Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:24 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 180 130 34 12594 7676 1044 Max 181 131 35 12601 7697 1051 Sum 6493 4683 1243 453465 276699 37699 bravais-lattice index = 14 lattice parameter (alat) = 15.0271 a.u. unit-cell volume = 5793.5136 (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)= 15.027101 celldm(2)= 1.302817 celldm(3)= 1.310488 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 1.302817 0.000000 ) a(3) = ( 0.000000 0.000000 1.310488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.767568 -0.000000 ) b(3) = ( 0.000000 0.000000 0.763075 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 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 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) K 9.00 39.09830 K( 1.00) Br 7.00 79.90400 Br( 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 ) ( 0.6514085 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6552440 ) 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 ) ( 0.6514085 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6552440 ) 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 ) ( 0.6514085 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6552440 ) 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 ) ( 0.6514085 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6552440 ) 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 0.2543582), wk = 0.0740741 k( 3) = ( 0.0000000 0.2558559 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2558559 0.2543582), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2543582), wk = 0.1481481 k( 7) = ( 0.3333333 0.2558559 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2558559 0.2543582), wk = 0.2962963 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 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 453465 G-vectors FFT dimensions: ( 80, 108, 108) Smooth grid: 276699 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.12 Mb ( 1944, 240) NL pseudopotentials 7.36 Mb ( 972, 496) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.10 Mb ( 12601) G-vector shells 0.05 Mb ( 6363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 28.48 Mb ( 1944, 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= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 199.91635, renormalised to 200.