Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:19 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 43 11 5033 2397 333 Max 72 44 12 5039 2422 342 Sum 5119 3131 841 362573 173385 24323 bravais-lattice index = 14 lattice parameter (alat) = 11.7533 a.u. unit-cell volume = 3631.7027 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 11.753340 celldm(2)= 1.425670 celldm(3)= 1.568943 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 1.425670 0.000000 ) a(3) = ( 0.000000 0.000000 1.568943 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.701424 -0.000000 ) b(3) = ( 0.000000 0.000000 0.637372 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7844717 ) 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 ) ( -0.7128352 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7844717 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7128352 ) ( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7844717 ) 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 ) ( 0.7128352 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7844717 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7128352 ) ( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2124572), wk = 0.0444444 k( 3) = ( 0.0000000 0.2338081 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2338081 0.2124572), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.2124572), wk = 0.0888889 k( 7) = ( 0.2000000 0.2338081 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2338081 0.2124572), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.2124572), wk = 0.0888889 k( 11) = ( 0.4000000 0.2338081 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2338081 0.2124572), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 362573 G-vectors FFT dimensions: ( 72, 100, 108) Smooth grid: 173385 G-vectors FFT dimensions: ( 54, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 614, 154) NL pseudopotentials 1.31 Mb ( 307, 280) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5039) G-vector shells 0.02 Mb ( 2555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.77 Mb ( 614, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.32 Mb ( 280, 2, 154) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99955, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 47.4 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 = 3.92E-04, avg # of iterations = 3.8 total cpu time spent up to now is 28.8 secs total energy = -602.07005947 Ry Harris-Foulkes estimate = -602.32033557 Ry estimated scf accuracy < 0.47963378 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 4.4 total cpu time spent up to now is 41.5 secs total energy = -602.10588609 Ry Harris-Foulkes estimate = -602.26127542 Ry estimated scf accuracy < 0.27999199 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 4.6 total cpu time spent up to now is 53.4 secs total energy = -602.18302655 Ry Harris-Foulkes estimate = -602.19567556 Ry estimated scf accuracy < 