6307 -0.4733 -0.4733 -0.2870 -0.2870 -0.1167 -0.1167 0.1397 0.1397 0.7941 0.7941 0.7988 0.7988 1.0257 1.0257 1.1534 1.1534 1.3775 1.3775 1.3937 1.3937 1.5390 1.5390 1.6625 1.6625 1.7864 1.7864 1.8589 1.8589 1.9577 1.9577 2.0295 2.0295 2.1731 2.1731 2.3120 2.3120 2.4188 2.4188 2.5242 2.5242 3.8066 3.8066 3.9991 3.9991 4.3292 4.3292 4.3572 4.3572 4.5428 4.5428 4.6549 4.6549 4.7705 4.7705 4.8549 4.8549 4.8915 4.8915 4.9455 4.9455 6.4564 6.4564 6.5061 6.5061 7.9740 7.9740 8.3146 8.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0124 0.0124 0.0000 0.0000 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 0.0000 0.2824 ( 38132 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6438 -9.6438 -9.5951 -9.5951 -8.4734 -8.4727 -8.4085 -8.4075 -8.1284 -8.1216 -8.1158 -8.1154 -8.0827 -8.0823 -8.0791 -8.0738 -3.4833 -3.4831 -3.4759 -3.4756 -0.6205 -0.6031 -0.5936 -0.5779 -0.4252 -0.4121 -0.3273 -0.3221 -0.0618 -0.0468 0.0976 0.1071 0.6748 0.6755 0.7519 0.7554 1.0375 1.0454 1.0906 1.0988 1.2487 1.2630 1.3765 1.3784 1.6012 1.6021 1.6108 1.6160 1.8220 1.8267 1.8707 1.8736 1.9239 1.9251 1.9530 1.9536 2.2111 2.2154 2.3001 2.3059 2.3178 2.3242 2.4307 2.4336 3.8668 3.8891 3.9795 4.0039 4.3640 4.3799 4.3836 4.4006 4.5360 4.5632 4.6455 4.6697 4.7039 4.7313 4.7662 4.7764 4.7958 4.7999 4.8701 4.8730 6.7710 6.7798 6.8254 6.8329 8.1943 8.2125 8.3223 8.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9539 0.6266 0.1825 0.0169 0.0081 0.0020 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2120-0.1693 ( 38200 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6256 -9.6255 -9.5585 -9.5581 -8.4526 -8.4526 -8.3538 -8.3508 -8.1828 -8.1796 -8.1739 -8.1707 -8.1143 -8.1111 -8.1101 -8.1092 -3.5168 -3.5165 -3.5020 -3.5013 -0.5807 -0.5661 -0.5616 -0.5560 -0.3148 -0.3112 -0.2714 -0.2618 -0.0695 -0.0544 0.0650 0.0703 0.6310 0.6423 0.7646 0.7671 1.0624 1.0665 1.0886 1.1014 1.2795 1.2885 1.3972 1.3983 1.6504 1.6548 1.7107 1.7157 1.8260 1.8268 1.8648 1.8775 1.9498 1.9564 1.9962 1.9982 2.1370 2.1425 2.3483 2.3497 2.3668 2.3734 2.5046 2.5076 3.8856 3.8933 3.8984 3.9101 4.3352 4.3433 4.3642 4.3666 4.5659 4.5835 4.6696 4.7055 4.7215 4.7351 4.7498 4.7788 4.7972 4.8091 4.9014 4.9050 6.5672 6.5693 6.5734 6.5734 8.0151 8.0537 8.0826 8.0841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9542 0.5986 0.3154 0.1443 0.0545 0.0068 0.0018 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2120 0.1131 ( 38182 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6318 -9.6318 -9.5576 -9.5571 -8.4585 -8.4580 -8.3338 -8.3317 -8.1831 -8.1788 -8.1600 -8.1555 -8.1237 -8.1205 -8.1172 -8.1168 -3.5358 -3.5357 -3.5120 -3.5109 -0.6507 -0.6506 -0.4818 -0.4817 -0.3504 -0.3480 -0.2475 -0.2401 -0.2021 -0.1956 0.1280 0.1284 0.7908 0.7911 0.8672 0.8694 1.0721 1.0753 1.0882 1.0900 1.3146 1.3155 1.3415 1.3441 1.5747 1.5780 1.6922 1.6930 1.7691 1.7706 1.7988 1.8042 2.0077 2.0103 2.0162 2.0261 2.2201 2.2275 2.3399 2.3546 2.4072 2.4141 2.4797 2.4932 3.7853 3.7958 4.0015 4.0107 4.3155 4.3202 4.3342 4.3546 4.6168 4.6259 4.6744 4.6863 4.6970 4.7099 4.7953 4.8121 4.8449 