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 6.4 total cpu time spent up to now is 67.7 secs total energy = -1179.48696135 Ry Harris-Foulkes estimate = -1180.12101590 Ry estimated scf accuracy < 0.86272574 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 4.1 total cpu time spent up to now is 101.5 secs total energy = -1179.63779933 Ry Harris-Foulkes estimate = -1180.12631484 Ry estimated scf accuracy < 0.94574179 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 127.8 secs total energy = -1179.84201252 Ry Harris-Foulkes estimate = -1179.87403238 Ry estimated scf accuracy < 0.08135427 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 4.5 total cpu time spent up to now is 162.8 secs total energy = -1179.12050484 Ry Harris-Foulkes estimate = -1180.21219792 Ry estimated scf accuracy < 87.74852782 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 4.0 total cpu time spent up to now is 196.0 secs total energy = -1179.86772251 Ry Harris-Foulkes estimate = -1179.86718963 Ry estimated scf accuracy < 0.00933048 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 4.4 total cpu time spent up to now is 221.6 secs total energy = -1179.86842844 Ry Harris-Foulkes estimate = -1179.86842625 Ry estimated scf accuracy < 0.00454138 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 2.0 total cpu time spent up to now is 243.6 secs total energy = -1179.86848030 Ry Harris-Foulkes estimate = -1179.86850442 Ry estimated scf accuracy < 0.00285002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 264.6 secs total energy = -1179.86848276 Ry Harris-Foulkes estimate = -1179.86849231 Ry estimated scf accuracy < 0.00098113 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 285.8 secs total energy = -1179.86847927 Ry Harris-Foulkes estimate = -1179.86848506 Ry estimated scf accuracy < 0.00042132 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 306.7 secs total energy = -1179.86847910 Ry Harris-Foulkes estimate = -1179.86848070 Ry estimated scf accuracy < 0.00012694 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 327.6 secs total energy = -1179.86847916 Ry Harris-Foulkes estimate = -1179.86847953 Ry estimated scf accuracy < 0.00003962 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 348.6 secs total energy = -1179.86847893 Ry Harris-Foulkes estimate = -1179.86847926 Ry estimated scf accuracy < 0.00001833 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 369.7 secs total energy = -1179.86847889 Ry Harris-Foulkes estimate = -1179.86847902 Ry estimated scf accuracy < 0.00000406 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 391.8 secs total energy = -1179.86847896 Ry Harris-Foulkes estimate = -1179.86847896 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-12, avg # of iterations = 2.4 total cpu time spent up to now is 414.