0.02953559 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 6.8 total cpu time spent up to now is 66.5 secs total energy = -602.18812479 Ry Harris-Foulkes estimate = -602.18861487 Ry estimated scf accuracy < 0.00092061 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-07, avg # of iterations = 4.1 total cpu time spent up to now is 79.5 secs total energy = -602.18836386 Ry Harris-Foulkes estimate = -602.18857503 Ry estimated scf accuracy < 0.00049503 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 89.2 secs total energy = -602.18846591 Ry Harris-Foulkes estimate = -602.18846856 Ry estimated scf accuracy < 0.00000971 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 100.5 secs total energy = -602.18846860 Ry Harris-Foulkes estimate = -602.18846894 Ry estimated scf accuracy < 0.00000078 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 111.5 secs total energy = -602.18846875 Ry Harris-Foulkes estimate = -602.18846877 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 122.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21655 PWs) bands (ev): -25.3122 -25.3122 -25.3113 -25.3113 -25.3097 -25.3097 -25.3088 -25.3088 -15.0324 -15.0324 -15.0207 -15.0207 -15.0029 -15.0029 -14.9378 -14.9378 -13.2295 -13.2295 -13.2155 -13.2155 -13.1967 -13.1967 -13.1505 -13.1505 -13.1256 -13.1256 -13.1164 -13.1164 -13.0651 -13.0651 -13.0579 -13.0579 -9.4596 -9.4596 -9.2928 -9.2928 -9.0997 -9.0997 -9.0800 -9.0800 -6.2734 -6.2734 -6.1818 -6.1818 -6.1064 -6.1064 -5.9433 -5.9433 -5.9022 -5.9022 -5.8528 -5.8528 -5.8252 -5.8252 -5.7904 -5.7904 -5.7825 -5.7825 -5.7396 -5.7396 -5.7304 -5.7304 -5.6925 -5.6925 -2.7043 -2.7043 -2.6587 -2.6587 -2.5163 -2.5163 -2.4881 -2.4881 -2.4582 -2.4582 -2.3912 -2.3912 -2.3357 -2.3357 -2.1883 -2.1883 -1.2965 -1.2965 -1.2576 -1.2576 -1.0161 -1.0161 -1.0156 -1.0156 -0.7071 -0.7071 -0.5443 -0.5443 -0.5108 -0.5108 -0.4844 -0.4844 -0.4210 -0.4210 -0.2904 -0.2904 -0.2088 -0.2088 -0.0459 -0.0459 -0.0238 -0.0238 0.1122 0.1122 0.2268 0.2268 0.2406 0.2406 0.3528 0.3528 0.4095 0.4095 0.4420 0.4420 0.4976 0.4976 0.6175 0.6175 0.7066 0.7066 0.7476 0.7476 0.9371 0.9371 4.4923 4.4923 4.5745 4.5745 4.7202 4.7202 4.8692 4.8692 5.7687 5.7687 5.8105 5.8105 5.9029 5.9029 6.0288 6.0288 6.1461 6.1461 6.4769 6.4769 6.5326 6.5326 6.8054 6.8054 6.9556 6.9556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2125 ( 21634 PWs) bands (ev): -25.3120 -25.3120 -25.3115 -25.3115 -25.3094 -25.3094 -25.3090 -25.3090 -15.0251 -15.0251 -15.0103 -15.0103 -15.0010 -15.0010 -14.9596 -14.9596 -13.2126 -13.2126 -13.2050 -13.2050 -13.1724 -13.1724 -13.1707 -13.1707 -13.1586 -13.1586 -13.0901 -13.0901 -13.0806 -13.0806 -13.0657 -13.0657 -9.4171 -9.4171 -9.3337 -9.3337 -9.0950 -9.0950 -9.0852 -9.0852 -6.2530 -6.2530 -6.2074 -6.2074 -6.0632 -6.0632 -5.9616 -5.9616 -5.9116 -5.9116 -5.8586 -5.8586 -5.8235 -5.8235 -5.8129 -5.8129 -5.7871 -5.7871 -5.7748 -5.7748 -5.6960 -5.6960 -5.6862 -5.6862 -2.6698 -2.6698 -2.6241 -2.6241 -2.5263 -2.5263 -2.4979 -2.4979 -2.4577 -2.4577 -2.3898 -2.3898 -2.3188 -2.3188 -2.2656 -2.2656 -1.3902 -1.3902 -1.3033 -1.3033 -0.8722 -0.8722 -0.7823 -0.7823 -0.6666 -0.6666 -0.5493 -0.5493 -0.5165 -0.5165 -0.4464 -0.4464 -0.4199 -0.4199 -0.3475 -0.3475 -0.2625 -0.2625 -0.1413 -0.1413 0.0553 0.0553 0.1491 0.1491 0.2156 0.2156 0.2557 0.2557 0.3092 0.3092 0.3783 0.3783 0.4548 0.4548 0.5165 0.5165 0.5473 0.5473 0.6474 0.6474 0.7044 0.7044 0.8444 0.8444 4.6160 4.6160 4.6344 4.6344 4.7096 4.7096 4.7653 4.7653 5.9041 5.9041 5.9291 5.9291 5.9763 5.9763 6.0469 6.0469 6.2001 6.2001 6.4353 6.4353 6.4900 6.4900 6.5953 6.5953 7.2840 7.2840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2338-0.0000 ( 21708 PWs) bands (ev): -25.3116 -25.3116 -25.3107 -25.3107 -25.3103 -25.3103 -25.3094 -25.3094 -15.0323 -15.0323 -15.0254 -15.0254 -14.9841 -14.9841 -14.9525 -14.9525 -13.2260 -13.2260 -13.2190 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6.3938 6.5658 6.5658 6.7298 6.7298 7.4428 7.4428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2338 0.2125 ( 21684 PWs) bands (ev): -25.3114 -25.3114 -25.3109 -25.3109 -25.3101 -25.3101 -25.3097 -25.3097 -15.0205 -15.0205 -15.0080 -15.0080 -14.9964 -14.9964 -14.9715 -14.9715 -13.2112 -13.2112 -13.2073 -13.2073 -13.1771 -13.1771 -13.1739 -13.1739 -13.1359 -13.1359 -13.1004 -13.1004 -13.0821 -13.0821 -13.0688 -13.0688 -9.3454 -9.3454 -9.2702 -9.2702 -9.1895 -9.1895 -9.1415 -9.1415 -6.1838 -6.1838 -6.1264 -6.1264 -6.0871 -6.0871 -5.9983 -5.9983 -5.8952 -5.8952 -5.8468 -5.8468 -5.8236 -5.8236 -5.8082 -5.8082 -5.8008 -5.8008 -5.7928 -5.7928 -5.7444 -5.7444 -5.7344 -5.7344 -2.6283 -2.6283 -2.6056 -2.6056 -2.5417 -2.5417 -2.4855 -2.4855 -2.4710 -2.4710 -2.3660 -2.3660 -2.3353 -2.3353 -2.2781 -2.2781 -1.2462 -1.2462 -1.1330 -1.1330 -0.9706 -0.9706 -0.8068 -0.8068 -0.7263 -0.7263 -0.6004 -0.6004 -0.5400 -0.5400 -0.5343 -0.5343 -0.4124 -0.4124 -0.3985 -0.3985 -0.2403 -0.2403 -0.1710 -0.1710 0.0786 0.0786 0.1310 0.1310 0.2283 0.2283 0.2520 0.2520 0.3325 0.3325 0.3698 0.3698 0.4499 0.4499 0.4737 0.4737 0.5759 0.5759 0.6578 0.6578 0.7099 0.7099 0.8002 0.8002 4.6256 4.6256 4.6696 4.6696 4.6767 4.6767 4.7352 4.7352 5.9564 5.9564 5.9686 5.9686 5.9983 5.9983 6.0532 6.0532 6.2311 6.2311 6.3768 6.3768 6.4430 6.4430 6.5348 6.5348 7.7250 7.7250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 21639 PWs) bands (ev): -25.3120 -25.3120 -25.3111 -25.3111 -25.3098 -25.3098 -25.3090 -25.3090 -15.0266 -15.0266 -15.0015 -15.0015 -14.9924 -14.9924 -14.9442 -14.9442 -13.2544 -13.2544 -13.2094 -13.2094 -13.1835 -13.1835 -13.1675 -13.1675 -13.1606 -13.1606 -13.1117 -13.1117 -13.0701 -13.0701 -13.0692 -13.0692 -9.4004 -9.4004 -9.2818 -9.2818 -9.1176 -9.1176 -9.0867 -9.0867 -6.2832 -6.2832 -6.1465 -6.1465 -6.0477 -6.0477 -5.9889 -5.9889 -5.8824 -5.8824 -5.8725 -5.8725 -5.8428 -5.8428 -5.7978 -5.7978 -5.7638 -5.7638 -5.7369 -5.7369 -5.7332 -5.7332 -5.7025 -5.7025 -2.6858 -2.6858 -2.6243 -2.6243 -2.5391 -2.5391 -2.5126 -2.5126 -2.4286 -2.4286 -2.4162 -2.4162 -2.3095 -2.3095 -2.2013 -2.2013 -1.3096 -1.3096 -1.2010 -1.2010 -1.0083 -1.0083 -0.9100 -0.9100 -0.7463 -0.7463 -0.6935 -0.6935 -0.5072 -0.5072 -0.4716 -0.4716 -0.3714 -0.3714 -0.2710 -0.2710 -0.2387 -0.2387 -0.2370 -0.2370 0.0183 0.0183 0.1462 0.1462 0.1701 0.1701 0.2781 0.2781 0.3798 0.3798 0.3926 0.3926 0.4571 0.4571 0.5051 0.5051 0.6352 0.6352 0.6454 0.6454 0.8082 0.8082 0.9536 0.9536 4.5195 4.5195 4.5465 4.5465 4.6467 4.6467 4.8012 4.8012 5.7572 5.7572 5.8227 5.8227 5.9519 5.9519 6.1283 6.1283 6.2298 6.2298 6.3994 6.3994 6.5091 6.5091 6.5852 6.5852 7.2993 7.2993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2125 ( 21673 PWs) bands (ev): -25.3118 -25.3118 -25.3113 -25.3113 -25.3096 -25.3096 -25.3092 -25.3092 -15.0161 -15.0161 -14.9995 -14.9995 -14.9897 -14.9897 -14.9605 -14.9605 -13.2438 -13.2438 -13.2075 -13.2075 -13.2007 -13.2007 -13.1853 -13.1853 -13.1428 -13.1428 -13.0940 -13.0940 -13.0809 -13.0809 -13.0701 -13.0701 -9.3695 -9.3695 -9.3099 -9.3099 -9.1113 -9.1113 -9.0960 -9.0960 -6.2549 -6.2549 -6.1872 -6.1872 -6.0305 -6.0305 -5.9909 -5.9909 -5.8951 -5.8951 -5.8612 -5.8612 -5.8250 -5.8250 -5.8164 -5.8164 -5.7771 -5.7771 -5.7705 -5.7705 -5.7041 -5.7041 -5.6970 -5.6970 -2.6611 -2.6611 -2.6202 -2.6202 -2.5062 -2.5062 -2.4875 -2.4875 -2.4416 -2.4416 -2.4054 -2.4054 -2.3184 -2.3184 -2.2877 -2.2877 -1.3256 -1.3256 -1.2512 -1.2512 -0.9090 -0.9090 -0.7694 -0.7694 -0.7251 -0.7251 -0.6342 -0.6342 -0.5650 -0.5650 -0.4937 -0.4937 -0.3916 -0.3916 -0.3231 -0.3231 -0.2672 -0.2672 -0.1124 -0.1124 -0.0213 -0.0213 0.1334 0.1334 0.1931 0.1931 0.2388 0.2388 0.3402 0.3402 0.3826 0.3826 0.4441 0.4441 0.5155 0.5155 0.6224 0.6224 0.7016 0.7016 0.7091 0.7091 0.8675 0.8675 4.5754 4.5754 4.6117 4.6117 4.6861 4.6861 4.7083 4.7083 5.8620 5.8620 5.9118 5.9118 5.9596 5.9596 6.2119 6.2119 6.2364 6.2364 6.3334 6.3334 6.4555 6.4555 6.4870 6.4870 7.6015 7.6015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2338-0.0000 ( 21712 PWs) bands (ev): -25.3115 -25.3115 -25.3106 -25.3106 -25.3103 -25.3103 -25.3096 -25.3096 -15.0220 -15.0220 -15.0105 -15.0105 -14.9779 -14.9779 -14.9550 -14.9550 -13.2443 -13.2443 -13.2223 -13.2223 -13.1681 -13.1681 -13.1638 -13.1638 -13.1607 -13.1607 -13.1335 -13.1335 -13.0677 -13.0677 -13.0655 -13.0655 -9.3413 -9.3413 -9.2394 -9.2394 -9.1941 -9.1941 -9.1268 -9.1268 -6.2101 -6.2101 -6.0989 -6.0989 -6.0614 -6.0614 -5.9865 -5.9865 -5.8828 -5.8828 -5.8563 -5.8563 -5.8373 -5.8373 -5.8223 -5.8223 -5.7799 -5.7799 -5.7674 -5.7674 -5.7535 -5.7535 -5.7418 -5.7418 -2.6399 -2.6399 -2.6107 -2.6107 -2.5700 -2.5700 -2.5098 -2.5098 -2.4283 -2.4283 -2.3674 -2.3674 -2.3336 -2.3336 -2.2478 -2.2478 -1.2007 -1.2007 -1.0614 -1.0614 -1.0284 -1.0284 -0.8645 -0.8645 -0.8095 -0.8095 -0.6883 -0.6883 -0.6390 -0.6390 -0.5594 -0.5594 -0.3599 -0.3599 -0.3004 -0.3004 -0.2405 -0.2405 -0.2063 -0.2063 0.0123 0.0123 