Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25: 9 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 180 129 34 12502 7615 1038 Max 181 130 35 12506 7640 1043 Sum 6483 4667 1239 450151 274695 37443 bravais-lattice index = 14 lattice parameter (alat) = 14.9118 a.u. unit-cell volume = 5748.5676 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 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)= 14.911828 celldm(2)= 1.316690 celldm(3)= 1.316690 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 1.316690 0.000000 ) a(3) = ( 0.000000 0.000000 1.316690 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.759480 -0.000000 ) b(3) = ( 0.000000 0.000000 0.759480 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) In 13.00 114.81800 In( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6583449 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6583449 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6583449 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6583449 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 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 = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6583449 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6583449 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6583449 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6583449 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2531601), wk = 0.0740741 k( 3) = ( 0.0000000 0.2531601 0.2531601), wk = 0.1481481 k( 4) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 0.2531601), wk = 0.1481481 k( 6) = ( 0.3333333 0.2531601 0.2531601), wk = 0.2962963 k( 7) = ( 0.0000000 0.2531601 -0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.2531601 0.0000000), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 4) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.1481481 Dense grid: 450151 G-vectors FFT dimensions: ( 80, 108, 108) Smooth grid: 274695 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.02 Mb ( 1918, 240) NL pseudopotentials 7.26 Mb ( 959, 496) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.10 Mb ( 12506) G-vector shells 0.04 Mb ( 5525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 28.10 Mb ( 1918, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 3.63 Mb ( 496, 2, 240) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 199.91256, renormalised to 200.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 6.1 total cpu time spent up to now is 69.6 secs total energy = -1274.80539613 Ry Harris-Foulkes estimate = -1275.26983163 Ry estimated scf accuracy < 0.68946742 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.8 total cpu time spent up to now is 102.4 secs total energy = -1274.92195487 Ry Harris-Foulkes estimate = -1275.21103319 Ry estimated scf accuracy < 0.53332885 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 2.1 total cpu time spent up to now is 129.3 secs total energy = -1275.05680838 Ry Harris-Foulkes estimate = -1275.07062364 Ry estimated scf accuracy < 0.03102572 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 6.2 total cpu time spent