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34589 PWs) bands (ev): -26.4358 -26.4358 -26.4357 -26.4357 -26.4354 -26.4354 -26.4354 -26.4354 -11.8788 -11.8788 -11.7676 -11.7676 -11.7217 -11.7217 -11.7150 -11.7150 -11.7092 -11.7092 -11.6899 -11.6899 -11.6872 -11.6872 -11.6808 -11.6808 -11.6240 -11.6240 -11.6165 -11.6165 -11.6025 -11.6025 -11.5912 -11.5912 -11.5821 -11.5821 -11.5396 -11.5396 -11.5225 -11.5225 -11.5103 -11.5103 -10.1102 -10.1102 -10.1053 -10.1053 -10.0929 -10.0929 -10.0864 -10.0864 -9.8562 -9.8562 -9.8546 -9.8546 -9.8441 -9.8441 -9.8410 -9.8410 -9.8350 -9.8350 -9.8281 -9.8281 -9.8149 -9.8149 -9.8140 -9.8140 -9.4875 -9.4875 -9.4794 -9.4794 -9.4718 -9.4718 -9.4653 -9.4653 -9.4586 -9.4586 -9.4585 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7.1459 7.3741 7.3741 7.4215 7.4215 7.5528 7.5528 7.6151 7.6151 7.9226 7.9226 8.0495 8.0495 8.1326 8.1326 8.1696 8.1696 8.4349 8.4349 8.4468 8.4468 8.5063 8.5063 8.6389 8.6389 9.0179 9.0179 9.1427 9.1431 9.1858 9.1859 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 0.2544 ( 34578 PWs) bands (ev): -26.4358 -26.4358 -26.4357 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-0.4823 -0.4823 -0.3565 -0.3565 -0.3244 -0.3244 -0.2644 -0.2644 -0.1948 -0.1948 -0.0254 -0.0254 0.0233 0.0233 0.2217 0.2217 0.3866 0.3866 0.4130 0.4130 0.4538 0.4538 0.5180 0.5180 0.5871 0.5871 0.6881 0.6881 0.7106 0.7106 0.7555 0.7555 0.7856 0.7856 0.7921 0.7921 0.8353 0.8353 0.8775 0.8775 0.9339 0.9339 0.9781 0.9781 1.0493 1.0493 1.0742 1.0742 1.0946 1.0946 1.1113 1.1113 1.1413 1.1413 1.2249 1.2249 1.2697 1.2697 1.2803 1.2803 1.3101 1.3101 1.3656 1.3656 1.4417 1.4417 1.4729 1.4729 1.4885 1.4885 1.5216 1.5216 1.5390 1.5390 1.6022 1.6022 1.6568 1.6568 4.0063 4.0063 4.1135 4.1135 4.4491 4.4491 4.4623 4.4623 7.2328 7.2328 7.3446 7.3446 7.5065 7.5065 7.5690 7.5690 7.6874 7.6874 7.9042 7.9042 8.0682 8.0682 8.1861 8.1861 8.3096 8.3096 8.3583 8.3583 8.3941 8.3941 8.5678 8.5678 8.6120 8.6120 8.7007 8.7007 8.7816 8.7816 9.1342 9.1342 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 0.2559-0.0000 ( 34582 PWs) bands (ev): -26.4357 -26.4357 -26.4356 -26.4356 -26.4355 -26.4355 -26.4354 -26.4354 -11.8556 -11.8556 -11.7965 -11.7965 -11.7455 -11.7455 -11.7260 -11.7260 -11.7083 -11.7083 -11.7009 -11.7009 -11.6586 -11.6586 -11.6448 -11.6448 -11.6288 -11.6288 -11.6211 -11.6211 -11.6109 -11.6109 -11.5882 -11.5882 -11.5686 -11.5686 -11.5380 -11.5380 -11.5311 -11.5311 -11.5166 -11.5166 -10.1086 -10.1086 -10.1061 -10.1061 -10.0912 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1.1508 1.1556 1.1556 1.2059 1.2059 1.3251 1.3251 1.3448 1.3448 1.3819 1.3819 1.4027 1.4027 1.4370 1.4370 1.4837 1.4837 1.5341 1.5341 1.5416 1.5416 1.5976 1.5976 1.6938 1.6938 4.0105 4.0105 4.1075 4.1075 4.4395 4.4395 4.4697 4.4697 7.1920 7.1920 7.2788 7.2788 7.4465 7.4465 7.5761 7.5761 7.7134 7.7134 7.8822 7.8822 8.0073 8.0073 8.1198 8.1198 8.1868 8.1868 8.4040 8.4040 8.4220 8.4220 8.6422 8.6422 8.6884 8.6884 8.7325 8.7325 9.0281 9.0281 9.2251 9.2251 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 0.2559 0.2544 ( 34600 PWs) bands (ev): -26.4357 -26.4357 -26.4356 -26.4356 -26.4355 -26.4355 -26.4355 -26.4355 -11.8380 -11.8380 -11.7976 -11.7976 -11.7731 -11.7731 -11.7466 -11.7466 -11.6965 -11.6965 -11.6926 -11.6926 -11.6489 -11.6489 -11.6419 -11.6419 -11.6302 -11.6302 -11.6161 -11.6161 -11.6085 -11.6085 -11.5910 -11.5910 -11.5711 -11.5711 -11.5452 -11.5452 -11.5248 -11.5248 -11.5173 -11.5173 -10.1095 -10.1095 -10.1004 -10.1004 -10.0961 -10.0961 -10.0875 -10.0875 -9.8525 -9.8525 -9.8447 -9.8447 -9.8421 -9.8421 -9.8379 -9.8379 -9.8345 -9.8345 -9.8307 -9.8307 -9.8258 -9.8258 -9.8215 -9.8215 -9.4793 -9.4793 -9.4741 -9.4741 -9.4724 -9.4724 -9.4685 -9.4685 -9.4596 -9.4596 -9.4586 -9.4586 -9.4535 -9.4535 -9.4505 -9.4505 -7.4682 -7.4682 -7.4643 -7.4643 -7.4611 -7.4611 -7.4570 -7.4570 -7.4455 -7.4455 -7.4433 -7.4433 -7.4380 -7.4380 -7.4342 -7.4342 -7.4268 -7.4268 -7.4211 -7.4211 -7.4179 -7.4179 -7.4133 -7.4133 -3.6601 -3.6601 -3.6224 -3.6224 -3.6151 -3.6151 -3.5730 -3.5730 -0.6958 -0.6958 -0.6651 -0.6651 -0.6280 -0.6280 -0.5564 -0.5564 -0.4961 -0.4961 -0.4850 -0.4850 -0.4210 -0.4210 -0.4055 -0.4055 -0.2876 -0.2876 -0.2514 -0.2514 -0.0297 -0.0297 0.0352 0.0352 0.2184 0.2184 0.3536 0.3536 0.4151 0.4151 0.4746 0.4746 0.4962 0.4962 0.6015 0.6015 0.6468 0.6468 0.6942 0.6942 0.7477 0.7477 0.7848 0.7848 0.8151 0.8151 0.8592 0.8592 0.9041 0.9041 0.9395 0.9395 0.9762 0.9762 1.0136 1.0136 1.0682 1.0682 1.0995 1.0995 1.1376 1.1376 1.1667 1.1667 1.2055 1.2055 1.2482 1.2482 1.2995 1.2995 1.3187 1.3187 1.3976 1.3976 1.4204 1.4204 1.4719 1.4719 1.4819 1.4819 1.5340 1.5340 1.5684 1.5684 1.6037 1.6037 1.6728 1.6728 4.1184 4.1184 4.1774 4.1774 4.3330 4.3330 4.3583 4.3583 7.2191 7.2191 7.3507 7.3507 7.4801 7.4801 7.5337 7.5337 7.8147 7.8147 7.9672 7.9672 8.0947 8.0947 8.1514 8.1514 8.1877 8.1877 8.3260 8.3260 8.3976 8.3976 8.5217 8.5217 8.6303 8.6303 8.7271 8.7271 8.9175 8.9176 8.9691 8.9692 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 = 0.3333-0.0000-0.0000 ( 34600 PWs) bands (ev): -26.4358 -26.4358 -26.4357 -26.4357 -26.4354 -26.4354 -26.4354 -26.4354 -11.8518 -11.8518 -11.7819 -11.7819 -11.7427 -11.7427 -11.7070 -11.7070 -11.6992 -11.6992 -11.6867 -11.6867 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0.5094 0.5094 0.5773 0.5773 0.6207 0.6207 0.6329 0.6329 0.7289 0.7289 0.7514 0.7514 0.7792 0.7792 0.7800 0.7800 0.8025 0.8025 0.8835 0.8835 0.9020 0.9020 0.9211 0.9211 0.9369 0.9369 1.0253 1.0253 1.0609 1.0609 1.0750 1.0750 1.1275 1.1275 1.1608 1.1608 1.2051 1.2051 1.2444 1.2444 1.2671 1.2671 1.3124 1.3124 1.3524 1.3524 1.3875 1.3875 1.4257 1.4257 1.4805 1.4805 1.5164 1.5164 1.5389 1.5389 1.7044 1.7044 4.1642 4.1642 4.2644 4.2644 4.5968 4.5968 4.6177 4.6177 7.2857 7.2857 7.4263 7.4263 7.5259 7.5259 7.7293 7.7293 7.7558 7.7558 7.9832 7.9832 8.0402 