0.1046 0.1046 0.2028 0.2028 0.2570 0.2570 0.3752 0.3752 0.3899 0.3899 0.4745 0.4745 0.5013 0.5013 0.5845 0.5845 0.6058 0.6058 0.8678 0.8678 0.9306 0.9306 4.5180 4.5180 4.5348 4.5348 4.6974 4.6974 4.7684 4.7684 5.8153 5.8153 5.8845 5.8845 5.9206 5.9206 6.0925 6.0925 6.2254 6.2254 6.4000 6.4000 6.4557 6.4557 6.5497 6.5497 7.7311 7.7311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2338 0.2125 ( 21664 PWs) bands (ev): -25.3112 -25.3112 -25.3108 -25.3108 -25.3102 -25.3102 -25.3097 -25.3097 -15.0104 -15.0104 -14.9983 -14.9983 -14.9880 -14.9880 -14.9698 -14.9698 -13.2346 -13.2346 -13.2164 -13.2164 -13.1972 -13.1972 -13.1904 -13.1904 -13.1285 -13.1285 -13.1026 -13.1026 -13.0819 -13.0819 -13.0730 -13.0730 -9.3124 -9.3124 -9.2579 -9.2579 -9.1844 -9.1844 -9.1473 -9.1473 -6.1821 -6.1821 -6.1151 -6.1151 -6.0650 -6.0650 -6.0119 -6.0119 -5.8817 -5.8817 -5.8497 -5.8497 -5.8292 -5.8292 -5.8123 -5.8123 -5.7954 -5.7954 -5.7815 -5.7815 -5.7456 -5.7456 -5.7395 -5.7395 -2.6182 -2.6182 -2.5916 -2.5916 -2.5282 -2.5282 -2.4907 -2.4907 -2.4429 -2.4429 -2.3896 -2.3896 -2.3499 -2.3499 -2.3048 -2.3048 -1.1958 -1.1958 -1.0991 -1.0991 -0.9653 -0.9653 -0.8203 -0.8203 -0.7337 -0.7337 -0.6738 -0.6738 -0.6213 -0.6213 -0.5729 -0.5729 -0.3793 -0.3793 -0.3127 -0.3127 -0.2755 -0.2755 -0.1690 -0.1690 0.0216 0.0216 0.1252 0.1252 0.1695 0.1695 0.2181 0.2181 0.3545 0.3545 0.4056 0.4056 0.4444 0.4444 0.4805 0.4805 0.6193 0.6193 0.6753 0.6753 0.7564 0.7564 0.8333 0.8333 4.5839 4.5839 4.6094 4.6094 4.6931 4.6931 4.7098 4.7098 5.9005 5.9005 5.9394 5.9394 5.9772 5.9772 6.1258 6.1258 6.2691 6.2691 6.3599 6.3599 6.4032 6.4032 6.4428 6.4428 7.9922 7.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 21674 PWs) bands (ev): -25.3114 -25.3114 -25.3109 -25.3109 -25.3100 -25.3100 -25.3095 -25.3095 -15.0003 -15.0003 -14.9771 -14.9771 -14.9757 -14.9757 -14.9635 -14.9635 -13.2681 -13.2681 -13.2315 -13.2315 -13.2109 -13.2109 -13.1961 -13.1961 -13.1492 -13.1492 -13.1109 -13.1109 -13.0916 -13.0916 -13.0804 -13.0804 -9.2762 -9.2762 -9.2473 -9.2473 -9.1588 -9.1588 -9.1314 -9.1314 -6.2509 -6.2509 -6.1699 -6.1699 -5.9691 -5.9691 -5.9595 -5.9595 -5.8930 -5.8930 -5.8820 -5.8820 -5.8683 -5.8683 -5.8310 -5.8310 -5.7433 -5.7433 -5.7376 -5.7376 -5.7338 -5.7338 -5.7238 -5.7238 -2.6510 -2.6510 -2.6270 -2.6270 -2.5325 -2.5325 -2.5191 -2.5191 -2.4231 -2.4231 -2.3712 -2.3712 -2.2717 -2.2717 -2.2554 -2.2554 -1.3257 -1.3257 -1.2509 -1.2509 -0.9217 -0.9217 -0.7694 -0.7694 -0.6963 -0.6963 -0.6654 -0.6654 -0.5766 -0.5766 -0.5172 -0.5172 -0.4281 -0.4281 -0.3777 -0.3777 -0.3123 -0.3123 -0.2504 -0.2504 0.0336 0.0336 0.0952 0.0952 0.1353 0.1353 0.1901 0.1901 0.3324 0.3324 0.3736 0.3736 0.4101 0.4101 0.4599 0.4599 0.7122 0.7122 0.8680 0.8680 0.8805 0.8805 0.9463 0.9463 4.4803 4.4803 4.5119 4.5119 4.6166 4.6166 4.6608 4.6608 5.8172 5.8172 5.9543 5.9543 6.0858 6.0858 6.0942 6.0942 6.1076 6.1076 6.2760 6.2760 6.4676 6.4676 6.5187 6.5187 7.9800 