Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:59:49 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), running on 36 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 42 42 11 2408 2408 353 Max 43 43 12 2414 2414 362 Sum 1515 1515 417 86867 86867 12833 bravais-lattice index = 14 lattice parameter (alat) = 6.6254 a.u. unit-cell volume = 898.3371 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 6.625379 celldm(2)= 1.359669 celldm(3)= 2.271820 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 1.359669 0.000000 ) a(3) = ( 0.000000 0.000000 2.271820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.735473 -0.000000 ) b(3) = ( 0.000000 0.000000 0.440176 ) 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6798346 ) ( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6798346 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6798346 ) ( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6798346 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1467253), wk = 0.0190476 k( 3) = ( 0.0000000 0.1470946 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1470946 0.1467253), wk = 0.0380952 k( 5) = ( 0.0000000 0.2941892 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2941892 0.1467253), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1467253), wk = 0.0380952 k( 9) = ( 0.1428571 0.1470946 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1470946 0.1467253), wk = 0.0761905 k( 11) = ( 0.1428571 0.2941892 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2941892 0.1467253), wk = 0.0761905 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1467253), wk = 0.0380952 k( 15) = ( 0.2857143 0.1470946 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1470946 0.1467253), wk = 0.0761905 k( 17) = ( 0.2857143 0.2941892 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.2941892 0.1467253), wk = 0.0761905 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1467253), wk = 0.0380952 k( 21) = ( 0.4285714 0.1470946 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1470946 0.1467253), wk = 0.0761905 k( 23) = ( 0.4285714 0.2941892 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.2941892 0.1467253), wk = 0.0761905 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0380952 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0380952 k( 9) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0761905 k( 11) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0761905 k( 13) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0380952 k( 15) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0761905 k( 17) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0761905 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0761905 k( 23) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0761905 Dense grid: 86867 G-vectors FFT dimensions: ( 40, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 618, 64) NL pseudopotentials 0.77 Mb ( 309, 164) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2414) G-vector shells 0.01 Mb ( 1228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 618, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.32 Mb ( 164, 2, 64) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 53.99705, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 41.