up to now is 163.0 secs total energy = -1275.06410051 Ry Harris-Foulkes estimate = -1275.06444681 Ry estimated scf accuracy < 0.00157823 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 7.9 total cpu time spent up to now is 204.4 secs total energy = -1275.06444035 Ry Harris-Foulkes estimate = -1275.06449099 Ry estimated scf accuracy < 0.00012482 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 229.8 secs total energy = -1275.06447938 Ry Harris-Foulkes estimate = -1275.06447872 Ry estimated scf accuracy < 0.00000962 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 255.5 secs total energy = -1275.06448217 Ry Harris-Foulkes estimate = -1275.06448187 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.8 total cpu time spent up to now is 285.4 secs total energy = -1275.06448233 Ry Harris-Foulkes estimate = -1275.06448230 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 311.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34357 PWs) bands (ev): -26.6287 -26.6287 -26.6286 -26.6286 -26.6284 -26.6284 -26.6283 -26.6283 -12.6182 -12.6182 -12.6160 -12.6160 -12.6150 -12.6150 -12.6004 -12.6004 -12.5636 -12.5636 -12.5563 -12.5563 -12.5481 -12.5481 -12.5470 -12.5470 -12.2149 -12.2149 -12.2103 -12.2103 -12.1794 -12.1794 -12.1790 -12.1790 -11.9609 -11.9609 -11.8380 -11.8380 -11.8037 -11.8037 -11.7938 -11.7938 -11.6563 -11.6563 -11.6469 -11.6469 -11.6347 -11.6347 -11.6335 -11.6335 -11.6253 -11.6253 -11.6088 -11.6088 -11.6015 -11.6015 -11.5970 -11.5970 -10.9722 -10.9722 -10.9295 -10.9295 -10.9096 -10.9096 -10.9070 -10.9070 -10.8480 -10.8480 -10.8476 -10.8476 -10.8221 -10.8221 -10.8104 -10.8104 -10.7348 -10.7348 -10.7337 -10.7337 -10.6889 -10.6889 -10.6840 -10.6840 -10.2848 -10.2848 -10.2843 -10.2843 -10.2531 -10.2531 -10.2365 -10.2365 -10.0437 -10.0437 -10.0385 -10.0385 -10.0151 -10.0151 -10.0050 -10.0050 -10.0000 -10.0000 -9.9899 -9.9899 -9.9775 -9.9775 -9.9655 -9.9655 -3.1864 -3.1864 -3.1568 -3.1568 -2.9493 -2.9493 -2.9041 -2.9041 -0.9917 -0.9917 -0.9627 -0.9627 -0.8619 -0.8619 -0.8174 -0.8174 -0.7149 -0.7149 -0.6812 -0.6812 -0.6157 -0.6157 -0.5744 -0.5744 -0.4671 -0.4671 -0.4452 -0.4452 -0.3019 -0.3019 -0.1838 -0.1838 0.0673 0.0673 0.1004 0.1004 0.1737 0.1737 0.2074 0.2074 0.3287 0.3287 0.3437 0.3437 0.3939 0.3939 0.4647 0.4647 0.5508 0.5508 0.6513 0.6513 0.6833 0.6833 0.7131 0.7131 0.7370 0.7370 0.7505 0.7505 0.7839 0.7839 0.8017 0.8017 0.8661 0.8661 0.8885 0.8885 0.9558 0.9558 0.9637 0.9637 0.9928 0.9928 1.0299 1.0299 1.1128 1.1128 1.1600 1.1600 1.2180 1.2180 1.2833 1.2833 1.2898 1.2898 1.2957 1.2957 1.3582 1.3582 1.4348 1.4348 1.4957 1.4957 1.5753 1.5753 4.4463 4.4463 4.7933 4.7933 5.5567 5.5567 5.5633 5.5633 7.2505 7.2505 7.3924 7.3924 7.4435 7.4435 7.6345 7.6345 7.7861 7.7861 7.7893 7.7893 7.8206 7.8206 7.9055 7.9055 8.0095 8.0095 8.2320 8.2320 8.2391 8.2391 8.2904 8.2904 8.4383 8.4383 8.7338 8.7338 8.8693 8.8694 8.9268 8.9268 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2532 ( 34320 PWs) bands (ev): -26.6287 -26.6287 -26.6286 -26.6286 -26.6284 -26.6284 -26.6283 -26.6283 -12.6195 -12.6195 -12.6172 -12.6172 -12.6097 -12.6097 -12.6026 -12.6026 -12.5622 -12.5622 -12.5561 -12.5561 -12.5513 -12.5513 -12.5467 -12.5467 -12.2128 -12.2128 -12.2013 -12.2013 -12.1916 -12.1916 -12.1813 -12.1813 -11.9273 -11.9273 -11.8609 -11.8609 -11.8104 -11.8104 -11.8005 -11.8005 -11.6512 -11.6512 -11.6432 -11.6432 -11.6397 -11.6397 -11.6319 -11.6319 -11.6208 -11.6208 -11.6126 -11.6126 -11.6020 -11.6020 -11.5995 -11.5995 -10.9540 -10.9540 -10.9245 -10.9245 -10.9198 -10.9198 -10.8987 -10.8987 -10.8579 -10.8579 -10.8444 -10.8444 -10.8329 -10.8329 -10.8173 -10.8173 -10.7375 -10.7375 -10.7139 -10.7139 -10.7021 -10.7021 -10.6808 -10.6808 -10.2865 -10.2865 -10.2729 -10.2729 -10.2559 -10.2559 -10.2416 -10.2416 -10.0404 -10.0404 -10.0295 -10.0295 -10.0181 -10.0181 -10.0034 -10.0034 -9.9988 -9.9988 -9.9896 -9.9896 -9.9874 -9.9874 -9.9696 -9.9696 -3.1398 -3.1398 -3.0940 -3.0940 -3.0231 -3.0231 -2.9674 -2.9674 -0.9392 -0.9392 -0.9277 -0.9277 -0.8743 -0.8743 -0.7984 -0.7984 -0.7365 -0.7365 -0.7291 -0.7291 -0.5906 -0.5906 -0.5131 -0.5131 -0.4960 -0.4960 -0.4110 -0.4110 -0.2721 -0.2721 -0.2176 -0.2176 0.0028 0.0028 0.1334 0.1334 0.1993 0.1993 0.2103 0.2103 0.3028 0.3028 0.3467 0.3467 0.4339 0.4339 0.5135 0.5135 0.5383 0.5383 0.6059 0.6059 0.6375 0.6375 0.6475 0.6475 0.6705 0.6705 0.7076 0.7076 0.7657 0.7657 0.8148 0.8148 0.8663 0.8663 0.9313 0.9313 0.9425 0.9425 0.9868 0.9868 1.0541 1.0541 1.0874 1.0874 1.0969 1.0969 1.1664 1.1664 1.2279 1.2279 1.2733 1.2733 1.3164 1.3164 1.3216 1.3216 1.3738 1.3738 1.3951 1.3951 1.4558 1.4558 1.4823 1.4823 4.7583 4.7583 4.9843 4.9843 5.3013 5.3013 5.3677 5.3677 7.3233 7.3233 7.4492 7.4492 7.5623 7.5623 7.6986 7.6986 7.7893 7.7893 7.7971 7.7971 7.8530 7.8530 7.9148 7.9148 8.0477 8.0477 8.0535 8.0535 8.2111 8.2111 8.3092 8.3092 8.3536 8.3536 8.5028 8.5028 8.5625 8.5625 8.9050 8.9050 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2532 0.2532 ( 34343 PWs) bands (ev): -26.6286 -26.6286 -26.6286 -26.6286 -26.6284 -26.6284 -26.6284 -26.6284 -12.6199 -12.6199 -12.6180 -12.6180 -12.6076 -12.6076 -12.6040 -12.6040 -12.5620 -12.5620 -12.5551 -12.5551 -12.5520 -12.5520 -12.5471 -12.5471 -12.2118 -12.2118 -12.1999 -12.1999 -12.1941 -12.1941 -12.1816 -12.1816 -11.9055 -11.9055 -11.8649 -11.8649 -11.8230 -11.8230 -11.8094 -11.8094 -11.6476 -11.6476 -11.6430 -11.6430 -11.6372 -11.6372 -11.6319 -11.6319 -11.6241 -11.6241 -11.6129 -11.6129 -11.6042 -11.6042 -11.5988 -11.5988 -10.9426 -10.9426 -10.9222 -10.9222 -10.9151 -10.9151 -10.8950 -10.8950 -10.8724 -10.8724 -10.8489 -10.8489 -10.8314 -10.8314 -10.8147 -10.8147 -10.7472 -10.7472 -10.7063 -10.7063 -10.7009 -10.7009 -10.6882 -10.6882 -10.2834 -10.2834 -10.2671 -10.2671 -10.2581 -10.2581 -10.2437 -10.2437 -10.0345 -10.0345 -10.0245 -10.0245 -10.0157 -10.0157 -10.0046 -10.0046 -10.0022 -10.0022 -9.9946 -9.9946 -9.9900 -9.9900 -9.9709 -9.9709 -3.1021 -3.1021 -3.0763 -3.0763 -3.0464 -3.0464 -3.0108 -3.0108 -0.8969 -0.8969 -0.8651 -0.8651 -0.8316 -0.8316 -0.7580 -0.7580 -0.7287 -0.7287 -0.7029 -0.7029 -0.6796 -0.6796 -0.6130 -0.6130 -0.4938 -0.4938 -0.4757 -0.4757 -0.2964 -0.2964 -0.2148 -0.2148 0.0317 0.0317 0.1194 0.1194 0.1800 0.1800 0.2474 