Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0:48 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 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 41 26 7 2151 1072 163 Max 42 27 8 2164 1097 168 Sum 1489 949 277 77557 38977 5973 bravais-lattice index = 14 lattice parameter (alat) = 7.7290 a.u. unit-cell volume = 813.9138 (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)= 7.728979 celldm(2)= 1.000000 celldm(3)= 1.762836 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 1.762836 ) 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 0.567268 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) Cl 7.00 35.45300 Cl( 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 0.1890892), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1890892), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1890892), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1890892), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1890892), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1890892), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1890892), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1890892), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1890892), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1890892), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1890892), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1890892), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1890892), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1890892), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1890892), 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: 77557 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 38977 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 298, 68) NL pseudopotentials 0.37 Mb ( 149, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2164) G-vector shells 0.01 Mb ( 1088) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 298, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99793, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 7.0 secs total energy = -436.12221673 Ry Harris-Foulkes estimate = -437.01689519 Ry estimated scf accuracy < 1.09557903 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.4 total cpu time spent up to now is 10.8 secs total energy = -434.43339956 Ry Harris-Foulkes estimate = -437.65215180 Ry estimated scf accuracy < 11.71301019 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.9 total cpu time spent up to now is 14.3 secs total energy = -436.70762692 Ry Harris-Foulkes estimate = -436.79805914 Ry estimated scf accuracy < 0.44207096 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 1.1 total cpu time spent up to now is 16.9 secs total energy = -436.68633530 Ry Harris-Foulkes estimate = -436.72854561 Ry estimated scf accuracy < 0.19414258 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 19.4 secs total energy = -436.65922296 Ry Harris-Foulkes estimate = -436.69315754 