Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:59 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 85 85 22 7183 7183 962 Max 86 86 23 7190 7190 969 Sum 6153 6153 1609 517323 517323 69437 bravais-lattice index = 14 lattice parameter (alat) = 15.4924 a.u. unit-cell volume = 5352.2919 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 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)= 15.492352 celldm(2)= 1.005587 celldm(3)= 1.431424 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 1.005587 0.000000 ) a(3) = ( 0.000000 0.000000 1.431424 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.994444 -0.000000 ) b(3) = ( 0.000000 0.000000 0.698605 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( -0.7157120 ) 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 ) ( 0.5027933 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7157120 ) 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 ) ( 0.5027933 ) ( 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 ) ( 0.7157120 ) 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 ) ( 0.5027933 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7157120 ) 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 ) ( 0.5027933 ) ( 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= 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 0.2328683), wk = 0.0740741 k( 3) = ( 0.0000000 0.3314815 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3314815 0.2328683), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2328683), wk = 0.1481481 k( 7) = ( 0.3333333 0.3314815 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3314815 0.2328683), 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: 517323 G-vectors FFT dimensions: ( 90, 90, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.92 Mb ( 1830, 212) NL pseudopotentials 7.71 Mb ( 915, 552) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 7185) G-vector shells 0.03 Mb ( 3635) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.68 Mb ( 1830, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 3.57 Mb ( 552, 2, 212) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 175.84283, renormalised to 176.00000 Starting wfc are 208 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 11.6 secs per-process dynamical memory: 188.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 5.5 total cpu time spent up to now is 70.5 secs total energy = -1057.26693948 Ry Harris-Foulkes estimate = -1057.99364911 Ry estimated scf accuracy < 0.99930415 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 4.9 total cpu time spent up to now is 104.6 secs total energy = -1057.53353565 Ry Harris-Foulkes estimate = -1057.72825620 Ry estimated scf accuracy < 0.32577713 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.9 total cpu time spent up to now is 134.1 secs total energy = -1057.61779842 Ry