Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:35 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 104 28 5894 5894 832 Max 105 105 30 5901 5901 833 Sum 3779 3779 1029 212391 212391 29971 bravais-lattice index = 14 lattice parameter (alat) = 10.4277 a.u. unit-cell volume = 2196.6856 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.427697 celldm(2)= 1.365325 celldm(3)= 1.418949 celldm(4)= 0.000000 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 1.365325 0.000000 ) a(3) = ( 0.000000 0.000000 1.418949 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.732426 -0.000000 ) b(3) = ( 0.000000 0.000000 0.704747 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2349157), wk = 0.0555556 k( 3) = ( 0.0000000 0.2441421 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2441421 0.2349157), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2349157), wk = 0.1111111 k( 7) = ( 0.2500000 0.2441421 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2441421 0.2349157), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2349157), wk = 0.0555556 k( 11) = ( -0.5000000 0.2441421 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2441421 0.2349157), wk = 0.0555556 k( 13) = ( 0.0000000 0.2441421 -0.2349157), wk = 0.0555556 k( 14) = ( -0.2500000 0.2441421 -0.2349157), wk = 0.1111111 k( 15) = ( 0.5000000 0.2441421 -0.2349157), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 212391 G-vectors FFT dimensions: ( 60, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.39 Mb ( 1496, 236) NL pseudopotentials 4.75 Mb ( 748, 416) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.05 Mb ( 5901) G-vector shells 0.02 Mb ( 2833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.55 Mb ( 1496, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 3.00 Mb ( 416, 2, 236) Arrays for rho mixing 1.78 Mb ( 14580, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 195.99434, renormalised to 196.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 46.8 secs total energy = -1649.01904648 Ry Harris-Foulkes estimate = -1664.64938776 Ry estimated scf accuracy < 18.47593957 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 92.3 secs total energy = -1634.38210372 Ry Harris-Foulkes estimate = -1694.27553487 Ry estimated scf accuracy < 226.69437401 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 135.2 secs total energy = -1658.70887356 Ry Harris-Foulkes estimate = -1662.31914655 Ry estimated scf accuracy < 13.50515000 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 1.5 total cpu time spent up to now is 162.9 secs total energy = -1660.29106281 Ry Harris-Foulkes estimate = -1660.79110822 Ry estimated scf accuracy < 4.09648776 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 1.1 total cpu time spent up to now is 189.9 secs total energy = -1660.29092905 Ry Harris-Foulkes estimate = -1660.77401855 Ry estimated scf accuracy < 5.56090966 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 216.6 secs total energy = -1660.13236174 Ry Harris-Foulkes estimate = -1660.37756634 Ry estimated scf accuracy < 1.78895886 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 243.5 secs total energy = -1660.07508292 Ry Harris-Foulkes estimate = -1660.19279015 Ry estimated scf accuracy < 0.99346424 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 270.3 secs total energy = -1660.06089864 Ry Harris-Foulkes estimate = -1660.11711249 Ry estimated scf accuracy < 0.53634892 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 297.0 secs total energy = -1660.06719834 Ry Harris-Foulkes estimate = -1660.08719143 