Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0:42 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 3.7 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 = 2.8 total cpu time spent up to now is 6.8 secs total energy = -436.71020690 Ry Harris-Foulkes estimate = -437.30365882 Ry estimated scf accuracy < 0.76562625 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.3 secs total energy = -436.71349651 Ry Harris-Foulkes estimate = -437.38246932 Ry estimated scf accuracy < 1.52538047 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -437.05233816 Ry Harris-Foulkes estimate = -437.11725894 Ry estimated scf accuracy < 0.17667952 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -437.07613063 Ry Harris-Foulkes estimate = -437.07970703 Ry estimated scf accuracy < 0.00828769 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.7 total cpu time spent up to now is 19.8 secs total energy = -437.07806870 Ry Harris-Foulkes estimate = -437.07829611 Ry estimated scf accuracy < 0.00067760 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.1 total cpu time spent up to now is 23.1 secs total energy = -437.07810179 Ry Harris-Foulkes estimate = -437.07817864 Ry estimated scf accuracy < 0.00016282 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -437.07813870 Ry Harris-Foulkes estimate = -437.07814104 Ry estimated scf accuracy < 0.00000780 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -437.07814079 Ry Harris-Foulkes estimate = -437.07814085 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.4 total cpu time spent up to now is 32.7 secs total energy = -437.07814082 Ry Harris-Foulkes estimate = -437.07814083 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.7 total cpu time spent up to now is 36.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4863 PWs) bands (ev): -15.8590 -15.8590 -15.4185 -15.4185 -10.5203 -10.5203 -10.5166 -10.5166 -10.5084 -10.5084 -10.4482 -10.4482 -8.0311 -8.0311 -7.9944 -7.9944 -7.9728 -7.9728 -7.9457 -7.9457 -7.9081 -7.9081 -7.8738 -7.8738 -7.5641 -7.5641 -6.9864 -6.9864 -0.7504 -0.7504 0.8962 0.8962 1.8869 1.8869 2.0132 2.0132 3.1459 3.1459 3.4248 3.4248 3.5208 3.5208 4.0238 4.0238 4.0912 4.0912 4.3700 4.3700 4.4811 4.4811 4.7876 4.7876 4.9629 4.9629 5.6295 5.6295 9.9682 9.9682 10.4292 10.4292 12.4907 12.4908 12.7950 12.7950 13.1945 13.1946 14.1389 14.1390 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): -15.8588 -15.8588 -15.4185 -15.4185 -10.5230 -10.5230 -10.5164 -10.5164 -10.5049 -10.5049 -10.4485 -10.4485 -8.0231 -8.0231 -7.9930 -7.9930 -7.9793 -7.9793 -7.9448 -7.9448 -7.9107 -7.9107 -7.8738 -7.8738 -7.5720 -7.5720 -6.9879 -6.9879 -0.5187 -0.5187 0.4972 0.4972 1.9171 1.9171 2.0384 2.0384 3.1455 3.1455 3.4179 3.4179 3.5192 3.5192 3.7215 3.7215 4.1578 4.1578 4.3166 4.3166 4.7678 4.7678 4.9749 4.9749 5.1055 5.1055 5.8379 5.8379 9.2508 9.2508 10.3693 10.3693 12.3330 12.3331 12.6015 12.6015 13.4165 13.4165 13.8946 13.8948 