Harris-Foulkes estimate = -1057.61930124 Ry estimated scf accuracy < 0.00627927 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 14.1 total cpu time spent up to now is 188.7 secs total energy = -1057.61958852 Ry Harris-Foulkes estimate = -1057.61944404 Ry estimated scf accuracy < 0.00021836 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 5.1 total cpu time spent up to now is 220.8 secs total energy = -1057.61964189 Ry Harris-Foulkes estimate = -1057.61963533 Ry estimated scf accuracy < 0.00001286 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-09, avg # of iterations = 3.9 total cpu time spent up to now is 254.5 secs total energy = -1057.61964784 Ry Harris-Foulkes estimate = -1057.61964893 Ry estimated scf accuracy < 0.00000323 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 281.2 secs total energy = -1057.61964883 Ry Harris-Foulkes estimate = -1057.61964875 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 321.1 secs total energy = -1057.61964890 Ry Harris-Foulkes estimate = -1057.61964889 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-12, avg # of iterations = 2.0 total cpu time spent up to now is 349.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 64715 PWs) bands (ev): -15.9112 -15.9112 -15.9084 -15.9084 -15.9065 -15.9065 -15.9046 -15.9046 -14.1258 -14.1258 -14.1238 -14.1238 -14.1231 -14.1231 -14.1197 -14.1197 -14.1131 -14.1131 -14.1079 -14.1079 -14.1059 -14.1059 -14.1052 -14.1052 -11.6940 -11.6940 -11.6895 -11.6895 -11.6892 -11.6892 -11.6638 -11.6638 -11.6204 -11.6204 -11.5638 -11.5638 -11.5617 -11.5617 -11.5616 -11.5616 -11.5252 -11.5252 -11.5243 -11.5243 -11.5236 -11.5236 -11.5227 -11.5227 -10.7454 -10.7454 -10.5257 -10.5257 -10.4085 -10.4085 -10.4069 -10.4069 -10.3986 -10.3986 -10.3895 -10.3895 -10.3878 -10.3878 -10.3812 -10.3812 -10.2904 -10.2904 -10.0454 -10.0454 -10.0442 -10.0442 -10.0423 -10.0423 -4.7739 -4.7739 -4.7021 -4.7021 -4.6766 -4.6766 -4.6703 -4.6703 -4.6624 -4.6624 -4.2091 -4.2091 -3.6635 -3.6635 -3.3003 -3.3003 -3.2848 -3.2848 -3.2598 -3.2598 -3.2419 -3.2419 -3.2344 -3.2344 -3.2241 -3.2241 -3.2164 -3.2164 -3.2028 -3.2028 -2.9497 -2.9497 -0.4254 -0.4254 -0.2338 -0.2338 -0.1624 -0.1624 -0.1330 -0.1330 -0.0838 -0.0838 -0.0495 -0.0495 0.9131 0.9131 1.1482 1.1482 1.1526 1.1526 1.1549 1.1549 1.3091 1.3091 1.3401 1.3401 1.5300 1.5300 1.5613 1.5613 1.5653 1.5653 1.5772 1.5772 1.6651 1.6651 1.7259 1.7259 1.7551 1.7551 1.7561 1.7561 1.7708 1.7708 1.8016 1.8016 1.8110 1.8110 1.8281 1.8281 1.9170 1.9170 1.9949 1.9949 2.0152 2.0152 2.0552 2.0552 2.1896 2.1896 2.2010 2.2010 2.2427 2.2427 2.2977 2.2977 2.3931 2.3931 2.6636 2.6636 3.2101 3.2101 3.8788 3.8788 4.5327 4.5327 5.3948 5.3948 5.9571 5.9571 6.1030 6.1030 6.3377 6.3377 6.6700 6.6700 7.4234 7.4234 8.2864 8.2864 8.3287 8.3287 8.4502 8.4502 8.5201 8.5201 8.6407 8.6407 8.8320 8.8320 8.8681 8.8681 8.8905 8.8905 8.9479 