4.8471 4.8631 4.8769 6.4586 6.4591 6.5437 6.5504 7.9249 7.9254 8.1148 8.1412 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 0.9990 0.9981 0.9363 0.8593 0.7356 0.5185 0.0020 0.0006 0.0001 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 0.2120-0.4517 ( 38192 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5864 -9.5863 -9.5786 -9.5783 -8.4432 -8.4415 -8.4209 -8.4205 -8.1620 -8.1569 -8.1556 -8.1542 -8.1304 -8.1297 -8.1165 -8.1120 -3.4638 -3.4637 -3.4563 -3.4554 -0.6053 -0.5882 -0.4622 -0.4412 -0.2973 -0.2827 -0.2588 -0.2501 -0.0488 -0.0325 0.0797 0.0873 0.5403 0.5448 0.7811 0.7814 0.9601 0.9676 1.0522 1.0585 1.3261 1.3272 1.4090 1.4186 1.4865 1.4872 1.5856 1.5924 1.7938 1.7969 1.8088 1.8121 1.9181 1.9207 2.0246 2.0293 2.1702 2.1731 2.3433 2.3435 2.4188 2.4251 2.4448 2.4464 3.8253 3.8446 4.0217 4.0457 4.3044 4.3334 4.3472 4.3639 4.5409 4.5470 4.5983 4.6265 4.7092 4.7152 4.7327 4.7556 4.8238 4.8253 4.8493 4.8571 6.8009 6.8054 6.8609 6.8722 8.0732 8.1088 8.3565 8.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9980 0.5318 0.4214 0.1679 0.0361 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4240-0.3385 ( 38214 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5305 -9.5304 -9.5176 -9.5173 -8.3929 -8.3927 -8.3877 -8.3860 -8.2432 -8.2423 -8.2362 -8.2327 -8.1922 -8.1914 -8.1822 -8.1812 -3.4649 -3.4645 -3.4594 -3.4593 -0.6767 -0.6693 -0.4415 -0.4338 -0.1333 -0.1283 0.0381 0.0413 0.1332 0.1341 0.1434 0.1497 0.4583 0.4712 0.6691 0.6717 0.9150 0.9180 1.0086 1.0199 1.3477 1.3492 1.3991 1.4010 1.5029 1.5067 1.7454 1.7494 1.7579 1.7628 1.7978 1.7986 1.8621 1.8700 2.0001 2.0094 2.1617 2.1684 2.3858 2.3906 2.4240 2.4274 2.5452 2.5491 3.7593 3.7648 4.0041 4.0126 4.1565 4.1715 4.3265 4.3305 4.4511 4.4639 4.5286 4.5340 4.6960 4.7016 4.7378 4.7414 4.8892 4.8916 4.9282 4.9322 6.7756 6.7763 6.8112 6.8123 8.0263 8.0640 8.2795 8.2905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7496 0.6646 0.1221 0.0963 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 0.4240-0.0561 ( 38202 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5522 -9.5520 -9.5174 -9.5169 -8.4440 -8.4436 -8.3885 -8.3857 -8.2131 -8.2106 -8.2021 -8.2018 -8.1659 -8.1644 -8.1623 -8.1612 -3.5416 -3.5412 -3.5302 -3.5292 -0.6636 -0.6580 -0.6396 -0.6303 -0.1449 -0.1403 -0.0903 -0.0849 0.1011 0.1019 0.1296 0.1349 0.7204 0.7353 0.8354 0.8487 0.9173 0.9242 1.0913 1.1019 1.3553 1.3583 1.3869 1.3915 1.6988 1.7072 1.7117 1.7201 1.8860 1.8926 1.9095 1.9120 1.9749 1.9774 1.9821 1.9848 2.2003 2.2069 2.2898 2.2921 2.4196 2.4270 2.4757 2.4795 3.8135 3.8138 3.8402 3.8406 4.2834 4.2944 4.3218 4.3304 4.5287 4.5472 4.5764 4.5811 4.7429 4.7503 4.7994 4.8163 4.8734 4.8824 4.9105 4.9110 6.4246 6.4246 6.4680 6.4742 7.9200 7.9514 7.9685 7.