Ry estimated scf accuracy < 0.06958274 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.6 secs total energy = -436.67551170 Ry Harris-Foulkes estimate = -436.67681280 Ry estimated scf accuracy < 0.00435230 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-06, avg # of iterations = 3.9 total cpu time spent up to now is 26.1 secs total energy = -436.67593711 Ry Harris-Foulkes estimate = -436.67605859 Ry estimated scf accuracy < 0.00025050 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 2.8 total cpu time spent up to now is 29.8 secs total energy = -436.67600660 Ry Harris-Foulkes estimate = -436.67601487 Ry estimated scf accuracy < 0.00003371 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.7 secs total energy = -436.67600758 Ry Harris-Foulkes estimate = -436.67600987 Ry estimated scf accuracy < 0.00000527 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.6 secs total energy = -436.67600889 Ry Harris-Foulkes estimate = -436.67600899 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 2.6 total cpu time spent up to now is 38.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4863 PWs) bands (ev): -13.0832 -13.0832 -12.9984 -12.9984 -11.6939 -11.6939 -11.2342 -11.2342 -10.9992 -10.9992 -10.9990 -10.9990 -10.9477 -10.9477 -9.4684 -9.4684 -8.6106 -8.6106 -8.4579 -8.4579 -8.4395 -8.4395 -8.4139 -8.4139 -8.3945 -8.3945 -7.3720 -7.3720 -2.7949 -2.7949 -0.0073 -0.0073 0.1850 0.1850 1.5417 1.5417 3.0718 3.0718 3.6878 3.6878 3.9816 3.9816 5.1170 5.1170 5.1641 5.1641 5.2499 5.2499 5.2759 5.2759 5.3286 5.3286 5.3898 5.3898 5.4408 5.4408 8.4805 8.4805 9.7234 9.7234 10.1776 10.1776 10.9152 10.9152 12.7252 12.7252 13.5010 13.5010 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 0.1891 ( 4899 PWs) bands (ev): -13.0633 -13.0633 -13.0158 -13.0158 -11.6990 -11.6990 -11.2342 -11.2342 -10.9991 -10.9991 -10.9949 -10.9949 -10.9519 -10.9519 -9.4687 -9.4687 -8.6099 -8.6099 -8.4530 -8.4530 -8.4394 -8.4394 -8.4197 -8.4197 -8.3956 -8.3956 -7.3719 -7.3719 -2.7734 -2.7734 -0.0020 -0.0020 0.1900 0.1900 1.5203 1.5203 3.0714 3.0714 3.6801 3.6801 3.9791 3.9791 4.5225 4.5225 5.0898 5.0898 5.1897 5.1897 5.4543 5.4543 5.5157 5.5157 5.6324 5.6324 5.8308 5.8308 7.9556 7.9556 9.9030 9.9030 10.1498 10.1498 10.9624 10.9624 12.7875 12.7875 13.5009 13.5010 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 ( 4869 PWs) bands (ev): -13.0618 -13.0618 -12.9973 -12.9973 -11.6419 -11.6419 -11.2690 -11.2690 -10.9996 -10.9996 -10.9901 -10.9901 -10.8165 -10.8165 -9.5995 -9.5995 -8.5811 -8.5811 -8.4719 -8.4719 -8.4291 -8.4291 -8.3898 -8.3898 -8.3457 -8.3457 -7.4770 -7.4770 -2.7665 -2.7665 0.2631 0.2631 0.4427 0.4427 0.7106 0.7106 2.6991 2.6991 3.2881 3.2881 3.7040 3.7040 4.7509 4.7509 5.2386 5.2386 5.3483 5.3483 5.3849 5.3849 5.5453 5.5453 5.5947 5.5947 5.6577 5.6577 8.9470 8.9470 9.9224 9.9224 10.7451 10.7451 11.2318 11.2318 12.2769 12.2769 13.4080 13.4080 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 0.1891 ( 