8.9479 9.1163 9.1163 9.1408 9.1410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329 ( 64657 PWs) bands (ev): -15.9105 -15.9105 -15.9091 -15.9091 -15.9061 -15.9061 -15.9051 -15.9051 -14.1244 -14.1244 -14.1239 -14.1239 -14.1216 -14.1216 -14.1166 -14.1166 -14.1160 -14.1160 -14.1106 -14.1106 -14.1058 -14.1058 -14.1056 -14.1056 -11.6894 -11.6894 -11.6893 -11.6893 -11.6760 -11.6760 -11.6408 -11.6408 -11.6392 -11.6392 -11.5909 -11.5909 -11.5617 -11.5617 -11.5616 -11.5616 -11.5250 -11.5250 -11.5246 -11.5246 -11.5234 -11.5234 -11.5229 -11.5229 -10.7188 -10.7188 -10.6332 -10.6332 -10.3977 -10.3977 -10.3956 -10.3956 -10.3871 -10.3871 -10.3833 -10.3833 -10.3710 -10.3710 -10.3164 -10.3164 -10.2640 -10.2640 -10.1071 -10.1071 -10.0438 -10.0438 -10.0428 -10.0428 -4.6953 -4.6953 -4.6837 -4.6837 -4.6749 -4.6749 -4.6653 -4.6653 -4.6454 -4.6454 -4.3735 -4.3735 -3.5292 -3.5292 -3.2887 -3.2887 -3.2719 -3.2719 -3.2643 -3.2643 -3.2432 -3.2432 -3.2425 -3.2425 -3.2329 -3.2329 -3.2240 -3.2240 -3.2141 -3.2141 -3.1653 -3.1653 -0.3259 -0.3259 -0.2587 -0.2587 -0.1231 -0.1231 -0.0987 -0.0987 0.2326 0.2326 0.3455 0.3455 0.9549 0.9549 0.9774 0.9774 1.0762 1.0762 1.0969 1.0969 1.2610 1.2610 1.3372 1.3372 1.3556 1.3556 1.4365 1.4365 1.5620 1.5620 1.6178 1.6178 1.6402 1.6402 1.7005 1.7005 1.7194 1.7194 1.7469 1.7469 1.7531 1.7531 1.7831 1.7831 1.8423 1.8423 1.9078 1.9078 1.9454 1.9454 1.9931 1.9931 2.0157 2.0157 2.0582 2.0582 2.1149 2.1149 2.1462 2.1462 2.1741 2.1741 2.2453 2.2453 2.3499 2.3499 2.4423 2.4423 3.2607 3.2607 3.4808 3.4808 4.9429 4.9429 5.2768 5.2768 6.2388 6.2388 6.5032 6.5032 6.6769 6.6769 7.0325 7.0325 7.6665 7.6665 7.8774 7.8774 8.1619 8.1619 8.3142 8.3142 8.4601 8.4601 8.5871 8.5871 8.6713 8.6713 8.9114 8.9114 8.9999 8.9999 9.0150 9.0150 9.0782 9.0783 9.1362 9.1363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3315-0.0000 ( 64642 PWs) bands (ev): -15.9099 -15.9099 -15.9076 -15.9076 -15.9074 -15.9074 -15.9055 -15.9055 -14.1241 -14.1241 -14.1211 -14.1211 -14.1194 -14.1194 -14.1191 -14.1191 -14.1116 -14.1116 -14.1109 -14.1109 -14.1103 -14.1103 -14.1080 -14.1080 -11.6857 -11.6857 -11.6706 -11.6706 -11.6623 -11.6623 -11.6622 -11.6622 -11.6056 -11.6056 -11.5993 -11.5993 -11.5992 -11.5992 -11.5772 -11.5772 -11.5248 -11.5248 -11.5240 -11.5240 -11.5239 -11.5239 -11.5231 -11.5231 -10.6918 -10.6918 -10.5443 -10.5443 -10.4941 -10.4941 -10.4248 -10.4248 -10.4077 -10.4077 -10.4049 -10.4049 -10.3030 -10.3030 -10.2984 -10.2984 -10.1684 -10.1684 -10.1276 -10.1276 -10.1273 -10.1273 -10.0747 -10.0747 -4.6899 -4.6899 -4.6752 -4.6752 -4.6709 -4.6709 -4.6643 -4.6643 -4.5398 -4.5398 -4.0038 -4.0038 -3.9705 -3.9705 -3.3918 -3.3918 -3.2709 -3.2709 -3.2634 -3.2634 -3.2414 -3.2414 -3.2343 -3.2343 -3.2266 -3.2266 -3.2188 -3.2188 -3.2117 -3.2117 -3.2094 -3.2094 -0.2616 -0.2616 -0.1372 -0.1372 0.0830 0.0830 0.1587 0.1587 0.3739 0.3739 0.3791 0.3791 