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 10.0 secs total energy = -441.38351487 Ry Harris-Foulkes estimate = -445.01913569 Ry estimated scf accuracy < 4.30833985 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-03, avg # of iterations = 4.5 total cpu time spent up to now is 18.3 secs total energy = -438.03617722 Ry Harris-Foulkes estimate = -454.97537797 Ry estimated scf accuracy < 71.42232983 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-03, avg # of iterations = 3.8 total cpu time spent up to now is 25.3 secs total energy = -444.08042457 Ry Harris-Foulkes estimate = -444.56665359 Ry estimated scf accuracy < 1.52232699 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 2.3 total cpu time spent up to now is 30.3 secs total energy = -444.20892730 Ry Harris-Foulkes estimate = -444.25645904 Ry estimated scf accuracy < 0.23818628 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.0 secs total energy = -444.21765608 Ry Harris-Foulkes estimate = -444.22890433 Ry estimated scf accuracy < 0.03915310 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-05, avg # of iterations = 4.4 total cpu time spent up to now is 41.4 secs total energy = -444.22725275 Ry Harris-Foulkes estimate = -444.22959109 Ry estimated scf accuracy < 0.00796128 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 3.1 total cpu time spent up to now is 46.5 secs total energy = -444.22874909 Ry Harris-Foulkes estimate = -444.22886690 Ry estimated scf accuracy < 0.00105269 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.6 total cpu time spent up to now is 51.3 secs total energy = -444.22869296 Ry Harris-Foulkes estimate = -444.22885680 Ry estimated scf accuracy < 0.00097837 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 55.6 secs total energy = -444.22870081 Ry Harris-Foulkes estimate = -444.22874165 Ry estimated scf accuracy < 0.00017059 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 4.1 total cpu time spent up to now is 61.2 secs total energy = -444.22873237 Ry Harris-Foulkes estimate = -444.22873410 Ry estimated scf accuracy < 0.00001631 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 2.2 total cpu time spent up to now is 66.1 secs total energy = -444.22873132 Ry Harris-Foulkes estimate = -444.22873345 Ry estimated scf accuracy < 0.00001011 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 3.3 total cpu time spent up to now is 71.3 secs total energy = -444.22873243 Ry Harris-Foulkes estimate = -444.22873256 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 3.8 total cpu time spent up to now is 77.3 secs total energy = -444.22873255 Ry Harris-Foulkes estimate = -444.22873256 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-11, avg # of iterations = 3.2 total cpu time spent up to now is 82.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10893 PWs) bands (ev): -64.7819 -64.7819 -64.7781 -64.7781 -36.8445 -36.8445 -36.8367 -36.8367 -35.8960 -35.8960 -35.8885 -35.8885 -35.8315 -35.8315 -35.8209 -35.8209 -8.9096 -8.9096 -8.5253 -8.5253 -7.1716 -7.1716 -5.6158 -5.6158 1.2627 1.2627 1.5758 1.5758 1.9952 1.9952 3.0269 3.0269 3.2916 3.2916 3.4606 3.4606 3.6497 3.6497 3.7230 3.7230 4.1773 4.1773 5.0599 5.0599 5.6512 5.6512 5.7990 5.7990 6.0460 6.0460 6.1915 6.1915 6.2445 6.2445 6.6912 6.6912 7.1239 7.1239 7.2233 7.2233 7.4728 7.4728 7.6500 7.6500 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1467 ( 10825 PWs) bands (ev): -64.7802 -64.7802 -64.7748 -64.7748 -36.8440 -36.8440 -36.8364 -36.8364 -35.8955 -35.8955 -35.8882 -35.8882 -35.8309 -35.8309 -35.8206 -35.8206 -8.8434 -8.8434 -8.6145 -8.6145 -7.1460 -7.1460 -5.6152 -5.6152 1.2734 1.2734 1.3508 1.3508 2.4175 2.4175 3.0436 3.0436 3.1045 3.1045 3.4493 3.4493 3.6419 3.6419 3.9349 3.9349 4.3313 4.3313 4.5679 4.5679 5.5625 5.5625 5.6951 5.6951 6.0516 6.0516 6.2118 6.2118 6.2655 6.2655 6.6934 6.6934 6.9826 6.9826 7.4024 7.4024 7.5544 7.5544 7.6406 7.6406 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471-0.0000 ( 10880 PWs) bands (ev): -64.7798 -64.7798 -64.7787 -64.7787 -36.8439 -36.8439 -36.8373 -36.8373 -35.8956 -35.8956 -35.8892 -35.8892 -35.8306 -35.8306 -35.8216 -35.8216 -8.8550 -8.8550 -8.5451 -8.5451 -7.0276 -7.0276 -5.7476 -5.7476 0.9241 0.9241 1.7930 1.7930 1.8541 1.8541 3.0582 3.0582 3.3873 3.3873 3.4072 3.4072 3.5502 3.5502 3.7911 3.7911 4.2296 4.2296 4.6329 4.6329 4.9902 4.9902 5.2375 5.2375 6.2827 6.2827 6.3050 6.3050 6.5516 6.5516 6.7499 6.7499 6.8447 6.8447 7.0709 7.0709 8.3469 8.3469 8.5983 8.5983 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 0.9952 0.9952 0.1640 0.1640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1471 0.1467 ( 10846 PWs) bands (ev): -64.7799 -64.7799 -64.7764 -64.7764 -36.8436 -36.8436 -36.8373 -36.8373 -35.8952 -35.8952 -35.8892 -35.8892 -35.8302 -35.8302 -35.8216 -35.8216 -8.8015 -8.8015 -8.6112 -8.6112 -7.0147 -7.0147 -5.7483 -5.7483 0.8758 0.8758 1.8321 1.8321 2.2288 2.2288 2.8380 2.8380 3.0884 3.0884 3.3728 3.3728 3.5097 3.5097 3.9069 3.9069 4.3239 4.3239 4.5472 4.5472 5.0107 5.0107 5.1892 5.1892 6.2814 6.2814 6.3512 6.3512 6.5204 6.5204 6.7574 6.7574 6.8787 6.8787 7.0081 7.0081 8.2851 8.2851 8.7773 8.7773 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 0.9917 0.9917 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2942-0.0000 ( 10886 PWs) bands (ev): -64.7795 -64.7795 -64.7790 -64.7790 -36.8420 -36.8420 -36.8395 -36.8395 -35.8939 -35.8939 -35.8915 -35.8915 -35.8279 -35.8279 -35.8245 -35.8245 -8.7312 -8.7312 -8.6134 -8.6134 -6.6335 -6.6335 -6.1319 -6.1319 0.8935 0.8935 1.3132 1.3132 2.1542 2.1542 2.8134 2.8134 3.1570 3.1570 3.3016 3.3016 3.6095 3.6095 3.6801 3.6801 4.3251 4.3251 4.4108 4.4108 4.6247 4.6247 4.7621 4.7621 6.2270 6.2270 6.2405 6.2405 6.8576 6.8576 6.8668 6.8668 7.1199 7.1199 7.1895 7.1895 8.9579 8.9579 9.0283 9.0283 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 0.0707 0.0707 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2942 0.1467 ( 10877 PWs) bands (ev): -64.7797 -64.7797 -64.7784 -64.7784 -36.8419 -36.8419 -36.8396 -36.8396 -35.8938 -35.8938 -35.8916 -35.8916 -35.8278 -35.8278 -35.8244 -35.8244 -8.7095 -8.7095 -8.6336 -8.6336 -6.6373 -6.6373 -6.1371 -6.1371 0.9742 0.9742 1.5852 1.5852 2.2790 2.2790 2.6692 2.6692 3.0012 3.0012 3.0788 3.0788 3.1946 3.1946 3.3152 3.3152 4.4013 4.4013 4.6432 4.6432 4.8713 4.8713 5.1898 5.1898 6.2059 6.2059 6.2399 6.2399 6.8377 6.8377 6.8669 6.8669 7.0585 7.0585 7.1222 7.1222 8.9687 8.9687 9.0051 9.0051 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 0.2461 0.2461 0.0369 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 10867 PWs) bands (ev): -64.7807 -64.7807 -64.7769 -64.7769 -36.8451 -36.8451 -36.8382 -36.8382 -35.8979 -35.8979 -35.8912 -35.8912 -35.8303 -35.8303 -35.8207 -35.8207 -8.8129 -8.8129 -8.4696 -8.4696 -7.0694 -7.0694 -5.6191 -5.6191 1.3996 1.3996 1.6490 1.6490 2.0006 2.0006 2.9007 2.9007 3.2311 3.2311 3.2862 3.2862 3.5146 3.5146 3.7114 3.7114 3.8537 3.8537 4.7985 4.7985 5.0790 5.0790 5.1431 5.1431 6.4013 6.4013 6.5289 6.5289 6.6705 6.6705 6.6821 6.6821 7.0241 7.0241 7.1660 7.1660 7.5054 7.5054 7.6667 7.6667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1467 ( 10872 PWs) bands (ev): -64.7814 -64.7814 -64.7764 -64.7764 -36.8450 -36.8450 -36.8383 -36.8383 -35.8978 -35.8978 -35.8913 -35.8913 -35.8302 -35.8302 -35.8208 -35.8208 -8.7573 -8.7573 -8.5417 -8.5417 -7.0521 -7.0521 -5.6185 -5.6185 1.4104 1.4104 1.5004 1.5004 2.3765 2.3765 2.7932 2.7932 3.1179 3.1179 3.3265 3.3265 3.3858 3.3858 3.7210 3.7210 4.0443 4.0443 4.6980 4.6980 4.9443 4.9443 5.1053 5.1053 6.3317 6.3317 6.5712 6.5712 6.6815 6.6815 6.7540 6.7540 6.9166 6.9166 7.3014 7.3014 7.5470 7.5470 7.6532 7.6532 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 0.9936 0.9936 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1471-0.0000 ( 10860 PWs) bands (ev): -64.7796 -64.7796 -64.7772 -64.7772 -36.8445 -36.8445 -36.8388 -36.8388 -35.8974 -35.8974 -35.8919 -35.8919 -35.8295 -35.8295 -35.8215 -35.8215 -8.7640 -8.7640 -8.4872 -8.4872 -6.9268 -6.9268 -5.7295 -5.7295 1.0583 1.0583 1.8364 1.8364 1.8825 1.8825 2.9218 2.9218 3.1365 3.1365 3.3225 3.3225 3.6377 3.6377 3.6528 3.6528 3.8207 3.8207 4.0692 4.0692 4.8738 4.8738 5.0917 5.0917 6.4155 6.4155 6.6362 6.6362 6.6491 6.6491 6.7375 6.7375 6.8608 6.8608 6.9580 6.9580 8.2666 8.2666 8.5378 8.5378 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 0.9981 0.9981 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1471 0.1467 ( 10860 PWs) bands (ev): -64.7798 -64.7798 -64.7771 -64.7771 -36.8445 -36.8445 -36.8389 -36.8389 -35.8974 -35.8974 -35.8919 -35.8919 -35.8294 -35.8294 -35.8216 -35.8216 -8.7193 -8.7193 -8.5406 -8.5406 -6.9188 -6.9188 -5.7299 -5.7299 1.0270 1.0270 1.8667 1.8667 2.2396 2.2396 2.7579 2.7579 2.8648 2.8648 3.3015 3.3015 3.5248 3.5248 3.7166 3.7166 3.8129 3.8129 4.2723 4.2723 4.7033 4.7033 5.0656 5.0656 6.3747 6.3747 6.6210 6.6210 6.6672 6.6672 6.8018 6.8018 6.9201 6.9201 6.9903 6.9903 8.3184 8.3184 8.3791 8.3792 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 0.8209 0.8209 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2942-0.0000 ( 10865 PWs) bands (ev): -64.7789 -64.7789 -64.7780 -64.7780 -36.8431 -36.8431 -36.8406 -36.8406 -35.8961 -35.8961 -35.8937 -35.8937 -35.8274 -35.8274 -35.8240 -35.8240 -8.6532 -8.6532 -8.5481 -8.5481 -6.5427 -6.5427 -6.0707 -6.0707 1.0290 1.0290 1.4727 1.4727 2.0319 2.0319 2.6181 2.6181 2.9103 2.9103 3.0404 3.0404 3.4519 3.4519 3.6617 3.6617 3.9396 3.9396 4.1854 4.1854 4.4591 4.4591 4.7211 4.7211 6.5341 6.5341 6.5501 6.5501 6.8295 6.8295 6.8517 6.8517 7.0746 7.0746 7.0974 7.0974 8.5808 8.5808 8.6956 8.6956 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 0.3750 0.3750 0.1050 0.1050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2942 0.1467 ( 10875 PWs) bands (ev): -64.7794 -64.7794 -64.7783 -64.7783 -36.8430 -36.8430 -36.8408 -36.8408 -35.8960 -35.8960 -35.8939 -35.8939 -35.8272 -35.8272 -35.8242 -35.8242 -8.6353 -8.6353 -8.5644 -8.5644 -6.5465 -6.5465 -6.0748 -6.0748 1.0864 1.0864 1.7108 1.7108 2.1620 2.1620 2.5354 2.5354 2.6801 2.6801 2.8649 2.8649 3.3957 3.3957 3.5365 3.5365 3.7694 3.7694 