4851 PWs) bands (ev): -13.0477 -13.0477 -13.0091 -13.0091 -11.6457 -11.6457 -11.2692 -11.2692 -10.9980 -10.9980 -10.9903 -10.9903 -10.8184 -10.8184 -9.5995 -9.5995 -8.5807 -8.5807 -8.4715 -8.4715 -8.4276 -8.4276 -8.3913 -8.3913 -8.3477 -8.3477 -7.4767 -7.4767 -2.7515 -2.7515 0.2709 0.2709 0.4511 0.4511 0.6957 0.6957 2.6816 2.6816 3.2876 3.2876 3.7593 3.7593 4.4749 4.4749 5.2060 5.2060 5.3409 5.3409 5.4692 5.4692 5.5192 5.5192 5.7017 5.7017 5.8744 5.8744 8.6594 8.6594 10.1300 10.1300 10.6941 10.6941 11.1479 11.1479 12.2962 12.2962 13.4091 13.4091 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 ( 4860 PWs) bands (ev): -13.0239 -13.0239 -13.0016 -13.0016 -11.5165 -11.5165 -11.3756 -11.3756 -10.9937 -10.9937 -10.9869 -10.9869 -10.4310 -10.4310 -9.9538 -9.9538 -8.5391 -8.5391 -8.5052 -8.5052 -8.3956 -8.3956 -8.3804 -8.3804 -8.1423 -8.1423 -7.7977 -7.7977 -2.2323 -2.2323 -0.9321 -0.9321 0.9842 0.9842 1.1424 1.1424 1.9530 1.9530 2.1890 2.1890 3.6678 3.6678 4.1530 4.1530 5.4219 5.4219 5.4543 5.4543 5.4595 5.4595 5.5616 5.5616 5.9661 5.9661 5.9966 5.9966 9.7484 9.7484 10.2359 10.2359 11.3080 11.3080 11.8518 11.8518 12.3202 12.3202 13.0450 13.0450 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 0.1891 ( 4857 PWs) bands (ev): -13.0194 -13.0194 -13.0043 -13.0043 -11.5181 -11.5181 -11.3760 -11.3760 -10.9931 -10.9931 -10.9872 -10.9872 -10.4321 -10.4321 -9.9540 -9.9540 -8.5392 -8.5392 -8.5057 -8.5057 -8.3953 -8.3953 -8.3806 -8.3806 -8.1427 -8.1427 -7.7973 -7.7973 -2.2277 -2.2277 -0.9372 -0.9372 0.9947 0.9947 1.1524 1.1524 1.9541 1.9541 2.1915 2.1915 3.7033 3.7033 4.0804 4.0804 5.3822 5.3822 5.4825 5.4825 5.5362 5.5362 5.5872 5.5872 5.8946 5.8946 6.0045 6.0045 9.7886 9.7886 10.3232 10.3232 11.2328 11.2328 11.7273 11.7273 12.0720 12.0720 12.8969 12.8969 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 ( 4858 PWs) bands (ev): -13.0468 -13.0468 -12.9973 -12.9973 -11.6123 -11.6123 -11.3045 -11.3045 -10.9965 -10.9965 -10.9645 -10.9645 -10.6982 -10.6982 -9.6838 -9.6838 -8.5501 -8.5501 -8.4461 -8.4461 -8.4384 -8.4384 -8.3862 -8.3862 -8.2898 -8.2898 -7.5160 -7.5160 -2.9062 -2.9062 -0.1100 -0.1100 0.0001 0.0001 1.3898 1.3898 2.1306 2.1306 3.0587 3.0587 4.1871 4.1871 4.6974 4.6974 5.1527 5.1527 5.2697 5.2697 5.4604 5.4604 5.5821 5.5821 5.7100 5.7100 5.7474 5.7474 9.0181 9.0181 10.0052 10.0052 11.1286 11.1286 11.6618 11.6618 12.2341 12.2341 12.8299 12.8299 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 0.1891 ( 4865 PWs) bands (ev): -13.0367 -13.0367 -13.0052 -13.0052 -11.6147 -11.6147 -11.3047 -11.3047 -10.9968 -10.9968 -10.9645 -10.9645 -10.6993 -10.6993 -9.6835 -9.6835 -8.5502 -8.5502 -8.4466 -8.4466 -8.4378 -8.4378 -8.3875 -8.3875 -8.2901 -8.2901 -7.5153 -7.5153 -2.8986 -2.8986 -0.1213 -0.1213 0.0138 0.0138 1.3980 1.3980 2.1142 2.1142 3.1364 3.1364 4.1820 4.1820 4.4517 4.4517 5.1865 5.1865 5.4194 5.4194 5.4482 5.4482 5.5446 5.5446 5.7428 5.7428 5.7720 5.7720 9.0197 9.0197 10.0864 10.0864 10.8674 10.8674 