0.8204 0.8204 0.9652 0.9652 0.9846 0.9846 1.0572 1.0572 1.0986 1.0986 1.2019 1.2019 1.3681 1.3681 1.4257 1.4257 1.4703 1.4703 1.5333 1.5333 1.5870 1.5870 1.6531 1.6531 1.6838 1.6838 1.7203 1.7203 1.7421 1.7421 1.7760 1.7760 1.7912 1.7912 1.8917 1.8917 1.9116 1.9116 1.9786 1.9786 2.0290 2.0290 2.0463 2.0463 2.0626 2.0626 2.1571 2.1571 2.1958 2.1958 2.2184 2.2184 2.3582 2.3582 2.5864 2.5864 2.7581 2.7581 3.1917 3.1917 5.2671 5.2671 5.9018 5.9018 6.3010 6.3010 6.6691 6.6691 6.9587 6.9587 7.4400 7.4400 7.6707 7.6707 7.9478 7.9478 8.0063 8.0063 8.4744 8.4744 8.5693 8.5693 8.7237 8.7237 8.8369 8.8369 8.8807 8.8807 8.9581 8.9581 8.9947 8.9947 9.0269 9.0269 9.1194 9.1194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3315 0.2329 ( 64634 PWs) bands (ev): -15.9093 -15.9093 -15.9080 -15.9080 -15.9071 -15.9071 -15.9060 -15.9060 -14.1214 -14.1214 -14.1196 -14.1196 -14.1187 -14.1187 -14.1180 -14.1180 -14.1144 -14.1144 -14.1124 -14.1124 -14.1103 -14.1103 -14.1097 -14.1097 -11.6665 -11.6665 -11.6623 -11.6623 -11.6622 -11.6622 -11.6488 -11.6488 -11.6264 -11.6264 -11.6022 -11.6022 -11.5993 -11.5993 -11.5992 -11.5992 -11.5246 -11.5246 -11.5242 -11.5242 -11.5238 -11.5238 -11.5234 -11.5234 -10.6688 -10.6688 -10.5942 -10.5942 -10.5327 -10.5327 -10.4932 -10.4932 -10.3073 -10.3073 -10.3021 -10.3021 -10.2983 -10.2983 -10.2723 -10.2723 -10.2074 -10.2074 -10.1310 -10.1310 -10.1274 -10.1274 -10.1270 -10.1270 -4.6849 -4.6849 -4.6761 -4.6761 -4.6711 -4.6711 -4.6669 -4.6669 -4.4205 -4.4205 -4.1401 -4.1401 -3.8782 -3.8782 -3.5758 -3.5758 -3.2685 -3.2685 -3.2563 -3.2563 -3.2475 -3.2475 -3.2366 -3.2366 -3.2328 -3.2328 -3.2229 -3.2229 -3.2139 -3.2139 -3.2115 -3.2115 0.0017 0.0017 0.1215 0.1215 0.1741 0.1741 0.2568 0.2568 0.3354 0.3354 0.4863 0.4863 0.8559 0.8559 0.9225 0.9225 0.9404 0.9404 0.9739 0.9739 1.0077 1.0077 1.0811 1.0811 1.4090 1.4090 1.4309 1.4309 1.4590 1.4590 1.4890 1.4890 1.5517 1.5517 1.5868 1.5868 1.6358 1.6358 1.6721 1.6721 1.7198 1.7198 1.7506 1.7506 1.7754 1.7754 1.8497 1.8497 1.9664 1.9664 1.9867 1.9867 2.0248 2.0248 2.0412 2.0412 2.1212 2.1212 2.1574 2.1574 2.1715 2.1715 2.2174 2.2174 2.3445 2.3445 2.4567 2.4567 2.6125 2.6125 2.8163 2.8163 5.7545 5.7545 6.1543 6.1543 6.5935 6.5935 7.0353 7.0353 7.1264 7.1264 7.3279 7.3279 7.4844 7.4844 8.0625 8.0625 8.0916 8.0916 8.2142 8.2142 8.4720 8.4720 8.6037 8.6037 8.7235 8.7235 8.8298 8.8298 8.8531 8.8531 8.9285 8.9285 9.0476 9.0476 9.0956 9.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 64700 PWs) bands (ev): -15.9099 -15.9099 -15.9078 -15.9078 -15.9072 -15.9072 -15.9055 -15.9055 -14.1241 -14.1241 -14.1211 -14.1211 -14.1194 -14.1194 -14.1191 -14.1191 -14.1116 -14.1116 -14.1109 -14.1109 -14.1103 -14.1103 -14.1080 -14.1080 -11.6857 -11.6857 -11.6706 -11.6706 -11.6623 -11.6623 -11.6622 -11.6622 -11.6056 -11.6056 -11.5992 -11.5992 -11.5992 -11.5992 -11.5773 -11.5773 -11.5248 -11.5248 -11.5240 -11.5240 -11.5239 -11.5239 -11.5231 -11.5231 -10.6924 -10.6924 -10.5460 -10.5460 -10.4949 -10.4949 -10.4276 -10.4276 -10.4079 -10.4079 -10.4052 -10.4052 -10.3012 -10.3012 -10.2953 -10.2953 -10.1686 -10.1686 -10.1268 -10.1268 -10.1262 -10.1262 -10.0747 -10.0747 -4.6887 -4.6887 -4.6726 -4.6726 -4.6694 -4.6694 -4.6640 -4.6640 -4.5429 -4.5429 -4.0048 -4.0048 -3.9718 -3.9718 -3.3905 -3.3905 -3.2750 -3.2750 -3.2598 -3.2598 -3.2416 -3.2416 -3.2393 -3.2393 -3.2221 -3.2221 -3.2184 -3.2184 -3.2130 -3.2130 -3.2067 -3.2067 -0.2605 -0.2605 -0.1365 -0.1365 0.0946 0.0946 0.1721 0.1721 0.3570 0.3570 0.3737 0.3737 0.7963 0.7963 0.9668 0.9668 0.9872 0.9872 1.0468 1.0468 1.0890 1.0890 1.2022 1.2022 1.3739 1.3739 1.4222 1.4222 1.4590 1.4590 1.5657 1.5657 1.5806 1.5806 1.6509 1.6509 1.6604 1.6604 1.7186 1.7186 1.7464 1.7464 1.7768 1.7768 1.8003 1.8003 1.8984 1.8984 1.9555 1.9555 1.9626 1.9626 2.0300 2.0300 2.0515 2.0515 2.0753 2.0753 2.1716 2.1716 2.2125 2.2125 2.2461 2.2461 2.3094 2.3094 2.5701 2.5701 2.7508 2.7508 3.1726 3.1726 5.2650 5.2650 5.8867 5.8867 6.3129 6.3129 6.6513 6.6513 6.9589 6.9589 7.4276 7.4276 7.6897 7.6897 7.9405 7.9405 8.0035 8.0035 8.4603 8.4603 8.5750 8.5750 8.6202 8.6202 8.8250 8.8250 8.8937 8.8937 8.9069 8.9069 8.9766 8.9766 9.0863 9.0863 9.2178 9.2179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2329 ( 64675 PWs) bands (ev): -15.9093 -15.9093 -15.9081 -15.9081 -15.9070 -15.9070 -15.9060 -15.9060 -14.1214 -14.1214 -14.1196 -14.1196 -14.1187 -14.1187 -14.1180 -14.1180 -14.1144 -14.1144 -14.1124 -14.1124 -14.1103 -14.1103 -14.1097 -14.1097 -11.6665 -11.6665 -11.6623 -11.6623 -11.6622 -11.6622 -11.6488 -11.6488 -11.6264 -11.6264 -11.6022 -11.6022 -11.5992 -11.5992 -11.5992 -11.5992 -11.5246 -11.5246 -11.5242 -11.5242 -11.5238 -11.5238 -11.5234 -11.5234 -10.6695 -10.6695 -10.5949 -10.5949 -10.5345 -10.5345 -10.4951 -10.4951 -10.3077 -10.3077 -10.2999 -10.2999 -10.2962 -10.2962 -10.2725 -10.2725 -10.2077 -10.2077 -10.1310 -10.1310 -10.1264 -10.1264 -10.1262 -10.1262 -4.6854 -4.6854 -4.6748 -4.6748 -4.6706 -4.6706 -4.6640 -4.6640 -4.4224 -4.4224 -4.1413 -4.1413 -3.8792 -3.8792 -3.5767 -3.5767 -3.2704 -3.2704 -3.2537 -3.2537 -3.2472 -3.2472 -3.2381 -3.2381 -3.2290 -3.2290 -3.2248 -3.2248 -3.2130 -3.2130 -3.2100 -3.2100 0.0059 0.0059 0.1314 0.1314 0.1778 0.1778 0.2565 0.2565 0.3290 0.3290 0.4713 0.4713 0.8275 0.8275 0.9138 0.9138 0.9453 0.9453 0.9610 0.9610 1.0054 1.0054 1.0746 1.0746 1.4069 1.4069 1.4402 1.4402 1.4584 1.4584 1.4979 1.4979 1.5488 1.5488 1.5900 1.5900 1.6492 1.6492 1.6730 1.6730 1.7201 1.7201 1.7526 1.7526 1.7951 1.7951 1.8830 1.8830 1.9713 1.9713 2.0086 2.0086 2.0451 2.0451 2.0713 2.0713 2.0995 2.0995 2.1537 2.1537 2.1774 2.1774 2.2260 2.2260 2.3103 2.3103 2.4402 2.4402 2.5880 2.5880 2.7826 2.7826 5.7511 5.7511 6.1446 6.1446 6.5999 6.5999 6.9978 6.9978 7.1447 7.1447 7.3148 