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): -15.8152 -15.8152 -15.4589 -15.4589 -10.5190 -10.5190 -10.5135 -10.5135 -10.4996 -10.4996 -10.4462 -10.4462 -8.0246 -8.0246 -7.9859 -7.9859 -7.9661 -7.9661 -7.9442 -7.9442 -7.9246 -7.9246 -7.8683 -7.8683 -7.4380 -7.4380 -6.9758 -6.9758 -0.8755 -0.8755 0.4039 0.4039 1.9859 1.9859 2.1335 2.1335 2.9184 2.9184 3.2915 3.2915 3.3503 3.3503 3.6096 3.6096 4.0936 4.0936 4.5424 4.5424 4.8742 4.8742 4.9607 4.9607 5.4649 5.4649 5.6288 5.6288 10.0016 10.0016 10.5145 10.5145 11.7309 11.7309 12.4467 12.4467 12.6228 12.6228 13.2369 13.2369 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): -15.8150 -15.8150 -15.4589 -15.4589 -10.5211 -10.5211 -10.5141 -10.5141 -10.4963 -10.4963 -10.4458 -10.4458 -8.0226 -8.0226 -7.9899 -7.9899 -7.9634 -7.9634 -7.9440 -7.9440 -7.9151 -7.9151 -7.8685 -7.8685 -7.4566 -7.4566 -6.9755 -6.9755 -0.6723 -0.6723 0.0925 0.0925 1.9918 1.9918 2.1521 2.1521 2.9291 2.9291 3.3028 3.3028 3.3737 3.3737 3.4856 3.4856 4.3557 4.3557 4.4959 4.4959 4.9070 4.9070 5.0666 5.0666 5.4536 5.4536 5.7069 5.7069 9.6340 9.6340 10.3412 10.3412 11.5207 11.5207 12.3337 12.3337 12.7806 12.7806 13.1399 13.1399 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): -15.7023 -15.7023 -15.5663 -15.5663 -10.5166 -10.5166 -10.5133 -10.5133 -10.4731 -10.4731 -10.4503 -10.4503 -7.9867 -7.9867 -7.9776 -7.9776 -7.9719 -7.9719 -7.9494 -7.9494 -7.9135 -7.9135 -7.8795 -7.8795 -7.1888 -7.1888 -7.0118 -7.0118 -0.9125 -0.9125 -0.4421 -0.4421 2.1356 2.1356 2.3985 2.3985 2.5167 2.5167 2.9573 2.9573 3.1742 3.1742 3.2310 3.2310 4.6703 4.6703 4.8318 4.8318 5.0009 5.0009 5.1286 5.1286 5.7115 5.7115 5.8898 5.8898 9.7318 9.7318 10.0945 10.0945 11.4540 11.4540 11.7777 11.7777 12.5363 12.5363 12.6947 12.6947 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): -15.7022 -15.7022 -15.5662 -15.5662 -10.5180 -10.5180 -10.5143 -10.5143 -10.4709 -10.4709 -10.4489 -10.4489 -8.0015 -8.0015 -7.9913 -7.9913 -7.9465 -7.9465 -7.9274 -7.9274 -7.9165 -7.9165 -7.8832 -7.8832 -7.2048 -7.2048 -7.0151 -7.0151 -0.8348 -0.8348 -0.5658 -0.5658 2.2016 2.2016 2.5065 2.5065 2.5444 2.5444 2.9535 2.9535 3.1146 3.1146 3.1406 3.1406 4.7580 4.7580 4.9101 4.9101 5.0296 5.0296 5.1487 5.1487 5.6187 5.6187 5.9076 5.9076 9.5976 9.5976 9.9847 9.9847 11.2744 11.2744 11.7316 11.7316 12.1694 12.1694 12.6678 12.6678 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): -15.7786 -15.7786 -15.4903 -15.4903 -10.5143 -10.5143 -10.5115 -10.5115 -10.4950 -10.4950 -10.4448 -10.4448 -8.0199 -8.0199 -7.9964 -7.9964 -7.9721 -7.9721 -7.9506 -7.9506 -7.9160 -7.9160 -7.8634 -7.8634 -7.3156 -7.3156 -6.9481 -6.9481 -0.9069 -0.9069 0.1366 0.1366 1.8461 1.8461 2.3754 2.3754 2.6993 2.6993 2.8937 2.8937 3.5548 3.5548 3.6448 3.6448 4.0478 4.0478 4.2493 4.2493 4.8393 4.8393 5.2547 5.2547 5.5859 5.5859 5.6855 5.6855 10.0789 10.0789 10.3431 10.3431 11.9132 11.9132 12.1161 12.1161 12.5793 12.5793 12.8082 12.8082 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): -15.7785 -15.7785 -15.4904 -15.4904 -10.5157 -10.5157 -10.5122 -10.5122 -10.4919 -10.4919 -10.4449 -10.4449 -8.0205 -8.0205 -7.9861 -7.9861 -7.9679 -7.9679 -7.9507 -7.9507 -7.9188 -7.9188 -7.8648 -7.8648 -7.3343 -7.3343 -6.9470 -6.9470 -0.7487 -0.7487 -0.1139 -0.1139 1.8964 1.8964 2.4263 2.4263 2.6315 2.6315 3.0010 3.0010 3.3994 3.3994 3.5779 3.5779 4.0882 4.0882 4.7496 4.7496 4.8109 4.8109 5.1643 5.1643 5.5326 5.5326 5.6688 5.6688 9.7812 9.7812 10.2569 10.2569 11.6673 11.6673 11.9402 11.9402 12.4677 12.4677 12.9534 12.9534 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): -15.6854 -15.6854 -15.5754 -15.5754 -10.5132 -10.5132 -10.5094 -10.5094 -10.4766 -10.4766 -10.4452 -10.4452 -8.0448 -8.0448 -8.0045 -8.0045 -7.9537 -7.9537 -7.9388 -7.9388 -7.8967 -7.8967 -7.8687 -7.8687 -7.0894 -7.0894 -6.9443 -6.9443 -0.8450 -0.8450 -0.4448 -0.4448 1.8140 1.8140 2.1319 2.1319 2.7813 2.7813 2.8738 2.8738 3.3186 3.3186 3.4448 3.4448 4.2169 4.2169 4.6139 4.6139 4.8917 4.8917 5.2005 5.2005 5.3706 5.3706 5.6016 5.6016 9.9484 9.9484 10.4106 10.4106 11.6841 11.6841 11.9884 11.9884 12.3181 12.3181 13.1639 13.1639 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): -15.6854 -15.6854 -15.5754 -15.5754 -10.5121 -10.5121 -10.5103 -10.5103 -10.4750 -10.4750 -10.4460 -10.4460 -8.0377 -8.0377 -7.9930 -7.9930 -7.9593 -7.9593 -7.9422 -7.9422 -7.9020 -7.9020 -7.8640 -7.8640 -7.1020 -7.1020 -6.9463 -6.9463 -0.8069 -0.8069 -0.5608 -0.5608 1.9313 1.9313 2.2002 2.2002 2.7771 2.7771 2.8993 2.8993 3.2697 3.2697 3.4834 3.4834 4.2245 4.2245 4.6729 4.6729 4.9061 4.9061 5.0829 5.0829 5.4027 5.4027 5.6233 5.6233 9.5671 9.5671 10.2625 10.2625 11.6540 11.6540 11.8096 11.8096 12.4757 12.4757 13.0386 13.0386 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): -15.6452 -15.6452 -15.6032 -15.6032 -10.5118 -10.5118 -10.5101 -10.5101 -10.4632 -10.4632 -10.4444 -10.4444 -8.0864 -8.0864 -8.0639 -8.0639 -7.9208 -7.9208 -7.9167 -7.9167 -7.8859 -7.8859 -7.8595 -7.8595 -6.9193 -6.9193 -6.8586 -6.8586 -0.7169 -0.7169 -0.5571 -0.5571 1.7848 1.7848 2.0844 2.0844 2.5453 2.5453 3.0066 3.0066 3.2741 3.2741 3.6827 3.6827 3.6973 3.6973 3.8555 3.8555 4.7813 4.7813 4.9295 4.9295 5.2589 5.2589 5.4600 5.4600 10.1966 10.1966 10.6626 10.6626 11.9805 11.9805 12.1331 12.1331 12.7872 12.7872 13.0857 13.0857 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): -15.6453 -15.6453 -15.6032 -15.6032 -10.5090 -10.5090 -10.5071 -10.5071 -10.4653 -10.4653 -10.4477 -10.4477 -8.0735 -8.0735 -8.0515 -8.0515 -7.9344 -7.9344 -7.9192 -7.9192 -7.8939 -7.8939 -7.8557 -7.8557 -6.9254 -6.9254 -6.8602 -6.8602 -0.7501 -0.7501 -0.6365 -0.6365 1.7983 1.7983 1.9362 1.9362 2.8424 2.8424 3.3187 3.3187 3.4152 3.4152 3.6967 3.6967 3.7984 3.7984 4.1867 4.1867 4.4488 4.4488 4.6708 4.6708 5.1025 5.1025 5.1478 5.1478 9.9455 9.9455 10.6565 10.6565 11.7958 11.7958 12.2677 12.2677 12.9421 12.9421 13.0046 13.0046 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): -15.8150 -15.8150 -15.4589 -15.4589 -10.5211 -10.5211 -10.5141 -10.5141 -10.4963 -10.4963 -10.4458 -10.4458 -8.0226 -8.0226 -7.9899 -7.9899 -7.9634 -7.9634 -7.9440 -7.9440 -7.9151 -7.9151 -7.8685 -7.8685 -7.4566 -7.4566 -6.9755 -6.9755 -0.6723 -0.6723 0.0925 0.0925 1.9918 1.9918 2.1521 2.1521 2.9291 2.9291 3.3028 3.3028 3.3737 3.3737 3.4856 3.4856 4.3557 4.3557 4.4959 4.4959 4.9070 4.9070 5.0666 5.0666 5.4536 5.4536 5.7069 5.7069 9.6340 9.6340 10.3412 10.3412 11.5207 11.5207 12.3337 12.3337 12.7805 12.7805 13.1399 13.1399 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): -15.7022 -15.7022 -15.5662 -15.5662 -10.5180 -10.5180 -10.5143 -10.5143 -10.4709 -10.4709 -10.4489 -10.4489 -8.0015 -8.0015 -7.9913 -7.9913 -7.9465 -7.9465 -7.9274 -7.9274 -7.9165 -7.9165 -7.8832 -7.8832 -7.2048 -7.2048 -7.0151 -7.0151 -0.8348 -0.8348 -0.5658 -0.5658 2.2016 2.2016 2.5065 2.5065 2.5444 2.5444 2.9535 2.9535 3.1147 3.1147 3.1406 3.1406 4.7580 4.7580 4.9101 4.9101 5.0296 5.0296 5.1487 5.1487 5.6187 5.6187 5.9076 5.9076 9.5976 9.5976 9.9847 9.9847 11.2744 11.2744 11.7316 11.7316 12.1694 12.1694 12.6678 12.6678 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): -15.7786 -15.7786 -15.4903 -15.4903 -10.5143 -10.5143 -10.5115 -10.5115 -10.4950 -10.4950 -10.4448 -10.4448 -8.0199 -8.0199 -7.9964 -7.9964 -7.9721 -7.9721 -7.9506 -7.9506 -7.9160 -7.9160 -7.8634 -7.8634 -7.3156 -7.3156 -6.9481 -6.9481 -0.9069 -0.9069 0.1366 0.1366 1.8461 1.8461 2.3754 2.3754 2.6993 2.6993 2.8937 2.8937 3.5548 3.5548 3.6448 3.6448 4.0478 4.0478 4.2493 4.2493 4.8393 4.8393 5.2547 5.2547 5.5859 5.5859 5.6855 5.6855 10.0789 10.0789 10.3431 10.3431 11.9132 11.9132 12.1161 12.1161 12.5793 12.5793 12.8082 12.8082 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): -15.7785 -15.7785 -15.4904 -15.4904 -10.5157 -10.5157 -10.5122 -10.5122 -10.4919 -10.4919 -10.4449 -10.4449 -8.0205 -8.0205 -7.9861 -7.9861 -7.9679 -7.9679 -7.9507 -7.9507 -7.9188 -7.9188 -7.8648 -7.8648 -7.3343 -7.3343 -6.9470 -6.9470 -0.7487 -0.7487 -0.1139 -0.1139 1.8964 1.8964 2.4263 2.4263 2.6315 2.6315 3.0010 3.0010 3.3994 3.3994 3.5779 3.5779 4.0882 4.0882 4.7496 4.7496 4.8109 4.8109 5.1643 5.1643 5.5326 5.5326 5.6688 5.6688 9.7812 9.7812 10.2569 10.2569 11.6673 11.6673 11.9402 11.9402 12.4677 12.4677 12.9534 12.9534 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): -15.7785 -15.7785 -15.4904 -15.4904 -10.5157 -10.5157 -10.5122 -10.5122 -10.4919 -10.4919 -10.4449 -10.4449 -8.0205 -8.0205 -7.9861 -7.9861 -7.9679 -7.9679 -7.9507 -7.9507 -7.9188 -7.9188 -7.8648 -7.8648 -7.3343 -7.3343 -6.9470 -6.9470 -0.7487 -0.7487 -0.1139 -0.1139 1.8964 1.8964 2.4263 2.4263 2.6315 2.6315 3.0010 3.0010 3.3994 3.3994 3.5779 3.5779 4.0882 4.0882 4.7496 4.7496 4.8109 4.8109 5.1643 5.1643 5.5326 5.5326 5.6688 5.6688 9.7812 9.7812 10.2569 10.2569 11.6673 11.6673 11.9402 11.9402 12.4677 12.4677 12.9534 12.9534 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): -15.6854 -15.6854 -15.5754 -15.5754 -10.5132 -10.5132 -10.5094 -10.5094 -10.4766 -10.4766 -10.4452 -10.4452 -8.0448 -8.0448 -8.0045 -8.0045 -7.9537 -7.9537 -7.9388 -7.9388 -7.8967 -7.8967 -7.8687 -7.8687 -7.0894 -7.0894 -6.9443 -6.9443 -0.8450 -0.8450 -0.4448 -0.4448 1.8140 1.8140 2.1319 2.1319 2.7813 2.7813 2.8738 2.8738 3.3186 3.3186 3.4448 3.4448 4.2169 4.2169 4.6139 4.6139 4.8917 4.8917 5.2005 5.2005 5.3706 5.3706 5.6016 5.6016 9.9484 9.9484 10.4106 10.4106 11.6841 11.6841 11.9884 11.9884 12.3181 12.3181 13.1639 13.1639 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): -15.6854 -15.6854 -15.5754 -15.5754 -10.5121 -10.5121 -10.5103 -10.5103 -10.4750 -10.4750 -10.4460 -10.4460 -8.0377 -8.0377 -7.9930 -7.9930 -7.9593 -7.9593 -7.9422 -7.9422 -7.9020 -7.9020 -7.8640 -7.8640 -7.1020 -7.1020 -6.9463 -6.9463 -0.8069 -0.8069 -0.5607 -0.5607 1.9313 1.9313 2.2002 2.2002 2.7771 2.7771 2.8993 2.8993 3.2697 3.2697 3.4834 3.4834 4.2245 4.2245 4.6729 4.6729 4.9061 4.9061 5.0829 5.0829 5.4027 5.4027 5.6233 5.6233 9.5671 9.5671 10.2625 10.2625 11.6540 11.6540 11.8096 11.8096 12.4758 12.4758 13.0386 13.0386 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): -15.6854 -15.6854 -15.5754 -15.5754 -10.5121 -10.5121 -10.5103 -10.5103 -10.4750 -10.4750 -10.4460 -10.4460 -8.0377 -8.0377 -7.9930 -7.9930 -7.9593 -7.9593 -7.9422 -7.9422 -7.9020 -7.9020 -7.8640 -7.8640 -7.1020 -7.1020 -6.9463 -6.9463 -0.8069 -0.8069 -0.5607 -0.5607 1.9313 1.9313 2.2002 2.2002 2.7771 2.7771 2.8993 2.8993 3.2697 3.2697 3.4834 3.4834 4.2245 4.2245 4.6729 4.6729 4.9061 4.9061 5.0829 5.0829 5.4027 5.4027 5.6233 5.6233 9.5671 9.5671 10.2625 10.2625 11.6540 11.6540 11.8096 11.8096 12.4757 12.4757 13.0386 13.0386 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): -15.6854 -15.6854 -15.5754 -15.5754 -10.5121 -10.5121 -10.5103 -10.5103 -10.4750 -10.4750 -10.4460 -10.4460 -8.0377 -8.0377 -7.9930 -7.9930 -7.9593 -7.9593 -7.9422 -7.9422 -7.9020 -7.9020 -7.8640 -7.8640 -7.1020 -7.1020 -6.9463 -6.9463 -0.8069 -0.8069 -0.5608 -0.5608 1.9313 1.9313 2.2002 2.2002 2.7771 2.7771 2.8993 2.8993 3.2697 3.2697 3.4834 3.4834 4.2245 4.2245 4.6729 4.6729 4.9061 4.9061 5.0829 5.0829 5.4027 5.4027 5.6233 5.6233 9.5671 9.5671 10.2625 10.2625 11.6540 11.6540 11.8096 11.8096 12.4758 12.4758 13.0386 13.0386 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): -15.6452 -15.6452 -15.6032 -15.6032 -10.5118 -10.5118 -10.5101 -10.5101 -10.4632 -10.4632 -10.4444 -10.4444 -8.0864 -8.0864 -8.0639 -8.0639 -7.9208 -7.9208 -7.9167 -7.9167 -7.8859 -7.8859 -7.8595 -7.8595 -6.9193 -6.9193 -6.8586 -6.8586 -0.7169 -0.7169 -0.5571 -0.5571 1.7848 1.7848 2.0844 2.0844 2.5453 2.5453 3.0066 3.0066 3.2741 3.2741 3.6827 3.6827 3.6973 3.6973 3.8555 3.8555 4.7813 4.7813 4.9295 4.9295 5.2589 5.2589 5.4600 5.4600 10.1966 10.1966 10.6626 10.6626 11.9805 11.9805 12.1331 12.1331 12.7872 12.7872 13.0857 13.0857 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): -15.6453 -15.6453 -15.6032 -15.6032 -10.5090 -10.5090 -10.5071 -10.5071 -10.4653 -10.4653 -10.4477 -10.4477 -8.0735 -8.0735 -8.0515 -8.0515 -7.9344 -7.9344 -7.9192 -7.9192 -7.8939 -7.8939 -7.8557 -7.8557 -6.9254 -6.9254 -6.8602 -6.8602 -0.7501 -0.7501 -0.6365 -0.6365 1.7983 1.7983 1.9362 1.9362 2.8424 2.8424 3.3187 3.3187 3.4152 3.4152 3.6967 3.6967 3.7984 3.7984 4.1867 4.1867 4.4488 4.4488 4.6708 4.6708 5.1025 5.1025 5.1478 5.1478 9.9455 9.9455 10.6565 10.6565 11.7958 11.7958 12.2677 12.2677 12.9421 12.9421 13.0046 13.0046 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): -15.6453 -15.6453 -15.6032 -15.6032 -10.5090 -10.5090 -10.5071 -10.5071 -10.4653 -10.4653 -10.4477 -10.4477 -8.0735 -8.0735 -8.0515 -8.0515 -7.9344 -7.9344 -7.9192 -7.9192 -7.8939 -7.8939 -7.8557 -7.8557 -6.9254 -6.9254 -6.8602 -6.8602 -0.7501 -0.7501 -0.6365 -0.6365 1.7983 1.7983 1.9362 1.9362 2.8423 2.8423 3.3187 3.3187 3.4152 3.4152 3.6967 3.6967 3.7984 3.7984 4.1867 4.1867 4.4488 4.4488 4.6708 4.6708 5.1025 5.1025 5.1478 5.1478 9.9455 9.9455 10.6565 10.6565 11.7958 11.7958 12.2677 12.2677 12.9421 12.9421 13.0046 13.0046 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 6.6531 ev ! total energy = -437.07814082 Ry Harris-Foulkes estimate = -437.07814083 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.13981157 Ry hartree contribution = 113.10611375 Ry xc contribution = -105.50154028 Ry ewald contribution = -290.54290273 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbClF.save init_run : 1.16s CPU 1.34s WALL ( 1 calls) electrons : 31.93s CPU 32.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.85s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.98s CPU 26.55s WALL ( 10 calls) sum_band : 4.98s CPU 5.04s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.93s CPU 0.96s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 504 calls) cegterg : 24.52s CPU 24.75s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.10s WALL ( 240 calls) addusdens : 0.64s CPU 0.65s WALL ( 10 calls) Called by *egterg: h_psi : 15.35s CPU 15.68s WALL ( 833 calls) s_psi : 1.34s CPU 1.30s WALL ( 833 calls) g_psi : 0.02s CPU 0.04s WALL ( 569 calls) cdiaghg : 5.43s CPU 5.56s WALL ( 809 calls) cegterg:over : 1.03s CPU 0.98s WALL ( 569 calls) cegterg:upda : 0.78s CPU 0.69s WALL ( 569 calls) cegterg:last : 0.34s CPU 0.31s WALL ( 240 calls) cdiaghg:chol : 0.36s CPU 0.33s WALL ( 809 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 809 calls) cdiaghg:para : 0.25s CPU 0.35s WALL ( 1618 calls) Called by h_psi: h_psi:vloc : 12.39s CPU 12.70s WALL ( 833 calls) h_psi:vnl : 2.91s CPU 2.91s WALL ( 833 calls) add_vuspsi : 1.48s CPU 1.53s WALL ( 833 calls) General routines calbec : 1.90s CPU 1.87s WALL ( 1073 calls) fft : 0.10s CPU 0.10s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 13.76s CPU 14.10s WALL ( 199660 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 5.74s CPU 5.98s WALL ( 200069 calls) PWSCF : 36.73s CPU 39.04s WALL This run was terminated on: 17: 1:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=