Ry estimated scf accuracy < 0.33524188 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.1 total cpu time spent up to now is 323.7 secs total energy = -1660.06703524 Ry Harris-Foulkes estimate = -1660.07866015 Ry estimated scf accuracy < 0.12345474 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 2.1 total cpu time spent up to now is 352.2 secs total energy = -1660.07184197 Ry Harris-Foulkes estimate = -1660.07556114 Ry estimated scf accuracy < 0.03905830 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.1 total cpu time spent up to now is 379.2 secs total energy = -1660.07357330 Ry Harris-Foulkes estimate = -1660.07440209 Ry estimated scf accuracy < 0.02870020 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 406.6 secs total energy = -1660.07400481 Ry Harris-Foulkes estimate = -1660.07404919 Ry estimated scf accuracy < 0.00069632 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 1.6 total cpu time spent up to now is 434.5 secs total energy = -1660.07401836 Ry Harris-Foulkes estimate = -1660.07403833 Ry estimated scf accuracy < 0.00015984 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 461.3 secs total energy = -1660.07402768 Ry Harris-Foulkes estimate = -1660.07403032 Ry estimated scf accuracy < 0.00001177 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 1.5 total cpu time spent up to now is 489.1 secs total energy = -1660.07402811 Ry Harris-Foulkes estimate = -1660.07403093 Ry estimated scf accuracy < 0.00001684 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 515.8 secs total energy = -1660.07402923 Ry Harris-Foulkes estimate = -1660.07402968 Ry estimated scf accuracy < 0.00000460 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 542.8 secs total energy = -1660.07402946 Ry Harris-Foulkes estimate = -1660.07402961 Ry estimated scf accuracy < 0.00000398 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 569.5 secs total energy = -1660.07402952 Ry Harris-Foulkes estimate = -1660.07402957 Ry estimated scf accuracy < 0.00000061 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 596.3 secs total energy = -1660.07402955 Ry Harris-Foulkes estimate = -1660.07402955 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 626.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26515 PWs) bands (ev): -71.7874 -71.7874 -71.7870 -71.7870 -71.7865 -71.7865 -71.7859 -71.7859 -43.9516 -43.9516 -43.9513 -43.9513 -43.9486 -43.9486 -43.9483 -43.9483 -42.9998 -42.9998 -42.9995 -42.9995 -42.9946 -42.9946 -42.9943 -42.9943 -42.6937 -42.6937 -42.6936 -42.6936 -42.6836 -42.6836 -42.6832 -42.6832 -21.8757 -21.8757 -21.7072 -21.7072 -21.5582 -21.5582 -21.4581 -21.4581 -21.1504 -21.1504 -21.0882 -21.0882 -21.0184 -21.0184 -21.0044 -21.0044 -20.9906 -20.9906 -20.9249 -20.9249 -20.9149 -20.9149 -20.9023 -20.9023 -20.8870 -20.8870 -20.8506 -20.8506 -20.8326 -20.8326 -20.8211 -20.8211 -20.6324 -20.6324 -20.6227 -20.6227 -20.5686 -20.5686 -20.5681 -20.5681 -5.0110 -5.0110 -4.9632 -4.9632 -4.8724 -4.8724 -4.8234 -4.8234 -4.7407 -4.7407 -4.6481 -4.6481 -4.6342 -4.6342 -4.5314 -4.5314 -4.4889 -4.4889 -4.3046 -4.3046 -4.2834 -4.2834 -4.2498 -4.2498 -4.1062 -4.1062 -3.9714 -3.9714 -3.9398 -3.9398 -3.7967 -3.7967 -3.7403 -3.7403 -3.6029 -3.6029 -3.5059 -3.5059 -3.4172 -3.4172 -3.3974 -3.3974 -3.3963 -3.3963 -3.3209 -3.3209 -3.3105 -3.3105 -3.0910 -3.0910 -3.0159 -3.0159 -2.8657 -2.8657 -2.7499 -2.7499 -2.7164 -2.7164 -2.7090 -2.7090 -2.6918 -2.6918 -2.6048 -2.6048 -2.4540 -2.4540 -2.2768 -2.2768 -2.1609 -2.1609 -2.1253 -2.1253 -2.0124 -2.0124 -1.7809 -1.7809 -1.6045 -1.6045 -1.5974 -1.5974 -1.5826 -1.5826 -1.5337 -1.5337 -1.5261 -1.5261 -1.5056 -1.5056 -1.4728 -1.4728 -1.4285 -1.4285 -1.3747 -1.3747 -1.3567 -1.3567 -1.2618 -1.2618 -1.2120 -1.2120 -1.2103 -1.2103 -1.1647 -1.1647 -1.0861 -1.0861 -1.0445 -1.0445 -0.9920 -0.9920 -0.8854 -0.8854 -0.7800 -0.7800 -0.7427 -0.7427 -0.6732 -0.6732 -0.6233 -0.6233 1.8996 1.8996 1.9291 1.9291 2.0964 2.0964 2.1925 2.1925 2.3135 2.3135 2.3193 2.3193 2.3378 2.3378 2.3611 2.3611 2.4189 2.4189 2.4414 2.4414 2.4530 2.4530 2.4583 2.4583 4.3658 4.3658 4.3907 4.3907 4.7982 4.7982 5.0044 5.0044 5.4147 5.4147 5.4238 5.4238 5.4362 5.4362 5.4798 5.4798 8.9370 8.9370 11.3676 11.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9347 0.9347 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2349 ( 26508 PWs) bands (ev): -71.7883 -71.7883 -71.7863 -71.7863 -71.7860 -71.7860 -71.7856 -71.7856 -43.9517 -43.9517 -43.9513 -43.9513 -43.9485 -43.9485 -43.9483 -43.9483 -42.9999 -42.9999 -42.9995 -42.9995 -42.9945 -42.9945 -42.9943 -42.9943 -42.6939 -42.6939 -42.6936 -42.6936 -42.6833 -42.6833 -42.6832 -42.6832 -21.8439 -21.8439 -21.7479 -21.7479 -21.5532 -21.5532 -21.4625 -21.4625 -21.1398 -21.1398 -21.0936 -21.0936 -21.0279 -21.0279 -21.0022 -21.0022 -20.9869 -20.9869 -20.9264 -20.9264 -20.9073 -20.9073 -20.9017 -20.9017 -20.8845 -20.8845 -20.8508 -20.8508 -20.8299 -20.8299 -20.8219 -20.8219 -20.6302 -20.6302 -20.6253 -20.6253 -20.5921 -20.5921 -20.5483 -20.5483 -4.9950 -4.9950 -4.9612 -4.9612 -4.8763 -4.8763 -4.8064 -4.8064 -4.7396 -4.7396 -4.6996 -4.6996 -4.5534 -4.5534 -4.4890 -4.4890 -4.4695 -4.4695 -4.4390 -4.4390 -4.3439 -4.3439 -4.1405 -4.1405 -4.1209 -4.1209 -3.9667 -3.9667 -3.8620 -3.8620 -3.8100 -3.8100 -3.7280 -3.7280 -3.6716 -3.6716 -3.5863 -3.5863 -3.5088 -3.5088 -3.4322 -3.4322 -3.3631 -3.3631 -3.3032 -3.3032 -3.2809 -3.2809 -3.1544 -3.1544 -2.9477 -2.9477 -2.7940 -2.7940 -2.7847 -2.7847 -2.7612 -2.7612 -2.6930 -2.6930 -2.6848 -2.6848 -2.5648 -2.5648 -2.4845 -2.4845 -2.2351 -2.2351 -2.1581 -2.1581 -2.1433 -2.1433 -1.8856 -1.8856 -1.7590 -1.7590 -1.7091 -1.7091 -1.6585 -1.6585 -1.5772 -1.5772 -1.5275 -1.5275 -1.4883 -1.4883 -1.4676 -1.4676 -1.4402 -1.4402 -1.3827 -1.3827 -1.3589 -1.3589 -1.3455 -1.3455 -1.2893 -1.2893 -1.2669 -1.2669 -1.2578 -1.2578 -1.1597 -1.1597 -1.0975 -1.0975 -1.0436 -1.0436 -0.9732 -0.9732 -0.8552 -0.8552 -0.7994 -0.7994 -0.7761 -0.7761 -0.6602 -0.6602 -0.6348 -0.6348 1.9060 1.9060 1.9171 1.9171 2.1462 2.1462 2.2260 2.2260 2.2650 2.2650 2.3086 2.3086 2.3169 2.3169 2.3541 2.3541 2.3746 2.3746 2.4005 2.4005 2.4842 2.4842 2.5109 2.5109 4.3604 4.3604 4.4014 4.4014 4.8562 4.8562 4.9620 4.9620 5.4149 5.4149 5.4259 5.4259 5.4360 5.4360 5.4582 5.4582 9.3236 9.3236 10.3933 10.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2684 0.2684 0.0010 0.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441-0.0000 ( 26528 PWs) bands (ev): -71.7876 -71.7876 -71.7873 -71.7873 -71.7864 -71.7864 -71.7863 -71.7863 -43.9515 -43.9515 -43.9515 -43.9515 -43.9485 -43.9485 -43.9484 -43.9484 -42.9997 -42.9997 -42.9997 -42.9997 -42.9945 -42.9945 -42.9944 -42.9944 -42.6938 -42.6938 -42.6938 -42.6938 -42.6834 -42.6834 -42.6833 -42.6833 -21.8413 -21.8413 -21.7612 -21.7612 -21.5206 -21.5206 -21.4749 -21.4749 -21.1230 -21.1230 -21.0737 -21.0737 -21.0541 -21.0541 -21.0385 -21.0385 -20.9720 -20.9720 -20.9435 -20.9435 -20.9074 -20.9074 -20.8855 -20.8855 -20.8715 -20.8715 -20.8608 -20.8608 -20.8454 -20.8454 -20.8371 -20.8371 -20.6249 -20.6249 -20.6204 -20.6204 -20.5604 -20.5604 -20.5600 -20.5600 -5.0298 -5.0298 -5.0191 -5.0191 -4.8729 -4.8729 -4.8138 -4.8138 -4.7549 -4.7549 -4.6808 -4.6808 -4.5659 -4.5659 -4.4909 -4.4909 -4.4895 -4.4895 -4.3997 -4.3997 -4.2866 -4.2866 -4.2782 -4.2782 -4.1224 -4.1224 -4.0533 -4.0533 -3.7575 -3.7575 -3.7374 -3.7374 -3.6776 -3.6776 -3.6452 -3.6452 -3.6206 -3.6206 -3.5191 -3.5191 -3.3815 -3.3815 -3.3759 -3.3759 -3.1623 -3.1623 -3.1125 -3.1125 -3.0649 -3.0649 -2.9380 -2.9380 -2.8783 -2.8783 -2.8334 -2.8334 -2.7797 -2.7797 -2.7129 -2.7129 -2.6193 -2.6193 -2.5991 -2.5991 -2.5301 -2.5301 -2.3916 -2.3916 -2.1614 -2.1614 -2.1307 -2.1307 -1.9089 -1.9089 -1.7475 -1.7475 -1.6956 -1.6956 -1.6902 -1.6902 -1.5893 -1.5893 -1.5483 -1.5483 -1.5270 -1.5270 -1.5204 -1.5204 -1.4873 -1.4873 -1.4782 -1.4782 -1.3399 -1.3399 -1.2580 -1.2580 -1.2416 -1.2416 -1.2390 -1.2390 -1.1899 -1.1899 -1.1650 -1.1650 -1.1387 -1.1387 -1.1035 -1.1035 -0.8900 -0.8900 -0.8480 -0.8480 -0.7804 -0.7804 -0.7751 -0.7751 -0.6962 -0.6962 -0.6747 -0.6747 1.9381 1.9381 1.9453 1.9453 2.1222 2.1222 2.1695 2.1695 2.3031 2.3031 2.3128 2.3128 2.3350 2.3350 2.3373 2.3373 2.3919 2.3919 2.4144 2.4144 2.4781 2.4781 2.4873 2.4873 4.4060 4.4060 4.4184 4.4184 4.8739 4.8739 4.9791 4.9791 5.3795 5.3795 5.3854 5.3854 5.4249 5.4249 5.4492 5.4492 9.3579 9.3579 10.4456 10.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6821 0.6821 0.0623 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441 0.2349 ( 26551 PWs) bands (ev): -71.7880 -71.7880 -71.7875 -71.7875 -71.7871 -71.7871 -71.7865 -71.7865 -43.9517 -43.9517 -43.9514 -43.9514 -43.9486 -43.9486 -43.9485 -43.9485 -42.9998 -42.9998 -42.9997 -42.9997 -42.9946 -42.9946 -42.9945 -42.9945 -42.6938 -42.6938 -42.6937 -42.6937 -42.6835 -42.6835 -42.6834 -42.6834 -21.8207 -21.8207 -21.7730 -21.7730 -21.5287 -21.5287 -21.4837 -21.4837 -21.1150 -21.1150 -21.0826 -21.0826 -21.0576 -21.0576 -21.0442 -21.0442 -20.9645 -20.9645 -20.9316 -20.9316 -20.9091 -20.9091 -20.8835 -20.8835 -20.8731 -20.8731 -20.8593 -20.8593 -20.8446 -20.8446 -20.8369 -20.8369 -20.6239 -20.6239 -20.6217 -20.6217 -20.5718 -20.5718 -20.5507 -20.5507 -5.0143 -5.0143 -5.0035 -5.0035 -4.8866 -4.8866 -4.8320 -4.8320 -4.7917 -4.7917 -4.7387 -4.7387 -4.4735 -4.4735 -4.4708 -4.4708 -4.4655 -4.4655 -4.3727 -4.3727 -4.3618 -4.3618 -4.2251 -4.2251 -4.0823 -4.0823 -4.0153 -4.0153 -3.8267 -3.8267 -3.6876 -3.6876 -3.6828 -3.6828 -3.6553 -3.6553 -3.6421 -3.6421 -3.6080 -3.6080 -3.4216 -3.4216 -3.3654 -3.3654 -3.1881 -3.1881 -3.1113 -3.1113 -3.0635 -3.0635 -2.9303 -2.9303 -2.8907 -2.8907 -2.8602 -2.8602 -2.8275 -2.8275 -2.7546 -2.7546 -2.5657 -2.5657 -2.5577 -2.5577 -2.4877 -2.4877 -2.2843 -2.2843 -2.1716 -2.1716 -2.1447 -2.1447 -1.9183 -1.9183 -1.8189 -1.8189 -1.7200 -1.7200 -1.6391 -1.6391 -1.5673 -1.5673 -1.5434 -1.5434 -1.5160 -1.5160 -1.4977 -1.4977 -1.4409 -1.4409 -1.4119 -1.4119 -1.3894 -1.3894 -1.3324 -1.3324 -1.2765 -1.2765 -1.2220 -1.2220 -1.1881 -1.1881 -1.1612 -1.1612 -1.1508 -1.1508 -1.1315 -1.1315 -0.8607 -0.8607 -0.8446 -0.8446 -0.8088 -0.8088 -0.7690 -0.7690 -0.6807 -0.6807 -0.6674 -0.6674 1.9387 1.9387 1.9439 1.9439 2.1664 2.1664 2.2047 2.2047 2.2751 2.2751 2.2957 2.2957 2.3110 2.3110 2.3310 2.3310 2.3673 2.3673 2.3867 2.3867 2.4904 2.4904 2.5070 2.5070 4.3990 4.3990 4.4209 4.4209 4.9097 4.9097 4.9659 4.9659 5.3802 5.3802 5.3860 5.3860 5.4114 5.4114 5.4255 5.4255 9.7163 9.7163 10.5764 10.