Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:41 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 27 7 2367 1175 177 Max 44 28 8 2378 1194 184 Sum 1581 989 285 85389 42677 6551 bravais-lattice index = 14 lattice parameter (alat) = 7.8991 a.u. unit-cell volume = 894.9337 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.899055 celldm(2)= 1.000000 celldm(3)= 1.815789 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.815789 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550725 ) 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 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. # 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 F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1835749), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1835749), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1835749), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1835749), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1835749), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1835749), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1835749), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1835749), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1835749), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1835749), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1835749), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1835749), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1835749), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1835749), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1835749), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 85389 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 42677 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 324, 68) NL pseudopotentials 0.31 Mb ( 162, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2370) G-vector shells 0.01 Mb ( 1135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 324, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 55.99789, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 5.7 secs total energy = -427.11053384 Ry Harris-Foulkes estimate = -427.68797077 Ry estimated scf accuracy < 0.73849452 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 2.2 total cpu time spent up to now is 9.0 secs total energy = -427.02820916 Ry Harris-Foulkes estimate = -427.80675451 Ry estimated scf accuracy < 1.87716605 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.0 secs total energy = -427.44001330 Ry Harris-Foulkes estimate = -427.51635246 Ry estimated scf accuracy < 0.22207553 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -427.46663454 Ry Harris-Foulkes estimate = -427.47249840 Ry estimated scf accuracy < 0.01381249 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 2.1 total cpu time spent up to now is 17.9 secs total energy = -427.46925462 Ry Harris-Foulkes estimate = -427.46946105 Ry