7.9800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2125 ( 21677 PWs) bands (ev): -25.3112 -25.3112 -25.3109 -25.3109 -25.3100 -25.3100 -25.3097 -25.3097 -14.9940 -14.9940 -14.9823 -14.9823 -14.9729 -14.9729 -14.9669 -14.9669 -13.2704 -13.2704 -13.2520 -13.2520 -13.2206 -13.2206 -13.2130 -13.2130 -13.1173 -13.1173 -13.0947 -13.0947 -13.0894 -13.0894 -13.0800 -13.0800 -9.2684 -9.2684 -9.2538 -9.2538 -9.1539 -9.1539 -9.1404 -9.1404 -6.2373 -6.2373 -6.1967 -6.1967 -5.9840 -5.9840 -5.9693 -5.9693 -5.9012 -5.9012 -5.8690 -5.8690 -5.8330 -5.8330 -5.8164 -5.8164 -5.7673 -5.7673 -5.7600 -5.7600 -5.7168 -5.7168 -5.7151 -5.7151 -2.6240 -2.6240 -2.5995 -2.5995 -2.5317 -2.5317 -2.5022 -2.5022 -2.4385 -2.4385 -2.4095 -2.4095 -2.2803 -2.2803 -2.2738 -2.2738 -1.2774 -1.2774 -1.2238 -1.2238 -0.9491 -0.9491 -0.8196 -0.8196 -0.6868 -0.6868 -0.6705 -0.6705 -0.5663 -0.5663 -0.4891 -0.4891 -0.4498 -0.4498 -0.3803 -0.3803 -0.2885 -0.2885 -0.2167 -0.2167 0.0159 0.0159 0.0541 0.0541 0.2060 0.2060 0.2427 0.2427 0.3202 0.3202 0.3958 0.3958 0.4143 0.4143 0.4453 0.4453 0.7366 0.7366 0.7854 0.7854 0.8207 0.8207 0.8748 0.8748 4.5286 4.5286 4.5856 4.5856 4.6224 4.6224 4.6433 4.6433 5.8141 5.8141 5.9409 5.9409 5.9897 5.9897 6.0229 6.0229 6.2100 6.2100 6.2660 6.2660 6.5312 6.5312 6.5552 6.5552 8.1750 8.1750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2338-0.0000 ( 21652 PWs) bands (ev): -25.3111 -25.3111 -25.3108 -25.3108 -25.3101 -25.3101 -25.3098 -25.3098 -14.9951 -14.9951 -14.9834 -14.9834 -14.9729 -14.9729 -14.9663 -14.9663 -13.2577 -13.2577 -13.2386 -13.2386 -13.2080 -13.2080 -13.1996 -13.1996 -13.1379 -13.1379 -13.1159 -13.1159 -13.0940 -13.0940 -13.0845 -13.0845 -9.2534 -9.2534 -9.2248 -9.2248 -9.1892 -9.1892 -9.1607 -9.1607 -6.1821 -6.1821 -6.1178 -6.1178 -6.0099 -6.0099 -5.9657 -5.9657 -5.8790 -5.8790 -5.8706 -5.8706 -5.8578 -5.8578 -5.8356 -5.8356 -5.7748 -5.7748 -5.7603 -5.7603 -5.7502 -5.7502 -5.7469 -5.7469 -2.6286 -2.6286 -2.6142 -2.6142 -2.5130 -2.5130 -2.4756 -2.4756 -2.4327 -2.4327 -2.3963 -2.3963 -2.3345 -2.3345 -2.3013 -2.3013 -1.2148 -1.2148 -1.1448 -1.1448 -0.9622 -0.9622 -0.8534 -0.8534 -0.7186 -0.7186 -0.6856 -0.6856 -0.5476 -0.5476 -0.4836 -0.4836 -0.4350 -0.4350 -0.3895 -0.3895 -0.2914 -0.2914 -0.2397 -0.2397 0.0332 0.0332 0.0715 0.0715 0.1130 0.1130 0.1496 0.1496 0.3363 0.3363 0.3557 0.3557 0.3934 0.3934 0.4217 0.4217 0.7437 0.7437 0.8126 0.8126 0.9179 0.9179 0.9421 0.9421 4.4556 4.4556 4.4740 4.4740 4.6812 4.6812 4.7107 4.7107 5.8735 5.8735 5.9861 5.9861 5.9942 5.9942 6.1210 6.1210 6.2009 6.2009 6.2665 6.2665 6.3358 6.3358 6.4170 6.4170 8.1145 8.