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0767 0.0767 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26536 PWs) bands (ev): -71.7878 -71.7878 -71.7870 -71.7870 -71.7864 -71.7864 -71.7864 -71.7864 -43.9512 -43.9512 -43.9510 -43.9510 -43.9490 -43.9490 -43.9488 -43.9488 -43.0005 -43.0005 -42.9976 -42.9976 -42.9968 -42.9968 -42.9937 -42.9937 -42.6940 -42.6940 -42.6906 -42.6906 -42.6865 -42.6865 -42.6832 -42.6832 -21.8186 -21.8186 -21.6792 -21.6792 -21.5736 -21.5736 -21.5237 -21.5237 -21.1228 -21.1228 -21.0685 -21.0685 -21.0304 -21.0304 -21.0159 -21.0159 -20.9766 -20.9766 -20.9298 -20.9298 -20.9182 -20.9182 -20.9052 -20.9052 -20.8914 -20.8914 -20.8714 -20.8714 -20.8539 -20.8539 -20.8474 -20.8474 -20.6194 -20.6194 -20.6076 -20.6076 -20.5721 -20.5721 -20.5593 -20.5593 -5.0259 -5.0259 -4.9821 -4.9821 -4.9327 -4.9327 -4.8156 -4.8156 -4.6715 -4.6715 -4.6586 -4.6586 -4.5859 -4.5859 -4.5722 -4.5722 -4.4963 -4.4963 -4.3259 -4.3259 -4.2274 -4.2274 -4.1946 -4.1946 -4.0367 -4.0367 -3.9884 -3.9884 -3.7860 -3.7860 -3.7002 -3.7002 -3.6878 -3.6878 -3.6753 -3.6753 -3.5014 -3.5014 -3.4887 -3.4887 -3.3324 -3.3324 -3.2657 -3.2657 -3.2194 -3.2194 -3.2153 -3.2153 -2.9486 -2.9486 -2.9173 -2.9173 -2.8991 -2.8991 -2.8912 -2.8912 -2.8124 -2.8124 -2.7275 -2.7275 -2.6936 -2.6936 -2.5213 -2.5213 -2.4909 -2.4909 -2.4537 -2.4537 -2.3683 -2.3683 -2.1692 -2.1692 -1.8273 -1.8273 -1.8046 -1.8046 -1.7477 -1.7477 -1.6715 -1.6715 -1.6048 -1.6048 -1.5725 -1.5725 -1.5655 -1.5655 -1.5201 -1.5201 -1.5095 -1.5095 -1.4091 -1.4091 -1.3315 -1.3315 -1.3294 -1.3294 -1.3159 -1.3159 -1.3087 -1.3087 -1.2796 -1.2796 -1.2204 -1.2204 -1.0955 -1.0955 -1.0437 -1.0437 -0.8951 -0.8951 -0.8843 -0.8843 -0.7850 -0.7850 -0.7749 -0.7749 -0.7661 -0.7661 -0.7198 -0.7198 2.0256 2.0256 2.0379 2.0379 2.1000 2.1000 2.2107 2.2107 2.2648 2.2648 2.2892 2.2892 2.3249 2.3249 2.3429 2.3429 2.4138 2.4138 2.4443 2.4443 2.4572 2.4572 2.4787 2.4787 4.3843 4.3843 4.4127 4.4127 4.8064 4.8064 4.8863 4.8863 5.3142 5.3142 5.4123 5.4123 5.4605 5.4605 5.4661 5.4661 9.3661 9.3661 11.6300 11.6300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9990 0.9990 0.9164 0.9164 0.0032 0.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2349 ( 26567 PWs) bands (ev): -71.7883 -71.7883 -71.7878 -71.7878 -71.7870 -71.7870 -71.7865 -71.7865 -43.9513 -43.9513 -43.9510 -43.9510 -43.9491 -43.9491 -43.9489 -43.9489 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-2.5621 -2.5621 -2.5049 -2.5049 -2.3663 -2.3663 -2.3091 -2.3091 -2.1872 -2.1872 -1.8720 -1.8720 -1.7369 -1.7369 -1.7066 -1.7066 -1.6925 -1.6925 -1.6111 -1.6111 -1.5900 -1.5900 -1.5639 -1.5639 -1.5434 -1.5434 -1.5327 -1.5327 -1.4376 -1.4376 -1.3997 -1.3997 -1.3917 -1.3917 -1.3087 -1.3087 -1.2716 -1.2716 -1.2449 -1.2449 -1.2096 -1.2096 -1.1051 -1.1051 -1.0465 -1.0465 -0.8663 -0.8663 -0.8571 -0.8571 -0.8027 -0.8027 -0.7766 -0.7766 -0.7602 -0.7602 -0.7351 -0.7351 2.0243 2.0243 2.0314 2.0314 2.1448 2.1448 2.2137 2.2137 2.2436 2.2436 2.2628 2.2628 2.3129 2.3129 2.3422 2.3422 2.3999 2.3999 2.4146 2.4146 2.4746 2.4746 2.5049 2.5049 4.3790 4.3790 4.4144 4.4144 4.8325 4.8325 4.8760 4.8760 5.3346 5.3346 5.3872 5.3872 5.4500 5.4500 5.4603 5.4603 9.7206 9.7206 10.7279 10.7279 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9994 0.9994 0.2894 0.2894 0.0026 0.0026 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441-0.0000 ( 26525 PWs) bands (ev): -71.7871 -71.7871 -71.7869 -71.7869 -71.7868 -71.7868 -71.7864 -71.7864 -43.9511 -43.9511 -43.9510 -43.9510 -43.9490 -43.9490 -43.9489 -43.9489 -43.0004 -43.0004 -42.9975 -42.9975 -42.9967 -42.9967 -42.9937 -42.9937 -42.6939 -42.6939 -42.6905 -42.6905 -42.6865 -42.6865 -42.6833 -42.6833 -21.7897 -21.7897 -21.7232 -21.7232 -21.5521 -21.5521 -21.5303 -21.5303 -21.1043 -21.1043 -21.0659 -21.0659 -21.0539 -21.0539 -21.0468 -21.0468 -20.9641 -20.9641 -20.9406 -20.9406 -20.9065 -20.9065 -20.8866 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-1.0646 -1.0646 -0.8787 -0.8787 -0.8656 -0.8656 -0.8019 -0.8019 -0.7828 -0.7828 -0.7786 -0.7786 -0.7617 -0.7617 2.0465 2.0465 2.0556 2.0556 2.1253 2.1253 2.1752 2.1752 2.2694 2.2694 2.2838 2.2838 2.3160 2.3160 2.3313 2.3313 2.4116 2.4116 2.4376 2.4376 2.4737 2.4737 2.4880 2.4880 4.3929 4.3929 4.4045 4.4045 4.8183 4.8183 4.8504 4.8504 5.3261 5.3261 5.3929 5.3929 5.4652 5.4652 5.4714 5.4714 9.7669 9.7669 10.7948 10.7948 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 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0.0000 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 0.2441 0.2349 ( 26542 PWs) bands (ev): -71.7880 -71.7880 -71.7874 -71.7874 -71.7865 -71.7865 -71.7862 -71.7862 -43.9512 -43.9512 -43.9511 -43.9511 -43.9490 -43.9490 -43.9489 -43.9489 -43.0005 -43.0005 -42.9976 -42.9976 -42.9968 -42.9968 -42.9937 -42.9937 -42.6939 -42.6939 -42.6906 -42.6906 -42.6865 -42.6865 -42.6833 -42.6833 -21.7724 -21.7724 -21.7326 -21.7326 -21.5583 -21.5583 -21.5339 -21.5339 -21.0970 -21.0970 -21.0741 -21.0741 -21.0562 -21.0562 -21.0456 -21.0456 -20.9590 -20.9590 -20.9394 -20.9394 -20.9278 -20.9278 -20.9015 -20.9015 -20.8727 -20.8727 -20.8665 -20.8665 -20.8471 -20.8471 -20.8422 -20.8422 -20.6171 -20.6171 -20.6129 -20.6129 -20.5727 -20.5727 -20.5557 -20.5557 -4.9837 -4.9837 -4.9440 -4.9440 -4.9160 -4.9160 -4.8822 -4.8822 -4.7206 -4.7206 -4.7012 -4.7012 -4.5641 -4.5641 -4.5326 -4.5326 -4.4033 -4.4033 -4.3196 -4.3196 -4.2670 -4.2670 -4.1643 -4.1643 -4.0373 -4.0373 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5.3858 5.4519 5.4519 5.4584 5.4584 10.0944 10.0944 10.8848 10.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9964 0.9964 0.1015 0.1015 0.0096 0.0096 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 26590 PWs) bands (ev): -71.7879 -71.7879 -71.7879 -71.7879 -71.7874 -71.7874 -71.7874 -71.7874 -43.9502 -43.9502 -43.9502 -43.9502 -43.9500 -43.9500 -43.9500 -43.9500 -42.9995 -42.9995 -42.9995 -42.9995 -42.9951 -42.9951 -42.9951 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2441 0.0000 ( 26522 PWs) bands (ev): -71.7869 -71.7869 -71.7869 -71.7869 -71.7865 -71.7865 -71.7865 -71.7865 -43.9501 -43.9501 -43.9501 -43.9501 -43.9498 -43.9498 -43.9498 -43.9498 -42.9993 -42.9993 -42.9993 -42.9993 -42.9949 -42.9949 -42.9949 -42.9949 -42.6909 -42.6909 -42.6909 -42.6909 -42.6862 -42.6862 -42.6862 -42.6862 -21.6623 -21.6623 -21.6623 -21.6623 -21.6346 -21.6346 -21.6346 -21.6346 -21.0677 -21.0677 -21.0677 -21.0677 -21.0536 -21.0536 -21.0536 -21.0536 -20.9330 -20.9330 -20.9330 -20.9330 -20.9172 -20.9172 -20.9172 -20.9172 -20.8826 -20.8826 -20.8825 -20.8825 -20.8715 -20.8715 -20.8715 -20.8715 -20.5940 -20.5940 -20.5940 -20.5940 -20.5802 -20.5802 -20.5802 -20.5802 -4.9749 -4.9749 -4.9749 -4.9749 -4.8696 -4.8696 -4.8696 -4.8696 -4.6538 -4.6538 -4.6538 -4.6538 -4.6395 -4.6395 -4.6395 -4.6395 -4.2708 -4.2708 -4.2708 -4.2708 -4.2567 -4.2567 -4.2567 -4.2567 -3.9368 -3.9368 -3.9368 -3.9368 -3.8198 -3.8198 -3.8198 -3.8198 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10.8543 10.