0.2474 0.2697 0.2697 0.3841 0.3841 0.4161 0.4161 0.4668 0.4668 0.5387 0.5387 0.6196 0.6196 0.6398 0.6398 0.6842 0.6842 0.7131 0.7131 0.7589 0.7589 0.7934 0.7934 0.8076 0.8076 0.8389 0.8389 0.8700 0.8700 0.9396 0.9396 0.9862 0.9862 1.0400 1.0400 1.0524 1.0524 1.1239 1.1239 1.1495 1.1495 1.2480 1.2480 1.2777 1.2777 1.3088 1.3088 1.3399 1.3399 1.3779 1.3779 1.4253 1.4253 1.4421 1.4421 1.4895 1.4895 4.9145 4.9145 5.0401 5.0401 5.2050 5.2050 5.2090 5.2090 7.3391 7.3391 7.3982 7.3982 7.5762 7.5762 7.6242 7.6242 7.7977 7.7977 7.8483 7.8483 7.8892 7.8892 7.9199 7.9199 8.0339 8.0339 8.1097 8.1097 8.2216 8.2216 8.2680 8.2680 8.3334 8.3334 8.4660 8.4660 8.6844 8.6844 8.7631 8.7631 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 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 34314 PWs) bands (ev): -26.6287 -26.6287 -26.6286 -26.6286 -26.6284 -26.6284 -26.6283 -26.6283 -12.6144 -12.6144 -12.6140 -12.6140 -12.6120 -12.6120 -12.6042 -12.6042 -12.5646 -12.5646 -12.5555 -12.5555 -12.5536 -12.5536 -12.5496 -12.5496 -12.2168 -12.2168 -12.2009 -12.2009 -12.1949 -12.1949 -12.1841 -12.1841 -11.9281 -11.9281 -11.8512 -11.8512 -11.8051 -11.8051 -11.7834 -11.7834 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0.6821 0.7071 0.7071 0.7565 0.7565 0.8114 0.8114 0.8402 0.8402 0.8502 0.8502 0.9062 0.9062 0.9601 0.9601 1.0143 1.0143 1.0527 1.0527 1.0691 1.0691 1.1155 1.1155 1.1584 1.1584 1.2017 1.2017 1.2261 1.2261 1.2585 1.2585 1.2889 1.2889 1.3524 1.3524 1.3928 1.3928 1.4988 1.4988 4.9234 4.9234 5.1112 5.1112 5.4661 5.4661 5.4986 5.4986 7.4039 7.4039 7.5984 7.5984 7.6501 7.6501 7.7103 7.7103 7.7328 7.7328 7.7919 7.7919 7.8175 7.8175 7.9396 7.9396 7.9919 7.9919 8.1078 8.1078 8.2296 8.2296 8.3451 8.3451 8.3669 8.3669 8.5269 8.5269 8.7456 8.7456 8.9553 8.9554 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 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7.3693 7.3693 7.4962 7.4962 7.6105 7.6105 7.6656 7.6656 7.7371 7.7371 7.7608 7.7608 7.8145 7.8145 7.9181 7.9181 8.0134 8.0134 8.0989 8.0989 8.2334 8.2335 8.4449 8.4449 8.5182 8.5182 8.5384 8.5384 8.5628 8.5628 8.8861 8.8861 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 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-0.8172 -0.8172 -0.7656 -0.7656 -0.6988 -0.6988 -0.6295 -0.6295 -0.5972 -0.5972 -0.5236 -0.5236 -0.4710 -0.4710 -0.4257 -0.4257 -0.3743 -0.3743 -0.2815 -0.2815 0.0812 0.0812 0.1253 0.1253 0.2032 0.2032 0.2698 0.2698 0.3155 0.3155 0.3834 0.3834 0.4314 0.4314 0.4509 0.4509 0.5286 0.5286 0.5700 0.5700 0.6030 0.6030 0.6283 0.6283 0.6744 0.6744 0.7302 0.7302 0.7552 0.7552 0.7895 0.7895 0.8297 0.8297 0.8819 0.8819 0.9163 0.9163 0.9642 0.9642 1.0097 1.0097 1.0571 1.0571 1.1094 1.1094 1.1193 1.1193 1.1664 1.1664 1.1863 1.1863 1.2385 1.2385 1.2807 1.2807 1.3112 1.3112 1.3535 1.3535 1.4023 1.4023 1.4464 1.4464 5.0265 5.0265 5.0809 5.0809 5.5143 5.5143 5.5530 5.5530 7.4441 7.4441 7.4917 7.4917 7.5610 7.5610 7.6051 7.6051 7.6581 7.6581 7.7704 7.7704 7.8201 7.8201 7.9226 7.9226 7.9957 7.9957 8.1185 8.1185 8.2161 8.2161 8.3329 8.3329 8.5395 8.5395 8.5718 8.5718 8.7222 8.7222 8.8489 8.8489 