4.0692 4.0692 4.6557 4.6557 5.0197 5.0197 6.4615 6.4615 6.4707 6.4707 6.8713 6.8713 6.9187 6.9187 7.1149 7.1149 7.1332 7.1332 8.6007 8.6007 8.6924 8.6924 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 0.0269 0.0269 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 10843 PWs) bands (ev): -64.7777 -64.7777 -64.7773 -64.7773 -36.8467 -36.8467 -36.8416 -36.8416 -35.9023 -35.9023 -35.8971 -35.8971 -35.8278 -35.8278 -35.8208 -35.8208 -8.5789 -8.5789 -8.3472 -8.3472 -6.7768 -6.7768 -5.6872 -5.6872 1.6809 1.6809 1.7972 1.7972 1.9181 1.9181 2.1618 2.1618 2.7600 2.7600 3.0499 3.0499 3.4674 3.4674 3.7771 3.7771 3.9282 3.9282 4.1529 4.1529 4.3400 4.3400 4.6820 4.6820 6.6185 6.6185 6.6791 6.6791 6.7665 6.7665 6.8067 6.8067 6.9469 6.9469 7.0172 7.0172 7.5244 7.5244 7.6619 7.6619 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 0.9839 0.9839 0.7614 0.7614 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1467 ( 10869 PWs) bands (ev): -64.7790 -64.7790 -64.7778 -64.7778 -36.8468 -36.8468 -36.8418 -36.8418 -35.9024 -35.9024 -35.8973 -35.8973 -35.8279 -35.8279 -35.8211 -35.8211 -8.5492 -8.5492 -8.3813 -8.3813 -6.7744 -6.7744 -5.6866 -5.6866 1.7057 1.7057 1.8109 1.8109 2.0988 2.0988 2.3032 2.3032 2.5569 2.5569 2.7735 2.7735 3.4339 3.4339 3.5672 3.5672 4.1290 4.1290 4.2706 4.2706 4.3418 4.3418 4.7479 4.7479 6.5983 6.5983 6.6446 6.6446 6.7296 6.7296 6.7693 6.7693 7.0261 7.0261 7.0859 7.0859 7.5099 7.5099 7.7029 7.7029 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 0.9989 0.9989 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1471-0.0000 ( 10852 PWs) bands (ev): -64.7782 -64.7782 -64.7774 -64.7774 -36.8464 -36.8464 -36.8422 -36.8422 -35.9019 -35.9019 -35.8978 -35.8978 -35.8272 -35.8272 -35.8217 -35.8217 -8.5452 -8.5452 -8.3584 -8.3584 -6.6427 -6.6427 -5.7343 -5.7343 1.2591 1.2591 1.7420 1.7420 1.9512 1.9512 2.4796 2.4796 2.5584 2.5584 2.9942 2.9942 3.0740 3.0740 3.6123 3.6123 3.7518 3.7518 3.8594 3.8594 4.6704 4.6704 4.8067 4.8067 6.4149 6.4149 6.4502 6.4502 6.7534 6.7534 6.8653 6.8653 6.9224 6.9224 6.9805 6.9805 8.2486 8.2486 8.4230 8.4230 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 0.9938 0.9938 0.0414 0.0414 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1471 0.1467 ( 10850 PWs) bands (ev): -64.7784 -64.7784 -64.7770 -64.7770 -36.8463 -36.8463 -36.8423 -36.8423 -35.9019 -35.9019 -35.8978 -35.8978 -35.8271 -35.8271 -35.8218 -35.8218 -8.5216 -8.5216 -8.3838 -8.3838 -6.6430 -6.6430 -5.7343 -5.7343 1.2907 1.2907 1.8041 1.8041 2.1021 2.1021 2.3995 2.3995 2.4903 2.4903 2.8852 2.8852 3.0496 3.0496 3.4627 3.4627 3.7507 3.7507 4.0689 4.0689 4.5647 4.5647 4.8240 4.8240 6.3963 6.3963 6.4284 6.4284 6.7627 6.7627 6.8269 6.8269 6.9969 6.9969 7.0870 7.0870 8.2511 8.2511 8.3878 8.3878 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 0.9879 0.9879 0.4196 0.4196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2942-0.0000 ( 10861 PWs) bands (ev): -64.7781 -64.7781 -64.7779 -64.7779 -36.8453 -36.8453 -36.8437 -36.8437 -35.9008 -35.9008 -35.8992 -35.8992 -35.8259 -35.8259 -35.8236 -35.8236 -8.4693 -8.4693 -8.3982 -8.3982 -6.3020 -6.3020 -5.9374 -5.9374 1.0541 1.0541 1.5740 1.5740 1.9041 1.9041 2.1040 2.1040 2.5260 2.5260 2.6120 2.6120 3.0844 3.0844 3.2464 3.2464 3.8773 3.8773 4.0614 4.0614 4.3833 4.3833 4.4978 4.4978 6.5834 6.5834 6.6033 6.6033 6.8945 6.8945 6.9110 