estimated scf accuracy < 0.00056613 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.1 total cpu time spent up to now is 21.2 secs total energy = -427.46929222 Ry Harris-Foulkes estimate = -427.46941237 Ry estimated scf accuracy < 0.00027759 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 2.7 total cpu time spent up to now is 24.1 secs total energy = -427.46934567 Ry Harris-Foulkes estimate = -427.46934600 Ry estimated scf accuracy < 0.00000335 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 27.8 secs total energy = -427.46934660 Ry Harris-Foulkes estimate = -427.46934676 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.8 secs total energy = -427.46934671 Ry Harris-Foulkes estimate = -427.46934674 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.6 total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5337 PWs) bands (ev): -15.8932 -15.8932 -15.5218 -15.5218 -10.8583 -10.8583 -10.8467 -10.8467 -10.8445 -10.8445 -10.7864 -10.7864 -8.3258 -8.3258 -8.3150 -8.3150 -8.3033 -8.3033 -8.2750 -8.2750 -8.2491 -8.2491 -8.2087 -8.2087 -7.5946 -7.5946 -7.0732 -7.0732 -0.8895 -0.8895 0.4039 0.4039 1.8320 1.8320 1.9612 1.9612 3.0211 3.0211 3.2523 3.2523 3.3492 3.3492 3.8538 3.8538 4.0780 4.0780 4.4503 4.4503 4.7242 4.7242 4.8231 4.8231 5.3163 5.3163 5.8434 5.8434 9.3788 9.3788 9.8591 9.8591 11.8833 11.8833 12.0941 12.0941 12.7153 12.7156 12.7515 13.4031 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1836 ( 5332 PWs) bands (ev): -15.8931 -15.8931 -15.5218 -15.5218 -10.8593 -10.8593 -10.8453 -10.8453 -10.8444 -10.8444 -10.7865 -10.7865 -8.3228 -8.3228 -8.3142 -8.3142 -8.3044 -8.3044 -8.2747 -8.2747 -8.2503 -8.2503 -8.2087 -8.2087 -7.6047 -7.6047 -7.0685 -7.0685 -0.7136 -0.7136 0.1209 0.1209 1.8545 1.8545 1.9778 1.9778 3.0208 3.0208 3.2491 3.2491 3.3480 3.3480 3.7004 3.7004 4.1391 4.1391 4.5779 4.5779 4.6151 4.6151 5.0128 5.0128 5.4592 5.4592 6.0824 6.0824 8.6427 8.6427 9.8149 9.8149 11.7581 11.7581 11.9328 11.9328 12.8501 12.8503 12.8891 13.2285 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5352 PWs) bands (ev): -15.8560 -15.8560 -15.5557 -15.5557 -10.8559 -10.8559 -10.8461 -10.8461 -10.8365 -10.8365 -10.7858 -10.7858 -8.3229 -8.3229 -8.3095 -8.3095 -8.2976 -8.2976 -8.2741 -8.2741 -8.2566 -8.2566 -8.2055 -8.2055 -7.4755 -7.4755 -7.0491 -7.0491 -1.0271 -1.0271 0.0128 0.0128 1.9246 1.9246 2.0685 2.0685 2.8088 2.8088 3.1540 3.1540 3.2341 3.2341 3.4676 3.4676 3.9478 3.9478 4.6480 4.6480 4.9762 4.9762 5.0898 5.0898 5.6665 5.6665 5.8423 5.8423 9.4682 9.4682 9.9842 9.9842 11.1574 11.1574 11.8946 11.8946 11.9825 11.9825 12.6579 12.6579 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1836 ( 5348 PWs) bands (ev): -15.8560 -15.8560 -15.5557 -15.5557 -10.8570 -10.8570 -10.8459 -10.8459 -10.8353 -10.8353 -10.7856 -10.7856 -8.3239 -8.3239 -8.3115 -8.3115 -8.2951 -8.2951 -8.2732 -8.2732 -8.2527 -8.2527 -8.2055 -8.2055 -7.4887 -7.4887 -7.0443 -7.0443 -0.8613 -0.8613 -0.2305 -0.2305 1.9159 1.9159 2.0791 2.0791 2.8237 2.8237 3.1517 3.1517 3.2345 3.2345 3.4045 3.4045 4.2638 4.2638 4.6261 4.6261 4.8991 4.8991 5.1764 5.1764 5.6628 5.6628 5.8953 5.8953 9.0711 9.0711 9.8319 9.8319 10.9606 10.9606 11.7630 11.7630 12.2437 12.2437 12.5626 12.5626 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5320 PWs) bands (ev): -15.7605 -15.7605 -15.6458 -15.6458 -10.8518 -10.8518 -10.8479 -10.8479 -10.8132 -10.8132 -10.7919 -10.7919 -8.3064 -8.3064 -8.3038 -8.3038 -8.2929 -8.2929 -8.2746 -8.2746 -8.2476 -8.2476 -8.2167 -8.2167 -7.2291 -7.2291 -7.0613 -7.0613 -1.1085 -1.1085 -0.7123 -0.7123 2.0603 2.0603 2.3127 2.3127 2.4163 2.4163 2.8248 2.8248 3.0515 3.0515 3.0951 3.0951 4.4998 4.4998 5.0372 5.0372 5.0737 5.0737 5.4038 5.4038 5.5525 5.5525 6.0075 6.0075 9.2904 9.2904 9.6951 9.6951 10.8870 10.8870 11.2230 11.2230 11.9283 11.9283 12.1147 12.1147 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1836 ( 5338 PWs) bands (ev): -15.7605 -15.7605 -15.6458 -15.6458 -10.8526 -10.8526 -10.8484 -10.8484 -10.8122 -10.8122 -10.7912 -10.7912 -8.3152 -8.3152 -8.3123 -8.3123 -8.2778 -8.2778 -8.2647 -8.2647 -8.2490 -8.2490 -8.2181 -8.2181 -7.2383 -7.2383 -7.0610 -7.0610 -1.0395 -1.0395 -0.8168 -0.8168 2.1140 2.1140 2.4098 2.4098 2.4495 2.4495 2.8196 2.8196 2.9785 2.9785 3.0191 3.0191 4.6863 4.6863 5.0221 5.0221 5.0881 5.0881 5.4194 5.4194 5.4859 5.4859 5.9912 5.9912 9.1525 9.1525 9.6119 9.6119 10.7022 10.7022 11.2122 11.2122 11.5175 11.5175 12.0732 12.0732 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5349 PWs) bands (ev): -15.8251 -15.8251 -15.5821 -15.5821 -10.8514 -10.8514 -10.8415 -10.8415 -10.8355 -10.8355 -10.7855 -10.7855 -8.3200 -8.3200 -8.3086 -8.3086 -8.2920 -8.2920 -8.2876 -8.2876 -8.2519 -8.2519 -8.2043 -8.2043 -7.3641 -7.3641 -7.0165 -7.0165 -1.0670 -1.0670 -0.2110 -0.2110 1.7921 1.7921 2.3010 2.3010 2.6064 2.6064 2.8297 2.8297 3.3848 3.3848 3.4772 3.4772 3.9852 3.9852 4.1856 4.1856 4.9160 4.9160 5.4766 5.4766 5.6171 5.6171 5.8694 5.8694 9.6144 9.6144 9.8299 9.8299 11.3693 11.3693 11.4667 11.4667 12.0308 12.0308 12.3261 12.3261 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1836 ( 5342 PWs) bands (ev): -15.8250 -15.8250 -15.5821 -15.5821 -10.8523 -10.8523 -10.8420 -10.8420 -10.8338 -10.8338 -10.7855 -10.7855 -8.3216 -8.3216 -8.3070 -8.3070 -8.2874 -8.2874 -8.2859 -8.2859 -8.2532 -8.2532 -8.2048 -8.2048 -7.3770 -7.3770 -7.0122 -7.0122 -0.9331 -0.9331 -0.4104 -0.4104 1.8226 1.8226 2.3395 2.3395 2.5534 2.5534 2.8829 2.8829 3.3099 3.3099 3.4095 3.4095 4.0739 4.0739 4.5854 4.5854 4.8764 4.8764 5.4041 5.4041 5.5682 5.5682 5.8150 5.8150 9.2664 9.2664 9.8069 9.8069 11.1057 11.1057 11.3975 11.3975 11.9705 11.9705 12.3884 12.3884 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5357 PWs) bands (ev): -15.7464 -15.7464 -15.6536 -15.6536 -10.8473 -10.8473 -10.8418 -10.8418 -10.8192 -10.8192 -10.7885 -10.7885 -8.3354 -8.3354 -8.3085 -8.3085 -8.2854 -8.2854 -8.2741 -8.2741 -8.2382 -8.2382 -8.2117 -8.2117 -7.1434 -7.1434 -7.0047 -7.0047 -1.0399 -1.0399 -0.7058 -0.7058 1.7605 1.7605 2.0695 2.0695 2.6830 2.6830 2.7719 2.7719 3.1685 3.1685 3.2910 3.2910 4.1758 4.1758 4.6501 4.6501 4.8573 4.8573 5.2551 5.2551 5.4428 5.4428 5.5465 5.5465 9.4781 9.4781 10.0763 10.0763 11.1403 11.1403 11.3884 11.3884 11.8044 11.8044 12.6542 12.6542 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1836 ( 5349 PWs) bands (ev): -15.7464 -15.7464 -15.6536 -15.6536 -10.8469 -10.8469 -10.8423 -10.8423 -10.8183 -10.8183 -10.7889 -10.7889 -8.3325 -8.3325 -8.3016 -8.3016 -8.2878 -8.2878 -8.2769 -8.2769 -8.2410 -8.2410 -8.2095 -8.2095 -7.1509 -7.1509 -7.0043 -7.0043 -1.0023 -1.0023 -0.7998 -0.7998 1.8634 1.8634 2.1354 2.1354 2.6675 2.6675 2.7804 2.7804 3.1346 3.1346 3.3190 3.3190 4.1956 4.1956 4.6787 4.6787 4.8055 4.8055 5.1349 5.1349 5.4601 5.4601 5.6933 5.6933 9.0607 9.0607 9.9096 9.9096 11.0501 11.0501 11.3527 11.3527 11.9636 11.9636 12.5306 12.5306 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5350 PWs) bands (ev): -15.7126 -15.7126 -15.6771 -15.6771 -10.8426 -10.8426 -10.8393 -10.8393 -10.8108 -10.8108 -10.7905 -10.7905 -8.3602 -8.3602 -8.3448 -8.3448 -8.2611 -8.2611 -8.2547 -8.2547 -8.2339 -8.2339 -8.2074 -8.2074 -6.9888 -6.9888 -6.9318 -6.9318 -0.9129 -0.9129 -0.7800 -0.7800 1.7401 1.7401 2.0320 2.0320 2.4561 2.4561 2.9353 2.9353 3.1243 3.1243 3.5161 3.5161 3.5338 3.5338 3.8149 3.8149 4.7703 4.7703 4.9379 4.9379 5.2074 5.2074 5.4358 5.4358 9.6828 9.6828 10.1955 10.1955 11.2887 11.2887 11.5040 11.5040 12.3160 12.3160 12.6814 12.6814 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1836 ( 5367 PWs) bands (ev): -15.7126 -15.7126 -15.6771 -15.6771 -10.8408 -10.8408 -10.8378 -10.8378 -10.8122 -10.8122 -10.7922 -10.7922 -8.3524 -8.3524 -8.3371 -8.3371 -8.2697 -8.2697 -8.2577 -8.2577 -8.2373 -8.2373 -8.2051 -8.2051 -6.9924 -6.9924 -6.9322 -6.9322 -0.9335 -0.9335 -0.8396 -0.8396 1.7547 1.7547 1.9045 1.9045 2.6978 2.6978 3.1665 3.1665 3.2534 3.2534 3.5168 3.5168 3.6846 3.6846 4.0402 4.0402 4.4227 4.4227 4.6059 4.6059 5.1395 5.1395 5.2536 5.2536 9.4656 9.4656 10.3142 10.3142 11.1286 11.1286 11.7325 11.7325 12.3413 12.3413 12.4544 12.4544 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1836 ( 5348 PWs) bands (ev): -15.8560 -15.8560 -15.5557 -15.5557 -10.8570 -10.8570 -10.8459 -10.8459 -10.8353 -10.8353 -10.7856 -10.7856 -8.3239 -8.3239 -8.3115 -8.3115 -8.2951 -8.2951 -8.2732 -8.2732 -8.2527 -8.2527 -8.2055 -8.2055 -7.4887 -7.4887 -7.0443 -7.0443 -0.8613 -0.8613 -0.2305 -0.2305 1.9159 1.9159 2.0791 2.0791 2.8237 2.8237 3.1517 3.1517 3.2345 3.2345 3.4045 3.4045 4.2638 4.2638 4.6261 4.6261 4.8991 4.8991 5.1764 5.1764 5.6628 5.6628 5.8953 5.8953 9.0711 9.0711 9.8319 9.8319 10.9606 10.9606 11.7630 11.7630 12.2437 12.2437 12.5626 12.5626 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1836 ( 5338 PWs) bands (ev): -15.7605 -15.7605 -15.6458 -15.6458 -10.8526 -10.8526 -10.8484 -10.8484 -10.8122 -10.8122 -10.7912 -10.7912 -8.3152 -8.3152 -8.3123 -8.3123 -8.2778 -8.2778 -8.2647 -8.2647 -8.2490 -8.2490 -8.2181 -8.2181 -7.2383 -7.2383 -7.0610 -7.0610 -1.0395 -1.0395 -0.8168 -0.8168 2.1140 2.1140 2.4098 2.4098 2.4495 2.4495 2.8196 2.8196 2.9785 2.9785 3.0191 3.0191 4.6863 4.6863 5.0221 5.0221 5.0881 5.0881 5.4194 5.4194 5.4859 5.4859 5.9912 5.9912 9.1525 9.1525 9.6119 9.6119 10.7022 10.7022 11.2122 11.2122 11.5175 11.5175 12.0732 12.0732 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.0000 ( 5349 PWs) bands (ev): -15.8251 -15.8251 -15.5821 -15.5821 -10.8514 -10.8514 -10.8415 -10.8415 -10.8355 -10.8355 -10.7855 -10.7855 -8.3200 -8.3200 -8.3086 -8.3086 -8.2920 -8.2920 -8.2876 -8.2876 -8.2519 -8.2519 -8.2043 -8.2043 -7.3641 -7.3641 -7.0165 -7.0165 -1.0670 -1.0670 -0.2110 -0.2110 1.7921 1.7921 2.3010 2.3010 2.6064 2.6064 2.8297 2.8297 3.3848 3.3848 3.4772 3.4772 3.9852 3.9852 4.1856 4.1856 4.9160 4.9160 5.4766 5.4766 5.6171 5.6171 5.8694 5.8694 9.6144 9.6144 9.8299 9.8299 11.3693 11.3693 11.4667 11.4667 12.0308 12.0308 12.3261 12.3261 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1836 ( 5342 PWs) bands (ev): -15.8250 -15.8250 -15.5821 -15.5821 -10.8523 -10.8523 -10.8420 -10.8420 -10.8338 -10.8338 -10.7855 -10.7855 -8.3216 -8.3216 -8.3070 -8.3070 -8.2874 -8.2874 -8.2859 -8.2859 -8.2532 -8.2532 -8.2048 -8.2048 -7.3770 -7.3770 -7.0122 -7.0122 -0.9331 -0.9331 -0.4104 -0.4104 1.8226 1.8226 2.3395 2.3395 2.5534 2.5534 2.8829 2.8829 3.3099 3.3099 3.4095 3.4095 4.0739 4.0739 4.5854 4.5854 4.8764 4.8764 5.4041 5.4041 5.5682 5.5682 5.8150 5.8150 9.2664 9.2664 9.8069 9.8069 11.1057 11.1057 11.3975 11.3975 11.9705 11.9705 12.3884 12.3884 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 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1836 ( 5342 PWs) bands (ev): -15.8250 -15.8250 -15.5821 -15.5821 -10.8523 -10.8523 -10.8420 -10.8420 -10.8338 -10.8338 -10.7855 -10.7855 -8.3216 -8.3216 -8.3070 -8.3070 -8.2874 -8.2874 -8.2859 -8.2859 -8.2532 -8.2532 -8.2048 -8.2048 -7.3770 -7.3770 -7.0122 -7.0122 -0.9331 -0.9331 -0.4104 -0.4104 1.8226 1.8226 2.3395 2.3395 2.5534 2.5534 2.8829 2.8829 3.3099 3.3099 3.4095 3.4095 4.0739 4.0739 4.5854 4.5854 4.8764 4.8764 5.4041 5.4041 5.5682 5.5682 5.8150 5.8150 9.2664 9.2664 9.8069 9.8069 11.1057 11.1057 11.3975 11.3975 11.9705 11.9705 12.3884 12.3884 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 5357 PWs) bands (ev): -15.7464 -15.7464 -15.6536 -15.6536 -10.8473 -10.8473 -10.8418 -10.8418 -10.8192 -10.8192 -10.7885 -10.7885 -8.3354 -8.3354 -8.3085 -8.3085 -8.2854 -8.2854 -8.2741 -8.2741 -8.2382 -8.2382 -8.2117 -8.2117 -7.1434 -7.1434 -7.0047 -7.0047 -1.0399 -1.0399 -0.7058 -0.7058 1.7605 1.7605 2.0695 2.0695 2.6830 2.6830 2.7719 2.7719 3.1685 3.1685 3.2910 3.2910 4.1758 4.1758 4.6501 4.6501 4.8573 4.8573 5.2551 5.2551 5.4428 5.4428 5.5465 