11.7082 11.7082 12.2682 12.2682 12.6998 12.6998 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 ( 4868 PWs) bands (ev): -13.0194 -13.0194 -13.0019 -13.0019 -11.5312 -11.5312 -11.3994 -11.3994 -10.9849 -10.9849 -10.9567 -10.9567 -10.3502 -10.3502 -9.9296 -9.9296 -8.5087 -8.5087 -8.4658 -8.4658 -8.3995 -8.3995 -8.3802 -8.3802 -8.0790 -8.0790 -7.7389 -7.7389 -2.6930 -2.6930 -1.6201 -1.6201 0.3924 0.3924 1.2746 1.2746 2.5658 2.5658 3.1566 3.1566 3.8629 3.8629 4.1442 4.1442 5.2366 5.2366 5.3651 5.3651 5.4758 5.4758 5.4998 5.4998 5.7870 5.7870 5.8221 5.8221 9.5604 9.5604 10.4070 10.4070 11.4839 11.4839 12.2647 12.2647 12.5198 12.5198 12.8896 12.8896 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 0.1891 ( 4859 PWs) bands (ev): -13.0161 -13.0161 -13.0037 -13.0037 -11.5313 -11.5313 -11.3996 -11.3996 -10.9865 -10.9865 -10.9572 -10.9572 -10.3503 -10.3503 -9.9292 -9.9292 -8.5102 -8.5102 -8.4660 -8.4660 -8.4005 -8.4005 -8.3803 -8.3803 -8.0778 -8.0778 -7.7377 -7.7377 -2.6945 -2.6945 -1.6283 -1.6283 0.4106 0.4106 1.2780 1.2780 2.5720 2.5720 3.1961 3.1961 3.9133 3.9133 4.1437 4.1437 5.2406 5.2406 5.3658 5.3658 5.4222 5.4222 5.5088 5.5088 5.6882 5.6882 5.7924 5.7924 9.6741 9.6741 10.4278 10.4278 11.4627 11.4627 12.0900 12.0900 12.4130 12.4130 12.7608 12.7608 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 ( 4838 PWs) bands (ev): -13.0105 -13.0105 -13.0042 -13.0042 -11.5262 -11.5262 -11.4638 -11.4638 -10.9624 -10.9624 -10.9364 -10.9364 -10.1418 -10.1418 -9.9499 -9.9499 -8.4584 -8.4584 -8.4155 -8.4155 -8.4034 -8.4034 -8.3824 -8.3824 -7.8712 -7.8712 -7.6906 -7.6906 -3.2268 -3.2268 -2.7898 -2.7898 0.6520 0.6520 1.1214 1.1214 3.0489 3.0489 3.6129 3.6129 4.0161 4.0161 4.6563 4.6563 4.8897 4.8897 4.9578 4.9578 5.4847 5.4847 5.5208 5.5208 5.7120 5.7120 5.7603 5.7603 9.8519 9.8519 10.4065 10.4065 11.6534 11.6534 12.1896 12.1896 13.0178 13.0178 13.1992 13.1992 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 0.1891 ( 4863 PWs) bands (ev): -13.0092 -13.0092 -13.0044 -13.0044 -11.5250 -11.5250 -11.4631 -11.4631 -10.9655 -10.9655 -10.9387 -10.9387 -10.1404 -10.1404 -9.9486 -9.9486 -8.4620 -8.4620 -8.4184 -8.4184 -8.4031 -8.4031 -8.3818 -8.3818 -7.8684 -7.8684 -7.6881 -7.6881 -3.2321 -3.2321 -2.7967 -2.7967 0.6519 0.6519 1.0970 1.0970 3.2089 3.2089 3.7382 3.7382 4.0480 4.0480 4.6567 4.6567 5.0474 5.0474 5.1124 5.1124 5.2415 5.2415 5.3670 5.3670 5.4817 5.4817 5.6008 5.6008 9.9360 9.9360 10.3952 10.3952 11.9318 11.9318 12.2147 12.2147 12.9765 12.9765 13.1106 13.1106 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 0.1891 ( 4851 PWs) bands (ev): -13.0477 -13.0477 -13.0091 -13.0091 -11.6457 -11.6457 -11.2692 -11.2692 -10.9980 -10.9980 -10.9903 -10.9903 -10.8184 -10.8184 -9.5995 -9.5995 -8.5807 -8.5807 -8.4715 -8.4715 -8.4276 -8.4276 -8.3913 -8.3913 -8.3477 -8.3477 -7.4767 -7.4767 -2.7515 -2.7515 0.2709 0.2709 0.4511 0.4511 0.6957 0.6957 2.6816 2.6816 3.2876 3.2876 3.7593 3.7593 4.4749 4.4749 5.2060 5.2060 