6.9110 7.0355 7.0355 7.0442 7.0442 8.5998 8.5998 8.6302 8.6302 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 0.0050 0.0050 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2942 0.1467 ( 10853 PWs) bands (ev): -64.7779 -64.7779 -64.7777 -64.7777 -36.8452 -36.8452 -36.8436 -36.8436 -35.9009 -35.9009 -35.8992 -35.8992 -35.8257 -35.8257 -35.8236 -35.8236 -8.4601 -8.4601 -8.4062 -8.4062 -6.3051 -6.3051 -5.9395 -5.9395 1.0686 1.0686 1.5810 1.5810 2.0306 2.0306 2.1948 2.1948 2.4367 2.4367 2.6753 2.6753 3.0067 3.0067 3.1646 3.1646 3.7554 3.7554 4.0192 4.0192 4.3371 4.3371 4.4967 4.4967 6.5738 6.5738 6.5924 6.5924 6.8989 6.8989 6.9259 6.9259 7.1193 7.1193 7.1446 7.1446 8.5310 8.5310 8.6282 8.6282 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 0.0036 0.0036 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 10831 PWs) bands (ev): -64.7776 -64.7776 -64.7761 -64.7761 -36.8473 -36.8473 -36.8452 -36.8452 -35.9049 -35.9049 -35.9027 -35.9027 -35.8248 -35.8248 -35.8221 -35.8221 -8.3530 -8.3530 -8.2726 -8.2726 -6.3508 -6.3508 -5.9329 -5.9329 1.5632 1.5632 1.6749 1.6749 1.7380 1.7380 1.9907 1.9907 2.4404 2.4404 3.2172 3.2172 3.2990 3.2990 3.3123 3.3123 4.0915 4.0915 4.2125 4.2125 4.3006 4.3006 4.3274 4.3274 6.5028 6.5028 6.5153 6.5153 6.7958 6.7958 6.8233 6.8233 6.8825 6.8825 6.9237 6.9237 7.5904 7.5904 7.6652 7.6652 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 0.8769 0.8769 0.4852 0.4852 0.0121 0.0121 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1467 ( 10839 PWs) bands (ev): -64.7778 -64.7778 -64.7767 -64.7767 -36.8473 -36.8473 -36.8453 -36.8453 -35.9049 -35.9049 -35.9028 -35.9028 -35.8248 -35.8248 -35.8223 -35.8223 -8.3458 -8.3458 -8.2790 -8.2790 -6.3534 -6.3534 -5.9333 -5.9333 1.5153 1.5153 1.6458 1.6458 1.8832 1.8832 2.0815 2.0815 2.4491 2.4491 3.0639 3.0639 3.2464 3.2464 3.3197 3.3197 4.0774 4.0774 4.1626 4.1626 4.2754 4.2754 4.3764 4.3764 6.5191 6.5191 6.5452 6.5452 6.7831 6.7831 6.7996 6.7996 6.8894 6.8894 6.9222 6.9222 7.6030 7.6030 7.6864 7.6864 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 0.9478 0.9478 0.8431 0.8431 0.0073 0.0073 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1471-0.0000 ( 10833 PWs) bands (ev): -64.7772 -64.7772 -64.7766 -64.7766 -36.8471 -36.8471 -36.8456 -36.8456 -35.9046 -35.9046 -35.9032 -35.9032 -35.8245 -35.8245 -35.8227 -35.8227 -8.3379 -8.3379 -8.2731 -8.2731 -6.2466 -6.2466 -5.8946 -5.8946 1.1557 1.1557 1.5363 1.5363 1.7778 1.7778 1.8536 1.8536 2.4640 2.4640 2.8961 2.8961 3.2435 3.2435 3.3274 3.3274 3.9520 3.9520 4.0427 4.0427 4.4266 4.4266 4.5066 4.5066 6.2389 6.2389 6.2631 6.2631 6.8275 6.8275 6.8598 6.8598 6.9418 6.9418 6.9838 6.9838 8.3044 8.3044 8.4273 8.4273 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 0.4102 0.4102 0.0605 0.0605 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1471 0.1467 ( 10843 PWs) bands (ev): -64.7775 -64.7775 -64.7770 -64.7770 -36.8471 -36.8471 -36.8457 -36.8457 -35.9047 -35.9047 -35.9032 -35.9032 -35.8246 -35.8246 -35.8227 -35.8227 -8.3323 -8.3323 -8.2780 -8.2780 -6.2489 -6.2489 -5.8952 -5.8952 1.1798 1.1798 1.4828 1.4828 1.8662 1.8662 1.9866 1.9866 2.3600 2.3600 2.8478 2.8478 3.1484 3.1484 3.2872 3.2872 3.8563 3.8563 4.2019 4.2019 4.4308 4.4308 4.5299 4.5299 6.2364 6.2364 6.2808 6.2808 6.7786 6.7786 6.8400 6.8400 6.9604 6.9604 6.9947 6.9947 8.3108 8.3108 8.3936 