7.3148 7.4866 7.4866 8.0362 8.0362 8.1047 8.1047 8.2446 8.2446 8.4447 8.4447 8.6052 8.6052 8.6641 8.6641 8.7712 8.7712 8.8551 8.8551 8.8934 8.8934 9.0555 9.0555 9.0813 9.0813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3315-0.0000 ( 64680 PWs) bands (ev): -15.9093 -15.9093 -15.9081 -15.9081 -15.9068 -15.9068 -15.9059 -15.9059 -14.1251 -14.1251 -14.1232 -14.1232 -14.1192 -14.1192 -14.1155 -14.1155 -14.1151 -14.1151 -14.1112 -14.1112 -14.1088 -14.1088 -14.1066 -14.1066 -11.6925 -11.6925 -11.6816 -11.6816 -11.6627 -11.6627 -11.6381 -11.6381 -11.6361 -11.6361 -11.6103 -11.6103 -11.5822 -11.5822 -11.5632 -11.5632 -11.5246 -11.5246 -11.5242 -11.5242 -11.5237 -11.5237 -11.5233 -11.5233 -10.6308 -10.6308 -10.5103 -10.5103 -10.4578 -10.4578 -10.4108 -10.4108 -10.4091 -10.4091 -10.3964 -10.3964 -10.3925 -10.3925 -10.3039 -10.3039 -10.2570 -10.2570 -10.1941 -10.1941 -10.0824 -10.0824 -10.0389 -10.0389 -4.6792 -4.6792 -4.6713 -4.6713 -4.6668 -4.6668 -4.6643 -4.6643 -4.3937 -4.3937 -4.1210 -4.1210 -3.8103 -3.8103 -3.5104 -3.5104 -3.2595 -3.2595 -3.2489 -3.2489 -3.2332 -3.2332 -3.2277 -3.2277 -3.2219 -3.2219 -3.2156 -3.2156 -3.2079 -3.2079 -3.2040 -3.2040 -0.2813 -0.2813 -0.1879 -0.1879 -0.1130 -0.1130 -0.0423 -0.0423 0.2441 0.2441 0.3759 0.3759 0.8910 0.8910 0.9295 0.9295 0.9752 0.9752 1.0570 1.0570 1.1017 1.1017 1.3163 1.3163 1.4653 1.4653 1.4882 1.4882 1.5571 1.5571 1.6020 1.6020 1.6315 1.6315 1.6432 1.6432 1.6774 1.6774 1.7180 1.7180 1.7478 1.7478 1.7723 1.7723 1.8023 1.8023 1.8407 1.8407 1.8932 1.8932 1.9284 1.9284 1.9529 1.9529 2.0123 2.0123 2.0515 2.0515 2.0909 2.0909 2.1879 2.1879 2.2136 2.2136 2.3694 2.3694 2.6249 2.6249 2.9266 2.9266 3.2733 3.2733 5.2150 5.2150 5.6726 5.6726 6.1458 6.1458 6.4753 6.4753 6.9447 6.9447 7.1120 7.1120 7.9197 7.9197 8.1959 8.1959 8.4611 8.4611 8.7156 8.7156 8.8134 8.8134 8.8630 8.8630 8.9649 8.9649 9.0573 9.0573 9.1366 9.1366 9.1742 9.1742 9.2093 9.2093 9.2331 9.2331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3315 0.2329 ( 64694 PWs) bands (ev): -15.9087 -15.9087 -15.9076 -15.9076 -15.9074 -15.9074 -15.9064 -15.9064 -14.1228 -14.1228 -14.1207 -14.1207 -14.1199 -14.1199 -14.1167 -14.1167 -14.1143 -14.1143 -14.1112 -14.1112 -14.1106 -14.1106 -14.1085 -14.1085 -11.6800 -11.6800 -11.6660 -11.6660 -11.6650 -11.6650 -11.6420 -11.6420 -11.6302 -11.6302 -11.6051 -11.6051 -11.6015 -11.6015 -11.5820 -11.5820 -11.5244 -11.5244 -11.5241 -11.5241 -11.5239 -11.5239 -11.5236 -11.5236 -10.6115 -10.6115 -10.5483 -10.5483 -10.4973 -10.4973 -10.4560 -10.4560 -10.3971 -10.3971 -10.3954 -10.3954 -10.3110 -10.3110 -10.2648 -10.2648 -10.2243 -10.2243 -10.1661 -10.1661 -10.1235 -10.1235 -10.0826 -10.0826 -4.6770 -4.6770 -4.6713 -4.6713 -4.6682 -4.6682 -4.6651 -4.6651 -4.2723 -4.2723 -3.9970 -3.9970 -3.9852 -3.9852 -3.6974 -3.6974 -3.2531 -3.2531 -3.2424 -3.2424 -3.2372 -3.2372 -3.2293 -3.2293 -3.2223 -3.2223 -3.2179 -3.2179 -3.2130 -3.2130 -3.2088 -3.2088 -0.1619 -0.1619 -0.0882 -0.0882 0.1533 0.1533 0.1989 0.1989 0.3301 0.3301 0.3546 0.3546 0.8383 0.8383 0.9188 0.9188 0.9683 0.9683 0.9910 0.9910 1.0725 1.0725 1.1049 1.1049 1.3944 1.3944 1.4413 1.4413 1.4749 1.4749 1.5231 1.5231 1.6038 1.6038 1.6569 1.6569 1.6632 1.6632 1.6949 1.6949 1.7250 1.7250 1.7424 1.7424 1.8070 1.8070 1.8296 1.8296 1.9223 1.9223 1.9575 1.9575 2.0118 2.0118 2.0396 2.0396 2.0675 2.0675 2.1343 2.1343 2.1786 2.1786 2.1941 2.1941 2.3701 2.3701 2.5654 2.5654 2.6751 2.6751 2.9134 2.9134 5.6213 5.6213 5.9516 5.9516 6.3124 6.3124 6.7895 6.7895 7.0067 7.0067 7.4249 7.4249 7.9475 7.9475 8.0330 8.0330 8.3232 8.3232 8.5033 8.5033 8.7372 8.7372 8.8273 8.8273 8.8965 8.8965 8.9497 8.9497 9.0133 9.0133 9.0915 9.0915 9.1536 9.1536 9.2303 9.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.2403 ev ! total energy = -1057.61964890 Ry Harris-Foulkes estimate = -1057.61964890 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -384.62890275 Ry hartree contribution = 264.78420895 Ry xc contribution = -258.93909092 Ry ewald contribution = -678.83586419 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsPbBr3.save init_run : 8.90s CPU 9.15s WALL ( 1 calls) electrons : 335.25s CPU 337.85s WALL ( 1 calls) Called by init_run: wfcinit : 7.56s CPU 7.66s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 297.32s CPU 298.65s WALL ( 10 calls) sum_band : 33.10s CPU 33.77s WALL ( 10 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 10 calls) v_h : 0.00s CPU 0.02s WALL ( 10 calls) v_xc : 0.21s CPU 0.20s WALL ( 10 calls) newd : 4.86s CPU 5.48s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.96s CPU 0.97s WALL ( 168 calls) cegterg : 280.57s CPU 281.81s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.69s WALL ( 80 calls) addusdens : 1.27s CPU 1.70s WALL ( 10 calls) Called by *egterg: h_psi : 170.09s CPU 171.22s WALL ( 493 calls) s_psi : 14.99s CPU 14.99s WALL ( 493 calls) g_psi : 0.54s CPU 0.54s WALL ( 405 calls) cdiaghg : 47.80s CPU 47.86s WALL ( 477 calls) cegterg:over : 20.04s CPU 20.08s WALL ( 405 calls) cegterg:upda : 20.42s CPU 20.43s WALL ( 405 calls) cegterg:last : 5.83s CPU 5.84s WALL ( 80 calls) cdiaghg:chol : 2.38s CPU 2.38s WALL ( 477 calls) cdiaghg:inve : 2.09s CPU 2.08s WALL ( 477 calls) cdiaghg:para : 4.09s CPU 4.10s WALL ( 954 calls) Called by h_psi: h_psi:vloc : 133.04s CPU 134.08s WALL ( 493 calls) h_psi:vnl : 36.08s CPU 36.14s WALL ( 493 calls) add_vuspsi : 18.08s CPU 18.09s WALL ( 493 calls) General routines calbec : 24.42s CPU 24.46s WALL ( 573 calls) fft : 0.50s CPU 0.54s WALL ( 192 calls) fftw : 149.97s CPU 151.50s WALL ( 224868 calls) Parallel routines fft_scatter : 83.80s CPU 84.60s WALL ( 225060 calls) PWSCF : 6m 5.19s CPU 6m12.51s WALL This run was terminated on: 4:21:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=