5.5465 9.4781 9.4781 10.0763 10.0763 11.1403 11.1403 11.3884 11.3884 11.8044 11.8044 12.6542 12.6542 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 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1836 ( 5349 PWs) bands (ev): -15.7464 -15.7464 -15.6536 -15.6536 -10.8469 -10.8469 -10.8423 -10.8423 -10.8183 -10.8183 -10.7889 -10.7889 -8.3325 -8.3325 -8.3016 -8.3016 -8.2878 -8.2878 -8.2769 -8.2769 -8.2410 -8.2410 -8.2095 -8.2095 -7.1509 -7.1509 -7.0043 -7.0043 -1.0023 -1.0023 -0.7998 -0.7998 1.8634 1.8634 2.1354 2.1354 2.6675 2.6675 2.7804 2.7804 3.1346 3.1346 3.3190 3.3190 4.1956 4.1956 4.6787 4.6787 4.8055 4.8055 5.1349 5.1349 5.4601 5.4601 5.6933 5.6933 9.0607 9.0607 9.9096 9.9096 11.0501 11.0501 11.3527 11.3527 11.9636 11.9636 12.5306 12.5306 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1836 ( 5349 PWs) bands (ev): -15.7464 -15.7464 -15.6536 -15.6536 -10.8469 -10.8469 -10.8423 -10.8423 -10.8183 -10.8183 -10.7889 -10.7889 -8.3325 -8.3325 -8.3016 -8.3016 -8.2878 -8.2878 -8.2769 -8.2769 -8.2410 -8.2410 -8.2095 -8.2095 -7.1509 -7.1509 -7.0043 -7.0043 -1.0023 -1.0023 -0.7998 -0.7998 1.8634 1.8634 2.1354 2.1354 2.6675 2.6675 2.7804 2.7804 3.1346 3.1346 3.3190 3.3190 4.1956 4.1956 4.6787 4.6787 4.8055 4.8055 5.1349 5.1349 5.4601 5.4601 5.6933 5.6933 9.0607 9.0607 9.9096 9.9096 11.0501 11.0501 11.3527 11.3527 11.9636 11.9636 12.5306 12.5306 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 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1836 ( 5349 PWs) bands (ev): -15.7464 -15.7464 -15.6536 -15.6536 -10.8469 -10.8469 -10.8423 -10.8423 -10.8183 -10.8183 -10.7889 -10.7889 -8.3325 -8.3325 -8.3016 -8.3016 -8.2878 -8.2878 -8.2769 -8.2769 -8.2410 -8.2410 -8.2095 -8.2095 -7.1509 -7.1509 -7.0043 -7.0043 -1.0023 -1.0023 -0.7998 -0.7998 1.8634 1.8634 2.1354 2.1354 2.6675 2.6675 2.7804 2.7804 3.1346 3.1346 3.3190 3.3190 4.1956 4.1956 4.6787 4.6787 4.8055 4.8055 5.1349 5.1349 5.4601 5.4601 5.6933 5.6933 9.0607 9.0607 9.9096 9.9096 11.0501 11.0501 11.3527 11.3527 11.9636 11.9636 12.5306 12.5306 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.0000 ( 5350 PWs) bands (ev): -15.7126 -15.7126 -15.6771 -15.6771 -10.8426 -10.8426 -10.8393 -10.8393 -10.8108 -10.8108 -10.7905 -10.7905 -8.3602 -8.3602 -8.3448 -8.3448 -8.2611 -8.2611 -8.2547 -8.2547 -8.2339 -8.2339 -8.2074 -8.2074 -6.9888 -6.9888 -6.9318 -6.9318 -0.9129 -0.9129 -0.7800 -0.7800 1.7401 1.7401 2.0320 2.0320 2.4561 2.4561 2.9353 2.9353 3.1243 3.1243 3.5161 3.5161 3.5338 3.5338 3.8149 3.8149 4.7703 4.7703 4.9379 4.9379 5.2074 5.2074 5.4358 5.4358 9.6828 9.6828 10.1955 10.1955 11.2887 11.2887 11.5040 11.5040 12.3160 12.3160 12.6814 12.6814 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1836 ( 5367 PWs) bands (ev): -15.7126 -15.7126 -15.6771 -15.6771 -10.8408 -10.8408 -10.8378 -10.8378 -10.8122 -10.8122 -10.7922 -10.7922 -8.3524 -8.3524 -8.3371 -8.3371 -8.2697 -8.2697 -8.2577 -8.2577 -8.2373 -8.2373 -8.2051 -8.2051 -6.9924 -6.9924 -6.9322 -6.9322 -0.9335 -0.9335 -0.8396 -0.8396 1.7547 1.7547 1.9045 1.9045 2.6978 2.6978 3.1665 3.1665 3.2534 3.2534 3.5168 3.5168 3.6846 3.6846 4.0402 4.0402 4.4227 4.4227 4.6059 4.6059 5.1395 5.1395 5.2536 5.2536 9.4656 9.4656 10.3142 10.3142 11.1286 11.1286 11.7325 11.7325 12.3413 12.3413 12.4544 12.4544 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 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1836 ( 5367 PWs) bands (ev): -15.7126 -15.7126 -15.6771 -15.6771 -10.8408 -10.8408 -10.8378 -10.8378 -10.8122 -10.8122 -10.7922 -10.7922 -8.3524 -8.3524 -8.3371 -8.3371 -8.2697 -8.2697 -8.2577 -8.2577 -8.2373 -8.2373 -8.2051 -8.2051 -6.9924 -6.9924 -6.9322 -6.9322 -0.9335 -0.9335 -0.8396 -0.8396 1.7547 1.7547 1.9045 1.9045 2.6978 2.6978 3.1665 3.1665 3.2534 3.2534 3.5168 3.5168 3.6846 3.6846 4.0402 4.0402 4.4227 4.4227 4.6059 4.6059 5.1395 5.1395 5.2536 5.2536 9.4656 9.4656 10.3142 10.3142 11.1286 11.1286 11.7325 11.7325 12.3413 12.3413 12.4544 12.4544 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9270 ev ! total energy = -427.46934672 Ry Harris-Foulkes estimate = -427.46934672 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.57053258 Ry hartree contribution = 120.84965843 Ry xc contribution = -101.18132458 Ry ewald contribution = -275.56714800 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbBrF.save init_run : 1.05s CPU 1.15s WALL ( 1 calls) electrons : 29.40s CPU 30.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 0.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.48s CPU 25.48s WALL ( 10 calls) sum_band : 4.26s CPU 4.31s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.58s CPU 0.61s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 504 calls) cegterg : 23.43s CPU 23.73s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.62s WALL ( 240 calls) addusdens : 0.42s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 14.89s CPU 15.12s WALL ( 800 calls) s_psi : 0.91s CPU 0.87s WALL ( 800 calls) g_psi : 0.07s CPU 0.04s WALL ( 536 calls) cdiaghg : 5.25s CPU 5.23s WALL ( 776 calls) cegterg:over : 1.00s CPU 1.04s WALL ( 536 calls) cegterg:upda : 0.69s CPU 0.75s WALL ( 536 calls) cegterg:last : 0.32s CPU 0.34s WALL ( 240 calls) cdiaghg:chol : 0.32s CPU 0.31s WALL ( 776 calls) cdiaghg:inve : 0.17s CPU 0.19s WALL ( 776 calls) cdiaghg:para : 0.36s CPU 0.33s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 12.56s CPU 12.90s WALL ( 800 calls) h_psi:vnl : 2.23s CPU 2.12s WALL ( 800 calls) add_vuspsi : 0.92s CPU 1.01s WALL ( 800 calls) General routines calbec : 1.66s CPU 1.50s WALL ( 1040 calls) fft : 0.09s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 13.93s CPU 14.38s WALL ( 198224 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 5.48s CPU 6.00s WALL ( 198633 calls) PWSCF : 33.66s CPU 38.47s WALL This run was terminated on: 16: 3:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=