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0873 0.0526 0.0015 0.0004 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 0.4240-0.6209 ( 38222 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5397 -9.5397 -9.5172 -9.5168 -8.4319 -8.4318 -8.3704 -8.3682 -8.2307 -8.2261 -8.2175 -8.2135 -8.1918 -8.1900 -8.1723 -8.1679 -3.5007 -3.5004 -3.4858 -3.4847 -0.7118 -0.7099 -0.4328 -0.4291 -0.2611 -0.2561 0.0128 0.0134 0.1307 0.1324 0.1506 0.1519 0.5751 0.5769 0.7691 0.7774 0.9487 0.9636 1.1257 1.1306 1.3008 1.3058 1.4165 1.4204 1.5120 1.5218 1.7312 1.7359 1.7757 1.7804 1.7899 1.7956 1.8678 1.8731 2.0260 2.0389 2.2273 2.2288 2.3808 2.3861 2.3973 2.3979 2.5136 2.5214 3.7477 3.7505 3.9612 3.9687 4.2504 4.2515 4.3097 4.3343 4.4622 4.4740 4.5374 4.5473 4.7219 4.7332 4.7451 4.7527 4.9095 4.9119 4.9121 4.9216 6.5971 6.6000 6.7078 6.7143 8.0166 8.0222 8.1699 8.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3088 0.1625 0.0752 0.0445 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 = 0.2500-0.0000-0.2824 ( 38137 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7216 -9.7215 -9.5814 -9.5810 -8.4039 -8.4011 -8.3278 -8.3260 -8.1807 -8.1733 -8.1292 -8.1232 -8.0884 -8.0817 -8.0549 -8.0492 -3.5704 -3.5700 -3.4496 -3.4486 -0.7050 -0.6967 -0.6377 -0.6237 -0.4449 -0.4263 -0.2489 -0.2336 -0.1309 -0.1163 -0.0044 0.0017 0.7820 0.7915 0.8705 0.8777 1.0675 1.0744 1.1972 1.2062 1.2781 1.2928 1.3620 1.3710 1.5332 1.5395 1.6005 1.6075 1.7391 1.7439 1.8227 1.8324 1.8927 1.9026 2.0064 2.0128 2.1310 2.1447 2.2133 2.2254 2.3667 2.3701 2.3807 2.3864 3.9772 3.9961 4.0460 4.0722 4.3253 4.3467 4.3605 4.3689 4.5453 4.5523 4.6722 4.6826 4.7604 4.7825 4.7979 4.8077 4.8526 4.8636 4.8937 4.9018 6.7221 6.7288 6.8162 6.8185 7.9568 7.9821 8.2828 8.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9451 0.8892 0.0257 0.0052 0.0017 0.0008 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 = 0.2500-0.2120 0.1693 ( 38171 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7162 -9.7161 -9.5237 -9.5229 -8.3984 -8.3936 -8.3169 -8.3134 -8.2123 -8.2074 -8.1456 -8.1399 -8.1198 -8.1157 -8.0978 -8.0921 -3.6249 -3.6244 -3.4523 -3.4508 -0.6240 -0.6176 -0.4820 -0.4722 -0.4098 -0.3946 -0.2707 -0.2624 -0.1206 -0.1092 -0.0599 -0.0431 0.7504 0.7603 0.8158 0.8239 1.0247 1.0359 1.1098 1.1166 1.3017 1.3271 1.4463 1.4514 1.5864 1.5935 1.7289 1.7308 1.7754 1.7794 1.8403 1.8501 1.9563 1.9671 2.0459 2.0485 2.1240 2.1333 2.2777 2.2827 2.2992 2.3069 2.4772 2.4806 3.9554 3.9606 4.0260 4.0352 4.2871 4.3093 4.3506 4.3663 4.6063 4.6191 4.7038 4.7142 4.7310 4.7458 4.7708 4.7917 4.8612 4.8730 4.8938 4.9055 6.5180 6.5230 6.6642 6.6677 8.0041 8.0248 8.1153 8.1431 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 0.9995 0.9988 0.6288 0.4401 0.1861 0.0716 0.0121 0.0026 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 = 0.2500-0.2120-0.1131 ( 38191 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.7290 -9.7289 -9.5122 -9.5114 -8.4107 -8.4058 -8.2928 -8.2908 -8.2146 -8.2108 -8.1386 -8.1364 -8.1318 -8.1285 -8.0903 -8.0872 -3.6505 -3.6501 -3.4524 -3.4507 -0.6519 -0.6487 -0.4970 -0.4859 -0.3533 -0.3388 -0.3230 -0.3102 -0.1304 -0.1151 -0.0592 -0.0532 0.7265 0.7378 0.8933 0.8966 1.0694 1.0803 1.2036 1.2184 1.3275 1.3545 1.4469 1.4597 1.5356 1.5449 1.6315 1.6361 1.7572 1.7612 1.8275 1.8384 1.9591 1.9699 2.0472 2.0498 2.1597 2.1796 2.2881 2.3041 2.3775 2.3925 2.4333 2.4446 3.9213 3.9258 4.0545 4.0659 4.2900 4.3143 4.3387 4.3566 4.5708 4.5903 4.6522 4.6661 4.7601 4.7736 4.8194 4.8368 4.8528 4.8649 4.9269 4.9358 6.4714 6.4745 6.6029 6.6129 7.9238 7.9305 8.1525 8.