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 0.3514 0.3514 0.3435 0.3435 0.0275 0.0275 0.0245 0.0245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441-0.2349 ( 26551 PWs) bands (ev): -71.7880 -71.7880 -71.7874 -71.7874 -71.7872 -71.7872 -71.7864 -71.7864 -43.9517 -43.9517 -43.9514 -43.9514 -43.9486 -43.9486 -43.9485 -43.9485 -42.9998 -42.9998 -42.9997 -42.9997 -42.9946 -42.9946 -42.9945 -42.9945 -42.6938 -42.6938 -42.6937 -42.6937 -42.6835 -42.6835 -42.6834 -42.6834 -21.8207 -21.8207 -21.7729 -21.7729 -21.5287 -21.5287 -21.4837 -21.4837 -21.1150 -21.1150 -21.0826 -21.0826 -21.0576 -21.0576 -21.0442 -21.0442 -20.9645 -20.9645 -20.9316 -20.9316 -20.9091 -20.9091 -20.8835 -20.8835 -20.8731 -20.8731 -20.8593 -20.8593 -20.8446 -20.8446 -20.8369 -20.8369 -20.6239 -20.6239 -20.6217 -20.6217 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1.9387 1.9387 1.9439 1.9439 2.1664 2.1664 2.2047 2.2047 2.2751 2.2751 2.2957 2.2957 2.3110 2.3110 2.3311 2.3311 2.3673 2.3673 2.3866 2.3866 2.4904 2.4904 2.5071 2.5071 4.3990 4.3990 4.4209 4.4209 4.9098 4.9098 4.9659 4.9659 5.3802 5.3802 5.3860 5.3860 5.4114 5.4114 5.4255 5.4255 9.7163 9.7163 10.5764 10.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0767 0.0767 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441-0.2349 ( 26542 PWs) bands (ev): -71.7881 -71.7881 -71.7872 -71.7872 -71.7868 -71.7868 -71.7861 -71.7861 -43.9512 -43.9512 -43.9511 -43.9511 -43.9490 -43.9490 -43.9489 -43.9489 -43.0005 -43.0005 -42.9976 -42.9976 -42.9968 -42.9968 -42.9937 -42.9937 -42.6939 -42.6939 -42.6906 -42.6906 -42.6865 -42.6865 -42.6833 -42.6833 -21.7724 -21.7724 -21.7326 -21.7326 -21.5583 -21.5583 -21.5339 -21.5339 -21.0970 -21.0970 -21.0741 -21.0741 -21.0562 -21.0562 -21.0456 -21.0456 -20.9591 -20.9591 -20.9394 -20.9394 -20.9278 -20.9278 -20.9016 -20.9016 -20.8727 -20.8727 -20.8665 -20.8665 -20.8471 -20.8471 -20.8422 -20.8422 -20.6171 -20.6171 -20.6129 -20.6129 -20.5727 -20.5727 -20.5557 -20.5557 -4.9837 -4.9837 -4.9440 -4.9440 -4.9160 -4.9160 -4.8822 -4.8822 -4.7206 -4.7206 -4.7012 -4.7012 -4.5641 -4.5641 -4.5326 -4.5326 -4.4033 -4.4033 -4.3195 -4.3195 -4.2670 -4.2670 -4.1642 -4.1642 -4.0373 -4.0373 -3.9931 -3.9931 -3.8421 -3.8421 -3.8181 -3.8181 -3.7236 -3.7236 -3.6431 -3.6431 -3.5576 -3.5576 -3.5441 -3.5441 -3.3094 -3.3094 -3.2512 -3.2512 -3.2366 -3.2366 -3.1526 -3.1526 -3.0225 -3.0225 -2.9269 -2.9269 -2.9050 -2.9050 -2.8131 -2.8131 -2.7529 -2.7529 -2.7036 -2.7036 -2.6058 -2.6058 -2.5716 -2.5716 -2.5180 -2.5180 -2.4517 -2.4517 -2.2670 -2.2670 -2.1890 -2.1890 -1.8451 -1.8451 -1.7666 -1.7666 -1.7120 -1.7120 -1.6575 -1.6575 -1.5966 -1.5966 -1.5727 -1.5727 -1.5543 -1.5543 -1.5042 -1.5042 -1.4794 -1.4794 -1.4478 -1.4478 -1.3767 -1.3767 -1.3537 -1.3537 -1.3110 -1.3110 -1.2715 -1.2715 -1.2654 -1.2654 -1.2454 -1.2454 -1.1304 -1.1304 -1.0860 -1.0860 -0.8753 -0.8753 -0.8587 -0.8587 -0.8347 -0.8347 -0.7847 -0.7847 -0.7661 -0.7661 -0.7500 -0.7500 2.0463 2.0463 2.0560 2.0560 2.1622 2.1622 2.1957 2.1957 2.2509 2.2509 2.2581 2.2581 2.3177 2.3177 2.3362 2.3362 2.3945 2.3945 2.4078 2.4078 2.4773 2.4773 2.4956 2.4956 4.3918 4.3918 4.4100 4.4100 4.8292 4.8292 4.8461 4.8461 5.3457 5.3457 5.3858 5.3858 5.4519 5.4519 5.4584 5.4584 10.0944 10.0944 10.8848 10.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9964 0.9964 0.1014 0.1014 0.0096 0.0096 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441-0.2349 ( 26562 PWs) bands (ev): -71.7875 -71.7875 -71.7875 -71.7875 -71.7871 -71.7871 -71.7871 -71.7871 -43.9502 -43.9502 -43.9502 -43.9502 -43.9499 -43.9499 -43.9499 -43.9499 -42.9994 -42.9994 -42.9994 -42.9994 -42.9951 -42.9951 -42.9951 -42.9951 -42.6909 -42.6909 -42.6909 -42.6909 -42.6863 -42.6863 -42.6863 -42.6863 -21.6547 -21.6547 -21.6547 -21.6547 -21.6397 -21.6397 -21.6397 -21.6397 -21.0649 -21.0649 -21.0634 -21.0634 -21.0563 -21.0563 -21.0551 -21.0551 -20.9506 -20.9506 -20.9494 -20.9494 -20.9320 -20.9320 -20.9317 -20.9317 -20.8726 -20.8726 -20.8721 -20.8721 -20.8567 -20.8567 -20.8566 -20.8566 -20.5911 -20.5911 -20.5909 -20.5909 -20.5806 -20.5806 -20.5804 -20.5804 -4.9450 -4.9450 -4.9446 -4.9446 -4.8901 -4.8901 -4.8900 -4.8900 -4.6669 -4.6669 -4.6666 -4.6666 -4.6486 -4.6486 -4.6478 -4.6478 -4.2612 -4.2612 -4.2603 -4.2603 -4.1934 -4.1934 -4.1928 -4.1928 -3.9608 -3.9608 -3.9599 -3.9599 -3.8797 -3.8797 -3.8779 -3.8779 -3.5189 -3.5189 -3.5182 -3.5182 -3.4692 -3.4692 -3.4689 -3.4689 -3.3429 -3.3429 -3.3405 -3.3405 -3.3170 -3.3170 -3.3151 -3.3151 -2.8821 -2.8821 -2.8814 -2.8814 -2.8199 -2.8199 -2.8193 -2.8193 -2.7238 -2.7238 -2.7230 -2.7230 -2.6538 -2.6538 -2.6531 -2.6531 -2.4946 -2.4946 -2.4929 -2.4929 -2.3706 -2.3706 -2.3688 -2.3688 -1.7464 -1.7464 -1.7365 -1.7365 -1.7009 -1.7009 -1.6961 -1.6961 -1.5970 -1.5970 -1.5884 -1.5884 -1.5531 -1.5531 -1.5483 -1.5483 -1.4720 -1.4720 -1.4690 -1.4690 -1.3874 -1.3874 -1.3829 -1.3829 -1.3551 -1.3551 -1.3546 -1.3546 -1.3138 -1.3138 -1.3126 -1.3126 -1.0150 -1.0150 -1.0148 -1.0148 -0.9912 -0.9912 -0.9895 -0.9895 -0.8159 -0.8159 -0.8128 -0.8128 -0.8084 -0.8084 -0.8067 -0.8067 2.1409 2.1409 2.1414 2.1414 2.1811 2.1811 2.1827 2.1827 2.2673 2.2673 2.2688 2.2688 2.2935 2.2935 2.2935 2.2935 2.4337 2.4337 2.4380 2.4380 2.4555 2.4555 2.4593 2.4593 4.5422 4.5422 4.5423 4.5423 4.5489 4.5489 4.5491 4.5491 5.4229 5.4229 5.4229 5.4229 5.4490 5.4490 5.4490 5.4490 11.1059 11.1059 11.1062 11.1062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3514 0.3514 0.3435 0.3435 0.0275 0.0275 0.0245 0.0245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.1326 ev ! total energy = -1660.07402955 Ry Harris-Foulkes estimate = -1660.07402955 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1298.72647804 Ry hartree contribution = 719.99884612 Ry xc contribution = -268.92559767 Ry ewald contribution = -812.41925551 Ry smearing contrib. (-TS) = -0.00154445 Ry convergence has been achieved in 21 iterations Writing output data file CrF5.save init_run : 15.45s CPU 10.69s WALL ( 1 calls) electrons : 847.96s CPU 615.42s WALL ( 1 calls) Called by init_run: wfcinit : 14.42s CPU 10.08s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 645.02s CPU 509.74s WALL ( 21 calls) sum_band : 196.65s CPU 102.30s WALL ( 21 calls) v_of_rho : 0.49s CPU 0.25s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.45s CPU 0.23s WALL ( 22 calls) newd : 5.16s CPU 2.76s WALL ( 22 calls) mix_rho : 0.63s CPU 0.32s WALL ( 21 calls) Called by c_bands: init_us_2 : 4.25s CPU 2.22s WALL ( 645 calls) cegterg : 605.67s CPU 488.89s WALL ( 315 calls) Called by sum_band: sum_band:bec : 3.62s CPU 1.82s WALL ( 315 calls) addusdens : 1.79s CPU 1.45s WALL ( 21 calls) Called by *egterg: h_psi : 411.83s CPU 303.73s WALL ( 817 calls) s_psi : 30.97s CPU 30.90s WALL ( 817 calls) g_psi : 1.26s CPU 1.35s WALL ( 487 calls) cdiaghg : 52.96s CPU 53.69s WALL ( 802 calls) cegterg:over : 33.46s CPU 33.41s WALL ( 487 calls) cegterg:upda : 25.84s CPU 25.88s WALL ( 487 calls) cegterg:last : 14.92s CPU 14.96s WALL ( 315 calls) cdiaghg:chol : 3.40s CPU 3.53s WALL ( 802 calls) cdiaghg:inve : 2.62s CPU 2.64s WALL ( 802 calls) cdiaghg:para : 5.02s CPU 5.12s WALL ( 1604 calls) Called by h_psi: h_psi:vloc : 337.44s CPU 230.49s WALL ( 817 calls) h_psi:vnl : 69.70s CPU 69.85s WALL ( 817 calls) add_vuspsi : 32.91s CPU 32.93s WALL ( 817 calls) General routines calbec : 85.30s CPU 61.60s WALL ( 1132 calls) fft : 0.90s CPU 0.46s WALL ( 414 calls) fftw : 445.98s CPU 281.65s WALL ( 791376 calls) Parallel routines fft_scatter : 137.43s CPU 100.23s WALL ( 791790 calls) PWSCF : 14m36.46s CPU 10m59.95s WALL This run was terminated on: 0:42:35 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=