8.0402 8.1397 8.1397 8.2911 8.2911 8.3952 8.3952 8.4681 8.4681 8.5902 8.5902 8.7064 8.7064 8.9085 8.9085 8.9186 8.9186 9.1426 9.1426 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 = 0.3333-0.0000 0.2544 ( 34576 PWs) bands (ev): -26.4358 -26.4358 -26.4357 -26.4357 -26.4354 -26.4354 -26.4354 -26.4354 -11.8402 -11.8402 -11.8087 -11.8087 -11.7304 -11.7304 -11.7133 -11.7133 -11.6928 -11.6928 -11.6828 -11.6828 -11.6676 -11.6676 -11.6560 -11.6560 -11.6480 -11.6480 -11.6324 -11.6324 -11.6025 -11.6025 -11.5900 -11.5900 -11.5650 -11.5650 -11.5562 -11.5562 -11.5288 -11.5288 -11.5222 -11.5222 -10.1062 -10.1062 -10.1029 -10.1029 -10.0954 -10.0954 -10.0908 -10.0908 -9.8534 -9.8534 -9.8515 -9.8515 -9.8474 -9.8474 -9.8466 -9.8466 -9.8319 -9.8319 -9.8287 -9.8287 -9.8203 -9.8203 -9.8143 -9.8143 -9.4910 -9.4910 -9.4835 -9.4835 -9.4697 -9.4697 -9.4665 -9.4665 -9.4613 -9.4613 -9.4560 -9.4560 -9.4514 -9.4514 -9.4464 -9.4464 -7.4688 -7.4688 -7.4671 -7.4671 -7.4584 -7.4584 -7.4567 -7.4567 -7.4539 -7.4539 -7.4496 -7.4496 -7.4367 -7.4367 -7.4320 -7.4320 -7.4266 -7.4266 -7.4215 -7.4215 -7.4176 -7.4176 -7.4167 -7.4167 -3.6125 -3.6125 -3.5826 -3.5826 -3.5655 -3.5655 -3.5311 -3.5311 -0.7519 -0.7519 -0.6867 -0.6867 -0.6535 -0.6535 -0.5692 -0.5692 -0.5437 -0.5437 -0.3700 -0.3700 -0.3185 -0.3185 -0.2740 -0.2740 -0.2523 -0.2523 -0.2123 -0.2123 -0.0792 -0.0792 0.0122 0.0122 0.3126 0.3126 0.3721 0.3721 0.4153 0.4153 0.4771 0.4771 0.5296 0.5296 0.5949 0.5949 0.6589 0.6589 0.6881 0.6881 0.7146 0.7146 0.7461 0.7461 0.7759 0.7759 0.7985 0.7985 0.8672 0.8672 0.9114 0.9114 0.9322 0.9322 0.9778 0.9778 1.0053 1.0053 1.0348 1.0348 1.0965 1.0965 1.1370 1.1370 1.1747 1.1747 1.2120 1.2120 1.2339 1.2339 1.2740 1.2740 1.3169 1.3169 1.3533 1.3533 1.3924 1.3924 1.4071 1.4071 1.4762 1.4762 1.5157 1.5157 1.5544 1.5544 1.6354 1.6354 4.3098 4.3098 4.3746 4.3746 4.5306 4.5306 4.5483 4.5483 7.2801 7.2801 7.3720 7.3720 7.4950 7.4950 7.6061 7.6061 7.8766 7.8766 7.9367 7.9367 8.1073 8.1073 8.1706 8.1706 8.2850 8.2850 8.3940 8.3940 8.5478 8.5478 8.6407 8.6407 8.7310 8.7310 8.8014 8.8015 8.8640 8.8640 9.0614 9.0615 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 0.2559-0.0000 ( 34587 PWs) bands (ev): -26.4357 -26.4357 -26.4356 -26.4356 -26.4355 -26.4355 -26.4355 -26.4355 -11.8288 -11.8288 -11.7719 -11.7719 -11.7637 -11.7637 -11.7261 -11.7261 -11.7177 -11.7177 -11.6949 -11.6949 -11.6775 -11.6775 -11.6557 -11.6557 -11.6263 -11.6263 -11.6145 -11.6145 -11.5942 -11.5942 -11.5824 -11.5824 -11.5676 -11.5676 -11.5586 -11.5586 -11.5306 -11.5306 -11.5278 -11.5278 -10.1039 -10.1039 -10.1022 -10.1022 -10.0941 -10.0941 -10.0918 -10.0918 -9.8510 -9.8510 -9.8491 -9.8491 -9.8423 -9.8423 -9.8381 -9.8381 -9.8340 -9.8340 -9.8305 -9.8305 -9.8290 -9.8290 -9.8215 -9.8215 -9.4846 -9.4846 -9.4761 -9.4761 -9.4726 -9.4726 -9.4695 -9.4695 -9.4633 -9.4633 -9.4578 -9.4578 -9.4532 -9.4532 -9.4489 -9.4489 -7.4671 -7.4671 -7.4646 -7.4646 -7.4609 -7.4609 -7.4572 -7.4572 -7.4457 -7.4457 -7.4446 -7.4446 -7.4393 -7.4393 -7.4372 -7.4372 -7.4285 -7.4285 -7.4243 -7.4243 -7.4192 -7.4192 -7.4177 -7.4177 -3.5994 -3.5994 -3.5944 -3.5944 -3.5556 -3.5556 -3.5398 -3.5398 -0.7111 -0.7111 -0.6899 -0.6899 -0.6725 -0.6725 -0.5804 -0.5804 -0.4549 -0.4549 -0.4269 -0.4269 -0.4067 -0.4067 -0.2976 -0.2976 -0.2255 -0.2255 -0.1608 -0.1608 -0.1274 -0.1274 -0.0447 -0.0447 0.2491 0.2491 0.3289 0.3289 0.4425 0.4425 0.5328 0.5328 0.5813 0.5813 0.6304 0.6304 0.6885 0.6885 0.7234 0.7234 0.7373 0.7373 0.7558 0.7558 0.7907 0.7907 0.8472 0.8472 0.8697 0.8697 0.8882 0.8882 0.9525 0.9525 0.9721 0.9721 1.0167 1.0167 1.0538 1.0538 1.0907 1.0907 1.1146 1.1146 1.1539 1.1539 1.2018 1.2018 1.2226 1.2226 1.2774 1.2774 1.3104 1.3104 1.3396 1.3396 1.3710 1.3710 1.4119 1.4119 1.4549 1.4549 1.5048 1.5048 1.5445 1.5445 1.6371 1.6371 4.3125 4.3125 4.3615 4.3615 4.5225 4.5225 4.5438 4.5438 7.2656 7.2656 7.3294 7.3294 7.4640 7.4640 7.5922 7.5922 7.8798 7.8798 7.9775 7.9775 8.0452 8.0452 8.1722 8.1722 8.2848 8.2848 8.4346 8.4346 8.4937 8.4937 8.5780 8.5780 8.8042 8.8042 8.8839 8.8840 8.9724 8.9725 9.1065 9.1066 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 0.2559 0.2544 ( 34621 PWs) bands (ev): -26.4357 -26.4357 -26.4357 -26.4357 -26.4355 -26.4355 -26.4355 -26.4355 -11.8200 -11.8200 -11.7873 -11.7873 -11.7656 -11.7656 -11.7319 -11.7319 -11.7118 -11.7118 -11.6914 -11.6914 -11.6705 -11.6705 -11.6484 -11.6484 -11.6291 -11.6291 -11.6194 -11.6194 -11.5995 -11.5995 -11.5856 -11.5856 -11.5677 -11.5677 -11.5561 -11.5561 -11.5339 -11.5339 -11.5192 -11.5192 -10.1052 -10.1052 -10.1004 -10.1004 -10.0969 -10.0969 -10.0910 -10.0910 -9.8518 -9.8518 -9.8502 -9.8502 -9.8459 -9.8459 -9.8436 -9.8436 -9.8332 -9.8332 -9.8301 -9.8301 -9.8228 -9.8228 -9.8172 -9.8172 -9.4874 -9.4874 -9.4799 -9.4799 -9.4747 -9.4747 -9.4661 -9.4661 -9.4625 -9.4625 -9.4584 -9.4584 -9.4497 -9.4497 -9.4476 -9.4476 -7.4687 -7.4687 -7.4649 -7.4649 -7.4607 -7.4607 -7.4575 -7.4575 -7.4492 -7.4492 -7.4448 -7.4448 -7.4386 -7.4386 -7.4353 -7.4353 -7.4277 -7.4277 -7.4253 -7.4253 -7.4187 -7.4187 -7.4145 -7.4145 -3.6388 -3.6388 -3.6268 -3.6268 -3.5167 -3.5167 -3.5054 -3.5054 -0.7857 -0.7857 -0.7527 -0.7527 -0.5694 -0.5694 -0.5221 -0.5221 -0.4500 -0.4500 -0.4123 -0.4123 -0.3595 -0.3595 -0.2896 -0.2896 -0.2471 -0.2471 -0.1755 -0.1755 -0.1374 -0.1374 -0.0367 -0.0367 0.2949 0.2949 0.3495 0.3495 0.4172 0.4172 0.4900 0.4900 0.5382 0.5382 0.5815 0.5815 0.6369 0.6369 0.6665 0.6665 0.7079 0.7079 0.7574 0.7574 0.7871 0.7871 0.8287 0.8287 0.8815 0.8815 0.9020 0.9020 0.9481 0.9481 