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9868 0.9643 0.0263 0.0099 0.0003 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 k = 0.2500-0.2120 0.4517 ( 38174 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6304 -9.6300 -9.6051 -9.6046 -8.3750 -8.3721 -8.3477 -8.3457 -8.2123 -8.2083 -8.1888 -8.1846 -8.1033 -8.0976 -8.0846 -8.0814 -3.5088 -3.5076 -3.4826 -3.4814 -0.6588 -0.6493 -0.5059 -0.4978 -0.3412 -0.3296 -0.2230 -0.2111 -0.0914 -0.0771 0.0048 0.0171 0.6795 0.6865 0.9332 0.9372 1.0129 1.0212 1.1157 1.1231 1.2474 1.2511 1.3430 1.3529 1.4421 1.4514 1.5002 1.5075 1.7082 1.7151 1.8207 1.8372 1.9780 1.9833 2.0541 2.0645 2.1480 2.1527 2.2724 2.2809 2.3730 2.3832 2.4602 2.4689 3.9166 3.9272 4.0712 4.0979 4.2705 4.2998 4.3433 4.3668 4.5946 4.6180 4.6376 4.6551 4.7308 4.7538 4.7784 4.7846 4.8193 4.8403 4.8722 4.8780 6.7073 6.7083 6.8848 6.8913 8.0260 8.0527 8.3332 8.3789 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 0.9998 0.9989 0.9955 0.9838 0.1886 0.0412 0.0070 0.0044 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4240 0.3385 ( 38200 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5734 -9.5728 -9.5419 -9.5411 -8.3900 -8.3862 -8.3679 -8.3635 -8.2593 -8.2568 -8.2117 -8.2064 -8.1562 -8.1512 -8.1337 -8.1314 -3.5176 -3.5164 -3.4904 -3.4892 -0.6481 -0.6346 -0.4014 -0.3873 -0.2635 -0.2527 -0.0931 -0.0885 0.0904 0.0997 0.1706 0.1773 0.6211 0.6310 0.7487 0.7538 0.9191 0.9280 1.0304 1.0402 1.1515 1.1559 1.2756 1.2858 1.4912 1.4996 1.6404 1.6463 1.7390 1.7501 1.8245 1.8357 1.9610 1.9707 2.0533 2.0568 2.2007 2.2030 2.2876 2.2947 2.4731 2.4778 2.5599 2.5644 3.8206 3.8258 4.0148 4.0321 4.2160 4.2417 4.2918 4.3270 4.5561 4.5750 4.6201 4.6527 4.6911 4.7211 4.7687 4.7789 4.7919 4.8247 4.9833 4.9877 6.6514 6.6547 6.8340 6.8358 8.0784 8.1079 8.2182 8.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9863 0.8115 0.3217 0.0142 0.0067 0.0026 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4240 0.0561 ( 38181 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.6180 -9.6177 -9.5206 -9.5198 -8.3936 -8.3898 -8.3270 -8.3254 -8.2287 -8.2254 -8.1890 -8.1848 -8.1669 -8.1622 -8.1580 -8.1559 -3.6110 -3.6102 -3.5205 -3.5190 -0.5954 -0.5884 -0.5550 -0.5500 -0.2771 -0.2679 -0.1871 -0.1746 -0.0195 -0.0091 0.1276 0.1330 0.7797 0.7860 0.8162 0.8224 1.0635 1.0763 1.0944 1.1216 1.2320 1.2490 1.2911 1.3036 1.6393 1.6470 1.7102 1.7135 1.8452 1.8508 1.9116 1.9171 1.9585 1.9657 2.0525 2.0568 2.2202 2.2243 2.2609 2.2719 2.3799 2.3843 2.5162 2.5227 3.8641 3.8665 3.9188 3.9265 4.2789 4.2956 4.3098 4.3290 4.6255 4.6448 4.6563 4.6739 4.7550 4.7737 4.8111 4.8285 4.8738 4.8854 4.9119 4.9152 6.3870 6.3927 6.5368 6.5427 7.9265 7.9528 8.0503 8.0800 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 0.9981 0.9923 0.9823 0.9382 0.0376 0.0098 0.0006 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 k = 0.2500-0.4240 0.6209 ( 38201 PWs) bands (ev): -40.9256 -40.9256 -40.9256 -40.9256 -40.8759 -40.8759 -40.8759 -40.8759 -9.5965 -9.5960 -9.5283 -9.5276 -8.3990 -8.3947 -8.3425 -8.3408 -8.2448 -8.2399 -8.2120 -8.2096 -8.1597 -8.1565 -8.1363 -8.1340 -3.5623 -3.5613 -3.4980 -3.4963 -0.6648 -0.6533 -0.4020 -0.3884 -0.3110 -0.2981 -0.0952 -0.0830 -0.0365 -0.0220 0.2002 0.2031 0.6459 0.6564 0.8006 0.8100 1.0389 1.0444 1.1093 1.1248 1.1816 1.1922 1.3066 1.3190 1.5092 1.5187 1.6082 1.6163 1.7734 1.7784 1.8250 1.8326 1.9339 1.9446 2.0422 2.0528 2.2566 2.2603 2.2985 2.3069 2.4162 2.4218 2.5603 2.5652 3.8218 3.8248 3.9788 3.9912 4.2493 4.2778 4.3083 4.3315 4.5674 4.5901 4.6470 4.6717 4.7245 4.7402 4.7516 4.7701 4.8322 4.8479 4.9587 4.9632 6.5768 6.5800 6.7162 6.7272 8.0453 8.0674 8.1600 8.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9910 0.9470 0.2693 0.1042 0.0480 0.0128 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7109 ev ! total energy = -373.58617280 Ry Harris-Foulkes estimate = -373.58617280 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.63166378 Ry hartree contribution = 78.95486198 Ry xc contribution = -130.12064065 Ry ewald contribution = -239.78754023 Ry smearing contrib. (-TS) = -0.00119011 Ry convergence has been achieved in 20 iterations Writing output data file Li2FeGeS4.save init_run : 26.05s CPU 16.28s WALL ( 1 calls) electrons : 953.74s CPU 604.73s WALL ( 1 calls) Called by init_run: wfcinit : 23.45s CPU 14.56s WALL ( 1 calls) potinit : 0.31s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 709.90s CPU 478.28s WALL ( 21 calls) sum_band : 228.69s CPU 117.97s WALL ( 21 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 21 calls) v_h : 0.06s CPU 0.03s WALL ( 21 calls) v_xc : 0.53s CPU 0.27s WALL ( 21 calls) newd : 14.48s CPU 8.06s WALL ( 21 calls) mix_rho : 0.54s CPU 0.30s WALL ( 21 calls) Called by c_bands: init_us_2 : 6.45s CPU 3.35s WALL ( 1333 calls) cegterg : 631.83s CPU 437.97s WALL ( 651 calls) Called by sum_band: sum_band:bec : 26.58s CPU 13.47s WALL ( 651 calls) addusdens : 6.26s CPU 3.89s WALL ( 21 calls) Called by *egterg: h_psi : 511.32s CPU 325.70s WALL ( 2222 calls) s_psi : 34.50s CPU 29.76s WALL ( 2222 calls) g_psi : 0.56s CPU 0.54s WALL ( 1540 calls) cdiaghg : 40.08s CPU 39.17s WALL ( 2160 calls) cegterg:over : 15.86s CPU 15.80s WALL ( 1540 calls) cegterg:upda : 14.33s CPU 13.49s WALL ( 1540 calls) cegterg:last : 6.42s CPU 6.37s WALL ( 651 calls) cdiaghg:chol : 1.90s CPU 1.76s WALL ( 2160 calls) cdiaghg:inve : 0.91s CPU 1.07s WALL ( 2160 calls) cdiaghg:para : 2.42s CPU 2.33s WALL ( 4320 calls) Called by h_psi: h_psi:vloc : 427.52s CPU 259.71s WALL ( 2222 calls) h_psi:vnl : 81.82s CPU 64.48s WALL ( 2222 calls) add_vuspsi : 38.21s CPU 30.51s WALL ( 2222 calls) General routines calbec : 79.46s CPU 52.26s WALL ( 2873 calls) fft : 2.26s CPU 1.20s WALL ( 401 calls) fftw : 553.98s CPU 321.95s WALL ( 718592 calls) Parallel routines fft_scatter : 276.52s CPU 176.69s WALL ( 718993 calls) PWSCF : 16m42.76s CPU 10m49.38s WALL This run was terminated on: 7:11: 5 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=