5.3409 5.3409 5.4692 5.4692 5.5192 5.5192 5.7017 5.7017 5.8744 5.8744 8.6594 8.6594 10.1300 10.1300 10.6941 10.6941 11.1479 11.1479 12.2962 12.2962 13.4091 13.4091 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 0.1891 ( 4857 PWs) bands (ev): -13.0194 -13.0194 -13.0043 -13.0043 -11.5181 -11.5181 -11.3760 -11.3760 -10.9931 -10.9931 -10.9872 -10.9872 -10.4321 -10.4321 -9.9540 -9.9540 -8.5392 -8.5392 -8.5057 -8.5057 -8.3953 -8.3953 -8.3806 -8.3806 -8.1427 -8.1427 -7.7973 -7.7973 -2.2277 -2.2277 -0.9372 -0.9372 0.9947 0.9947 1.1524 1.1524 1.9541 1.9541 2.1915 2.1915 3.7033 3.7033 4.0804 4.0804 5.3822 5.3822 5.4825 5.4825 5.5362 5.5362 5.5872 5.5872 5.8946 5.8946 6.0045 6.0045 9.7886 9.7886 10.3232 10.3232 11.2328 11.2328 11.7273 11.7273 12.0720 12.0720 12.8969 12.8969 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 ( 4858 PWs) bands (ev): -13.0468 -13.0468 -12.9973 -12.9973 -11.6123 -11.6123 -11.3045 -11.3045 -10.9965 -10.9965 -10.9645 -10.9645 -10.6982 -10.6982 -9.6838 -9.6838 -8.5501 -8.5501 -8.4461 -8.4461 -8.4384 -8.4384 -8.3862 -8.3862 -8.2898 -8.2898 -7.5160 -7.5160 -2.9062 -2.9062 -0.1100 -0.1100 0.0001 0.0001 1.3898 1.3898 2.1306 2.1306 3.0587 3.0587 4.1871 4.1871 4.6974 4.6974 5.1527 5.1527 5.2697 5.2697 5.4604 5.4604 5.5821 5.5821 5.7100 5.7100 5.7474 5.7474 9.0181 9.0181 10.0052 10.0052 11.1286 11.1286 11.6618 11.6618 12.2341 12.2341 12.8299 12.8299 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 0.1891 ( 4865 PWs) bands (ev): -13.0367 -13.0367 -13.0052 -13.0052 -11.6147 -11.6147 -11.3047 -11.3047 -10.9968 -10.9968 -10.9645 -10.9645 -10.6993 -10.6993 -9.6835 -9.6835 -8.5502 -8.5502 -8.4466 -8.4466 -8.4378 -8.4378 -8.3875 -8.3875 -8.2901 -8.2901 -7.5153 -7.5153 -2.8986 -2.8986 -0.1213 -0.1213 0.0138 0.0138 1.3980 1.3980 2.1142 2.1142 3.1364 3.1364 4.1819 4.1819 4.4517 4.4517 5.1866 5.1866 5.4194 5.4194 5.4482 5.4482 5.5446 5.5446 5.7428 5.7428 5.7720 5.7720 9.0197 9.0197 10.0864 10.0864 10.8674 10.8674 11.7082 11.7082 12.2682 12.2682 12.6998 12.6998 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 0.1891 ( 4865 PWs) bands (ev): -13.0367 -13.0367 -13.0052 -13.0052 -11.6147 -11.6147 -11.3047 -11.3047 -10.9968 -10.9968 -10.9645 -10.9645 -10.6993 -10.6993 -9.6835 -9.6835 -8.5502 -8.5502 -8.4466 -8.4466 -8.4378 -8.4378 -8.3875 -8.3875 -8.2901 -8.2901 -7.5153 -7.5153 -2.8986 -2.8986 -0.1213 -0.1213 0.0138 0.0138 1.3980 1.3980 2.1142 2.1142 3.1364 3.1364 4.1819 4.1819 4.4517 4.4517 5.1866 5.1866 5.4194 5.4194 5.4482 5.4482 5.5446 5.5446 5.7428 5.7428 5.7720 5.7720 9.0197 9.0197 10.0864 10.0864 10.8674 10.8674 11.7082 11.7082 12.2682 12.2682 12.6998 12.6998 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 ( 4868 PWs) bands (ev): -13.0194 -13.0194 -13.0019 -13.0019 -11.5312 -11.5312 -11.3994 -11.3994 -10.9849 -10.9849 -10.9567 -10.9567 -10.3502 -10.3502 -9.9296 -9.9296 -8.5087 -8.5087 -8.4658 -8.4658 -8.3995 -8.3995 -8.3802 -8.3802 -8.0790 -8.0790 -7.7389 -7.7389 -2.6930 -2.6930 -1.6201 -1.6201 0.3924 0.3924 1.2746 1.2746 2.5658 2.5658 3.1566 3.1566 3.8629 3.8629 4.1442 4.1442 5.2366 5.2366 5.3651 5.3651 5.4758 5.4758 5.4998 5.4998 5.7870 5.7870 5.8221 5.8221 9.5604 9.5604 10.4070 10.4070 11.4839 11.4839 12.2647 12.2647 12.5198 12.5198 12.8896 12.8896 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 0.1891 ( 4859 PWs) bands (ev): -13.0161 -13.0161 -13.0037 -13.0037 -11.5313 -11.5313 -11.3996 -11.3996 -10.9865 -10.9865 -10.9572 -10.9572 -10.3503 -10.3503 -9.9292 -9.9292 -8.5102 -8.5102 -8.4660 -8.4660 -8.4005 -8.4005 -8.3803 -8.3803 -8.0778 -8.0778 -7.7377 -7.7377 -2.6945 -2.6945 -1.6283 -1.6283 0.4106 0.4106 1.2780 1.2780 2.5720 2.5720 3.1961 3.1961 3.9133 3.9133 4.1437 4.1437 5.2406 5.2406 5.3658 5.3658 5.4222 5.4222 5.5088 5.5088 5.6882 5.6882 5.7924 5.7924 9.6741 9.6741 10.4278 10.4278 11.4627 11.4627 12.0900 12.0900 12.4130 12.4130 12.7608 12.7608 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 0.1891 ( 4859 PWs) bands (ev): -13.0161 -13.0161 -13.0037 -13.0037 -11.5313 -11.5313 -11.3996 -11.3996 -10.9865 -10.9865 -10.9572 -10.9572 -10.3503 -10.3503 -9.9292 -9.9292 -8.5102 -8.5102 -8.4660 -8.4660 -8.4005 -8.4005 -8.3803 -8.3803 -8.0778 -8.0778 -7.7377 -7.7377 -2.6945 -2.6945 -1.6283 -1.6283 0.4106 0.4106 1.2780 1.2780 2.5720 2.5720 3.1961 3.1961 3.9132 3.9132 4.1437 4.1437 5.2406 5.2406 5.3658 5.3658 5.4222 5.4222 5.5088 5.5088 5.6882 5.6882 5.7924 5.7924 9.6741 9.6741 10.4278 10.4278 11.4627 11.4627 12.0900 12.0900 12.4130 12.4130 12.7608 12.7608 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 0.1891 ( 4859 PWs) bands (ev): -13.0161 -13.0161 -13.0037 -13.0037 -11.5313 -11.5313 -11.3996 -11.3996 -10.9865 -10.9865 -10.9572 -10.9572 -10.3503 -10.3503 -9.9292 -9.9292 -8.5102 -8.5102 -8.4660 -8.4660 -8.4005 -8.4005 -8.3803 -8.3803 -8.0778 -8.0778 -7.7377 -7.7377 -2.6945 -2.6945 -1.6283 -1.6283 0.4106 0.4106 1.2780 1.2780 2.5720 2.5720 3.1961 3.1961 3.9132 3.9132 4.1437 4.1437 5.2406 5.2406 5.3658 5.3658 5.4222 5.4222 5.5088 5.5088 5.6882 5.6882 5.7924 5.7924 9.6741 9.6741 10.4278 10.4278 11.4627 11.4627 12.0900 12.0900 12.4129 12.4130 12.7608 12.7608 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 ( 4838 PWs) bands (ev): -13.0105 -13.0105 -13.0042 -13.0042 -11.5262 -11.5262 -11.4638 -11.4638 -10.9624 -10.9624 -10.9364 -10.9364 -10.1418 -10.1418 -9.9499 -9.9499 -8.4584 -8.4584 -8.4155 -8.4155 -8.4034 -8.4034 -8.3824 -8.3824 -7.8712 -7.8712 -7.6906 -7.6906 -3.2268 -3.2268 -2.7898 -2.7898 0.6520 0.6520 1.1214 1.1214 3.0489 3.0489 3.6129 3.6129 4.0161 4.0161 4.6563 4.6563 4.8897 4.8897 4.9578 4.9578 5.4847 5.4847 5.5208 5.5208 5.7120 5.7120 5.7603 5.7603 9.8519 9.8519 10.4065 10.4065 11.6534 11.6534 12.1896 12.1896 13.0178 13.0178 13.1992 13.1992 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 0.1891 ( 4863 PWs) bands (ev): -13.0092 -13.0092 -13.0044 -13.0044 -11.5250 -11.5250 -11.4631 -11.4631 -10.9655 -10.9655 -10.9387 -10.9387 -10.1404 -10.1404 -9.9486 -9.9486 -8.4620 -8.4620 -8.4184 -8.4184 -8.4031 -8.4031 -8.3818 -8.3818 -7.8684 -7.8684 -7.6881 -7.6881 -3.2321 -3.2321 -2.7967 -2.7967 0.6519 0.6519 1.0970 1.0970 3.2089 3.2089 3.7382 3.7382 4.0480 4.0480 4.6567 4.6567 5.0474 5.0474 5.1124 5.1124 5.2415 5.2415 5.3670 5.3670 5.4817 5.4817 5.6008 5.6008 9.9360 9.9360 10.3952 10.3952 11.9318 11.9318 12.2147 12.2147 12.9765 12.9765 13.1106 13.1106 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 0.1891 ( 4863 PWs) bands (ev): -13.0092 -13.0092 -13.0044 -13.0044 -11.5250 -11.5250 -11.4631 -11.4631 -10.9655 -10.9655 -10.9387 -10.9387 -10.1404 -10.1404 -9.9486 -9.9486 -8.4620 -8.4620 -8.4184 -8.4184 -8.4031 -8.4031 -8.3818 -8.3818 -7.8684 -7.8684 -7.6881 -7.6881 -3.2321 -3.2321 -2.7967 -2.7967 0.6519 0.6519 1.0970 1.0970 3.2089 3.2089 3.7382 3.7382 4.0480 4.0480 4.6567 4.6567 5.0474 5.0474 5.1124 5.1124 5.2415 5.2415 5.3670 5.3670 5.4817 5.4817 5.6008 5.6008 9.9360 9.9360 10.3952 10.3952 11.9318 11.9318 12.2147 12.2147 12.9765 12.9765 13.1106 13.1106 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 6.8685 ev ! total energy = -436.67600895 Ry Harris-Foulkes estimate = -436.67600895 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.44092795 Ry hartree contribution = 110.54484596 Ry xc contribution = -105.89541000 Ry ewald contribution = -291.88451696 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PbClF.save init_run : 1.14s CPU 1.33s WALL ( 1 calls) electrons : 34.31s CPU 35.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.89s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.57s CPU 28.25s WALL ( 11 calls) sum_band : 5.68s CPU 5.77s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.02s CPU 1.02s WALL ( 12 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 552 calls) cegterg : 25.85s CPU 26.31s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.20s WALL ( 264 calls) addusdens : 0.67s CPU 0.68s WALL ( 11 calls) Called by *egterg: h_psi : 16.12s CPU 16.48s WALL ( 944 calls) s_psi : 1.37s CPU 1.35s WALL ( 944 calls) g_psi : 0.05s CPU 0.04s WALL ( 656 calls) cdiaghg : 6.26s CPU 6.22s WALL ( 920 calls) cegterg:over : 0.94s CPU 0.94s WALL ( 656 calls) cegterg:upda : 0.63s CPU 0.69s WALL ( 656 calls) cegterg:last : 0.28s CPU 0.32s WALL ( 264 calls) cdiaghg:chol : 0.39s CPU 0.37s WALL ( 920 calls) cdiaghg:inve : 0.18s CPU 0.22s WALL ( 920 calls) cdiaghg:para : 0.37s CPU 0.39s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 13.11s CPU 13.44s WALL ( 944 calls) h_psi:vnl : 2.92s CPU 2.98s WALL ( 944 calls) add_vuspsi : 1.51s CPU 1.58s WALL ( 944 calls) General routines calbec : 2.00s CPU 1.93s WALL ( 1208 calls) fft : 0.12s CPU 0.12s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 14.93s CPU 15.29s WALL ( 208572 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 6.76s CPU 6.80s WALL ( 209020 calls) PWSCF : 39.06s CPU 42.01s WALL This run was terminated on: 17: 1:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=