8.3936 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 0.9620 0.9620 0.2169 0.2169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2942-0.0000 ( 10847 PWs) bands (ev): -64.7776 -64.7776 -64.7772 -64.7772 -36.8469 -36.8469 -36.8462 -36.8462 -35.9044 -35.9044 -35.9037 -35.9037 -35.8244 -35.8244 -35.8235 -35.8235 -8.3060 -8.3060 -8.2813 -8.2813 -6.0213 -6.0213 -5.8770 -5.8770 0.6740 0.6740 0.8553 0.8553 2.0344 2.0344 2.0696 2.0696 2.4778 2.4778 2.7337 2.7337 3.1555 3.1555 3.2600 3.2600 3.4845 3.4845 3.8690 3.8690 4.1304 4.1304 4.3398 4.3398 6.5346 6.5346 6.5499 6.5499 6.9116 6.9116 6.9340 6.9340 7.0127 7.0127 7.0354 7.0354 8.9051 8.9051 8.9566 8.9566 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 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2942 0.1467 ( 10819 PWs) bands (ev): -64.7765 -64.7765 -64.7762 -64.7762 -36.8467 -36.8467 -36.8461 -36.8461 -35.9042 -35.9042 -35.9036 -35.9036 -35.8242 -35.8242 -35.8234 -35.8234 -8.3038 -8.3038 -8.2829 -8.2829 -6.0229 -6.0229 -5.8780 -5.8780 0.7132 0.7132 0.8811 0.8811 1.9403 1.9403 2.0091 2.0091 2.5567 2.5567 2.8387 2.8387 3.0835 3.0835 3.2708 3.2708 3.3535 3.3535 3.7988 3.7988 4.2900 4.2900 4.4160 4.4160 6.5328 6.5328 6.5507 6.5507 6.8738 6.8738 6.8862 6.8862 7.0268 7.0268 7.0454 7.0454 8.8020 8.8020 8.8632 8.8632 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 0.0225 0.0225 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8225 ev ! total energy = -444.22873255 Ry Harris-Foulkes estimate = -444.22873255 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -348.89899376 Ry hartree contribution = 189.91138827 Ry xc contribution = -66.95664113 Ry ewald contribution = -218.28373337 Ry smearing contrib. (-TS) = -0.00075256 Ry convergence has been achieved in 14 iterations Writing output data file CrSBr.save init_run : 1.96s CPU 2.29s WALL ( 1 calls) electrons : 76.39s CPU 79.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.75s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 65.30s CPU 67.38s WALL ( 14 calls) sum_band : 9.99s CPU 10.14s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.99s CPU 1.03s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.37s WALL ( 696 calls) cegterg : 60.80s CPU 61.53s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.84s WALL ( 336 calls) addusdens : 0.54s CPU 0.55s WALL ( 14 calls) Called by *egterg: h_psi : 41.62s CPU 42.19s WALL ( 1407 calls) s_psi : 2.11s CPU 2.05s WALL ( 1407 calls) g_psi : 0.11s CPU 0.12s WALL ( 1047 calls) cdiaghg : 9.88s CPU 9.96s WALL ( 1383 calls) cegterg:over : 2.66s CPU 2.62s WALL ( 1047 calls) cegterg:upda : 2.51s CPU 2.53s WALL ( 1047 calls) cegterg:last : 0.73s CPU 0.81s WALL ( 336 calls) cdiaghg:chol : 0.63s CPU 0.59s WALL ( 1383 calls) cdiaghg:inve : 0.30s CPU 0.36s WALL ( 1383 calls) cdiaghg:para : 0.59s CPU 0.62s WALL ( 2766 calls) Called by h_psi: h_psi:vloc : 35.94s CPU 36.46s WALL ( 1407 calls) h_psi:vnl : 5.41s CPU 5.49s WALL ( 1407 calls) add_vuspsi : 2.76s CPU 2.79s WALL ( 1407 calls) General routines calbec : 3.62s CPU 3.69s WALL ( 1743 calls) fft : 0.08s CPU 0.08s WALL ( 281 calls) fftw : 40.71s CPU 41.18s WALL ( 264320 calls) Parallel routines fft_scatter : 14.12s CPU 14.22s WALL ( 264601 calls) PWSCF : 1m22.06s CPU 1m28.52s WALL This run was terminated on: 16: 1:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=