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2338 0.2125 ( 21688 PWs) bands (ev): -25.3109 -25.3109 -25.3107 -25.3107 -25.3103 -25.3103 -25.3100 -25.3100 -14.9893 -14.9893 -14.9797 -14.9797 -14.9775 -14.9775 -14.9706 -14.9706 -13.2586 -13.2586 -13.2449 -13.2449 -13.2292 -13.2292 -13.2211 -13.2211 -13.1103 -13.1103 -13.0967 -13.0967 -13.0905 -13.0905 -13.0835 -13.0835 -9.2446 -9.2446 -9.2290 -9.2290 -9.1864 -9.1864 -9.1710 -9.1710 -6.1663 -6.1663 -6.1292 -6.1292 -6.0296 -6.0296 -6.0041 -6.0041 -5.8753 -5.8753 -5.8601 -5.8601 -5.8263 -5.8263 -5.8051 -5.8051 -5.7912 -5.7912 -5.7739 -5.7739 -5.7478 -5.7478 -5.7453 -5.7453 -2.5976 -2.5976 -2.5806 -2.5806 -2.5260 -2.5260 -2.4809 -2.4809 -2.4432 -2.4432 -2.4043 -2.4043 -2.3417 -2.3417 -2.3221 -2.3221 -1.1715 -1.1715 -1.1169 -1.1169 -0.9903 -0.9903 -0.9025 -0.9025 -0.6727 -0.6727 -0.6499 -0.6499 -0.5662 -0.5662 -0.5116 -0.5116 -0.4287 -0.4287 -0.3738 -0.3738 -0.3150 -0.3150 -0.2550 -0.2550 0.0281 0.0281 0.0587 0.0587 0.1604 0.1604 0.1856 0.1856 0.3156 0.3156 0.3644 0.3644 0.4461 0.4461 0.4554 0.4554 0.7447 0.7447 0.7729 0.7729 0.8310 0.8310 0.8597 0.8597 4.5328 4.5328 4.5601 4.5601 4.6543 4.6543 4.6725 4.6725 5.8438 5.8438 5.9284 5.9284 6.0025 6.0025 6.0423 6.0423 6.2455 6.2455 6.2970 6.2970 6.4064 6.4064 6.4498 6.4498 8.2780 8.2780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0996 ev ! total energy = -602.18846876 Ry Harris-Foulkes estimate = -602.18846876 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.81234838 Ry hartree contribution = 202.48021238 Ry xc contribution = -160.41104791 Ry ewald contribution = -335.44528485 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CBr3F.save init_run : 3.73s CPU 3.85s WALL ( 1 calls) electrons : 116.49s CPU 117.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.39s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 102.06s CPU 102.90s WALL ( 10 calls) sum_band : 13.77s CPU 13.92s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 0.34s CPU 0.36s WALL ( 10 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.20s WALL ( 252 calls) cegterg : 98.94s CPU 99.73s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.30s WALL ( 120 calls) addusdens : 0.36s CPU 0.36s WALL ( 10 calls) Called by *egterg: h_psi : 65.46s CPU 66.25s WALL ( 571 calls) s_psi : 3.68s CPU 3.68s WALL ( 571 calls) g_psi : 0.08s CPU 0.11s WALL ( 439 calls) cdiaghg : 19.12s CPU 19.19s WALL ( 547 calls) cegterg:over : 4.90s CPU 4.87s WALL ( 439 calls) cegterg:upda : 3.79s CPU 3.80s WALL ( 439 calls) cegterg:last : 1.55s CPU 1.54s WALL ( 120 calls) cdiaghg:chol : 0.89s CPU 0.93s WALL ( 547 calls) cdiaghg:inve : 0.74s CPU 0.72s WALL ( 547 calls) cdiaghg:para : 1.48s CPU 1.44s WALL ( 1094 calls) Called by h_psi: h_psi:vloc : 57.38s CPU 58.14s WALL ( 571 calls) h_psi:vnl : 7.83s CPU 7.89s WALL ( 571 calls) add_vuspsi : 3.45s CPU 3.48s WALL ( 571 calls) General routines calbec : 5.97s CPU 6.02s WALL ( 691 calls) fft : 0.29s CPU 0.33s WALL ( 304 calls) ffts : 0.08s CPU 0.06s WALL ( 80 calls) fftw : 64.47s CPU 65.54s WALL ( 229688 calls) interpolate : 0.16s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 32.97s CPU 33.42s WALL ( 230072 calls) PWSCF : 2m 7.64s CPU 2m11.39s WALL This run was terminated on: 5:56:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=