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2532-0.0000 ( 34320 PWs) bands (ev): -26.6286 -26.6286 -26.6285 -26.6285 -26.6285 -26.6285 -26.6284 -26.6284 -12.6197 -12.6197 -12.6175 -12.6175 -12.6096 -12.6096 -12.6027 -12.6027 -12.5607 -12.5607 -12.5536 -12.5536 -12.5531 -12.5531 -12.5487 -12.5487 -12.2087 -12.2087 -12.2008 -12.2008 -12.1910 -12.1910 -12.1848 -12.1848 -11.9305 -11.9305 -11.8697 -11.8697 -11.8012 -11.8012 -11.7962 -11.7962 -11.6529 -11.6529 -11.6472 -11.6472 -11.6384 -11.6384 -11.6304 -11.6304 -11.6230 -11.6230 -11.6125 -11.6125 -11.6010 -11.6010 -11.5974 -11.5974 -10.9572 -10.9572 -10.9384 -10.9384 -10.9174 -10.9174 -10.8897 -10.8897 -10.8670 -10.8670 -10.8336 -10.8336 -10.8263 -10.8263 -10.8142 -10.8142 -10.7308 -10.7308 -10.7185 -10.7185 -10.7043 -10.7043 -10.6915 -10.6915 -10.2822 -10.2822 -10.2801 -10.2801 -10.2500 -10.2500 -10.2412 -10.2412 -10.0392 -10.0392 -10.0327 -10.0327 -10.0104 -10.0104 -10.0084 -10.0084 -10.0039 -10.0039 -9.9947 -9.9947 -9.9779 -9.9779 -9.9688 -9.9688 -3.1197 -3.1197 -3.1120 -3.1120 -3.0095 -3.0095 -2.9784 -2.9784 -0.9561 -0.9561 -0.9335 -0.9335 -0.8850 -0.8850 -0.8208 -0.8208 -0.7636 -0.7636 -0.7450 -0.7450 -0.6000 -0.6000 -0.5395 -0.5395 -0.4394 -0.4394 -0.4150 -0.4150 -0.2536 -0.2536 -0.1533 -0.1533 0.0241 0.0241 0.0656 0.0656 0.1837 0.1837 0.1941 0.1941 0.3328 0.3328 0.4137 0.4137 0.4413 0.4413 0.4887 0.4887 0.5524 0.5524 0.6126 0.6126 0.6299 0.6299 0.6730 0.6730 0.6871 0.6871 0.7353 0.7353 0.8081 0.8081 0.8414 0.8414 0.8790 0.8790 0.8975 0.8975 0.9280 0.9280 0.9680 0.9680 0.9927 0.9927 1.0522 1.0522 1.1262 1.1262 1.1749 1.1749 1.2211 1.2211 1.2429 1.2429 1.3055 1.3055 1.3245 1.3245 1.3807 1.3807 1.3966 1.3966 1.4308 1.4308 1.5078 1.5078 4.7655 4.7655 4.9727 4.9727 5.3098 5.3098 5.3571 5.3571 7.3157 7.3157 7.3548 7.3548 7.4584 7.4584 7.6359 7.6359 7.6884 7.6884 7.7356 7.7356 7.8482 7.8482 7.8908 7.8908 8.1295 8.1295 8.2008 8.2008 8.2491 8.2491 8.3106 8.3106 8.3817 8.3817 8.5887 8.5887 8.7755 8.7755 9.0685 9.0686 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.2532 0.0000 ( 34319 PWs) bands (ev): -26.6286 -26.6286 -26.6286 -26.6286 -26.6284 -26.6284 -26.6284 -26.6284 -12.6154 -12.6154 -12.6143 -12.6143 -12.6097 -12.6097 -12.6061 -12.6061 -12.5614 -12.5614 -12.5564 -12.5564 -12.5541 -12.5541 -12.5517 -12.5517 -12.2099 -12.2099 -12.2011 -12.2011 -12.1956 -12.1956 -12.1912 -12.1912 -11.8981 -11.8981 -11.8377 -11.8377 -11.8332 -11.8332 -11.7987 -11.7987 -11.6489 -11.6489 -11.6457 -11.6457 -11.6427 -11.6427 -11.6368 -11.6368 -11.6178 -11.6178 -11.6098 -11.6098 -11.6026 -11.6026 -11.5933 -11.5933 -10.9377 -10.9377 -10.9278 -10.9278 -10.9138 -10.9138 -10.9030 -10.9030 -10.8635 -10.8635 -10.8474 -10.8474 -10.8322 -10.8322 -10.8197 -10.8197 -10.7398 -10.7398 -10.7275 -10.7275 -10.7076 -10.7076 -10.6967 -10.6967 -10.2782 -10.2782 -10.2697 -10.2697 -10.2583 -10.2583 -10.2463 -10.2463 -10.0314 -10.0314 -10.0238 -10.0238 -10.0132 -10.0132 -10.0082 -10.0082 -10.0001 -10.0001 -9.9955 -9.9955 -9.9903 -9.9903 -9.9822 -9.9822 -3.0490 -3.0490 -3.0386 -3.0386 -2.9925 -2.9925 -2.9668 -2.9668 -0.9342 -0.9342 -0.8897 -0.8897 -0.8748 -0.8748 -0.8087 -0.8087 -0.6826 -0.6826 -0.6578 -0.6578 -0.6368 -0.6368 -0.5180 -0.5180 -0.4343 -0.4343 -0.4190 -0.4190 -0.3860 -0.3860 -0.3040 -0.3040 0.0398 0.0398 0.1134 0.1134 0.2116 0.2116 0.3198 0.3198 0.3515 0.3515 0.4116 0.4116 0.4863 0.4863 0.5164 0.5164 0.5568 0.5568 0.5897 0.5897 0.6064 0.6064 0.6320 0.6320 0.6529 0.6529 0.6887 0.6887 0.7632 0.7632 0.7852 0.7852 0.8380 0.8380 0.8827 0.8827 0.9121 0.9121 0.9568 0.9568 1.0055 1.0055 1.0451 1.0451 1.0910 1.0910 1.1185 1.1185 1.1659 1.1659 1.1993 1.1993 1.2329 1.2329 1.2450 1.2450 1.2739 1.2739 1.3321 1.3321 1.3818 1.3818 1.4491 1.4491 5.1065 5.1065 5.2175 5.2175 5.3911 5.3911 5.4049 5.4049 7.3900 7.3900 7.4507 7.4507 7.4863 7.4863 7.5873 7.5873 7.6564 7.6564 7.8119 7.8119 7.8631 7.8631 7.9955 7.9955 8.0989 8.0989 8.1840 8.1840 8.2721 8.2721 8.3115 8.3116 8.4365 8.4365 8.6673 8.6673 8.7283 8.7283 8.9252 8.9252 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3923 ev ! total energy = -1275.06448234 Ry Harris-Foulkes estimate = -1275.06448234 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -518.57310899 Ry hartree contribution = 342.77773833 Ry xc contribution = -369.39160331 Ry ewald contribution = -729.87750838 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KInBr4.save init_run : 14.02s CPU 10.11s WALL ( 1 calls) electrons : 392.22s CPU 298.61s WALL ( 1 calls) Called by init_run: wfcinit : 10.83s CPU 7.92s WALL ( 1 calls) potinit : 0.38s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 290.04s CPU 243.33s WALL ( 10 calls) sum_band : 89.82s CPU 47.64s WALL ( 10 calls) v_of_rho : 0.86s CPU 0.45s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.83s CPU 0.43s WALL ( 10 calls) newd : 11.10s CPU 6.98s WALL ( 10 calls) mix_rho : 1.06s CPU 0.63s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.78s CPU 0.90s WALL ( 168 calls) cegterg : 272.17s CPU 233.91s WALL ( 80 calls) Called by sum_band: sum_band:bec : 3.56s CPU 1.81s WALL ( 80 calls) addusdens : 9.15s CPU 6.04s WALL ( 10 calls) Called by *egterg: h_psi : 161.96s CPU 123.81s WALL ( 403 calls) s_psi : 18.05s CPU 17.98s WALL ( 403 calls) g_psi : 0.54s CPU 0.62s WALL ( 315 calls) cdiaghg : 44.88s CPU 45.43s WALL ( 387 calls) cegterg:over : 18.08s CPU 18.05s WALL ( 315 calls) cegterg:upda : 15.88s CPU 16.47s WALL ( 315 calls) cegterg:last : 6.25s CPU 6.25s WALL ( 80 calls) cdiaghg:chol : 3.10s CPU 3.10s WALL ( 387 calls) cdiaghg:inve : 2.20s CPU 2.29s WALL ( 387 calls) cdiaghg:para : 4.55s CPU 4.47s WALL ( 774 calls) Called by h_psi: h_psi:vloc : 126.52s CPU 88.64s WALL ( 403 calls) h_psi:vnl : 33.80s CPU 33.86s WALL ( 403 calls) add_vuspsi : 16.82s CPU 16.83s WALL ( 403 calls) General routines calbec : 35.59s CPU 26.53s WALL ( 483 calls) fft : 2.86s CPU 1.50s WALL ( 304 calls) ffts : 0.23s CPU 0.11s WALL ( 80 calls) fftw : 169.79s CPU 108.33s WALL ( 243852 calls) interpolate : 0.68s CPU 0.37s WALL ( 80 calls) Parallel routines fft_scatter : 48.15s CPU 36.68s WALL ( 244236 calls) PWSCF : 6m57.15s CPU 5m23.39s WALL This run was terminated on: 0:30:33 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=