0.9715 0.9715 1.0003 1.0003 1.0545 1.0545 1.0992 1.0992 1.1284 1.1284 1.1735 1.1735 1.2038 1.2038 1.2652 1.2652 1.2797 1.2797 1.3185 1.3185 1.3553 1.3553 1.3907 1.3907 1.4465 1.4465 1.4740 1.4740 1.5219 1.5219 1.5657 1.5657 1.6179 1.6179 4.2143 4.2143 4.2496 4.2496 4.6402 4.6402 4.6557 4.6557 7.2737 7.2737 7.3478 7.3478 7.5073 7.5073 7.5722 7.5722 7.8941 7.8941 7.9870 7.9870 8.0389 8.0389 8.2040 8.2040 8.2485 8.2485 8.3700 8.3700 8.4650 8.4650 8.6068 8.6068 8.7700 8.7700 8.8508 8.8509 8.9846 8.9847 9.0916 9.0916 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 2.5557 ev ! total energy = -1179.86847896 Ry Harris-Foulkes estimate = -1179.86847896 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.97924510 Ry hartree contribution = 295.83877882 Ry xc contribution = -313.34366932 Ry ewald contribution = -734.38434336 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file KTlBr4.save init_run : 14.11s CPU 10.29s WALL ( 1 calls) electrons : 545.25s CPU 401.71s WALL ( 1 calls) Called by init_run: wfcinit : 10.65s CPU 7.87s WALL ( 1 calls) potinit : 0.42s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 386.25s CPU 316.11s WALL ( 16 calls) sum_band : 138.07s CPU 73.87s WALL ( 16 calls) v_of_rho : 1.52s CPU 0.82s WALL ( 16 calls) v_h : 0.06s CPU 0.03s WALL ( 16 calls) v_xc : 1.47s CPU 0.80s WALL ( 16 calls) newd : 17.84s CPU 10.05s WALL ( 16 calls) mix_rho : 1.82s CPU 0.98s WALL ( 16 calls) Called by c_bands: init_us_2 : 2.74s CPU 1.46s WALL ( 264 calls) cegterg : 358.06s CPU 301.23s WALL ( 128 calls) Called by sum_band: sum_band:bec : 5.77s CPU 2.92s WALL ( 128 calls) addusdens : 14.72s CPU 9.69s WALL ( 16 calls) Called by *egterg: h_psi : 227.24s CPU 173.01s WALL ( 477 calls) s_psi : 24.60s CPU 24.56s WALL ( 477 calls) g_psi : 0.79s CPU 0.80s WALL ( 341 calls) cdiaghg : 41.30s CPU 41.98s WALL ( 461 calls) cegterg:over : 21.17s CPU 21.11s WALL ( 341 calls) cegterg:upda : 18.32s CPU 18.78s WALL ( 341 calls) cegterg:last : 8.66s CPU 8.66s WALL ( 128 calls) cdiaghg:chol : 2.65s CPU 2.85s WALL ( 461 calls) cdiaghg:inve : 2.07s CPU 2.10s WALL ( 461 calls) cdiaghg:para : 4.07s CPU 4.06s WALL ( 922 calls) Called by h_psi: h_psi:vloc : 178.68s CPU 125.11s WALL ( 477 calls) h_psi:vnl : 45.92s CPU 46.00s WALL ( 477 calls) add_vuspsi : 22.67s CPU 22.71s WALL ( 477 calls) General routines calbec : 53.06s CPU 38.44s WALL ( 605 calls) fft : 3.72s CPU 1.95s WALL ( 490 calls) ffts : 0.48s CPU 0.26s WALL ( 128 calls) fftw : 244.55s CPU 155.84s WALL ( 345228 calls) interpolate : 1.04s CPU 0.55s WALL ( 128 calls) Parallel routines fft_scatter : 71.15s CPU 53.95s WALL ( 345846 calls) PWSCF : 9m30.40s CPU 7m 5.75s WALL This run was terminated on: 0:32:30 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=