Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:26 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 38 23 7 929 460 75 Max 39 24 8 933 478 79 Sum 1369 859 253 33487 16865 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.9203 a.u. unit-cell volume = 351.3271 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 7.920311 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 118, 36) NL pseudopotentials 0.06 Mb ( 59, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 930) G-vector shells 0.00 Mb ( 294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 118, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 62, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99897, renormalised to 28.00000 Starting wfc are 34 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 4.1 secs total energy = -232.34465791 Ry Harris-Foulkes estimate = -232.78449296 Ry estimated scf accuracy < 0.56105728 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 5.9 secs total energy = -232.40430819 Ry Harris-Foulkes estimate = -232.84228880 Ry estimated scf accuracy < 0.98247247 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.5 secs total energy = -232.61075718 Ry Harris-Foulkes estimate = -232.61526241 Ry estimated scf accuracy < 0.00954110 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 2.4 total cpu time spent up to now is 9.2 secs total energy = -232.61319915 Ry Harris-Foulkes estimate = -232.61373724 Ry estimated scf accuracy < 0.00114135 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -232.61342670 Ry Harris-Foulkes estimate = -232.61342734 Ry estimated scf accuracy < 0.00000580 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.9 total cpu time spent up to now is 13.1 secs total energy = -232.61343063 Ry Harris-Foulkes estimate = -232.61343117 Ry estimated scf accuracy < 0.00000174 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 14.4 secs total energy = -232.61343052 Ry Harris-Foulkes estimate = -232.61343071 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -232.61343062 Ry Harris-Foulkes estimate = -232.61343062 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 17.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -15.9784 -15.9784 -15.3619 -15.3619 -10.7104 -10.7104 -10.7104 -10.7104 -8.1995 -8.1995 -8.1507 -8.1507 -8.1507 -8.1507 0.5426 0.5426 2.6508 2.6508 2.6508 2.6508 2.6575 2.6575 3.0214 3.0214 3.1857 3.1857 3.1857 3.1857 10.1637 10.1637 12.6015 12.6015 12.6015 12.6015 15.8161 15.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2094 PWs) bands (ev): -15.9401 -15.9401 -15.3972 -15.3972 -10.7093 -10.7093 -10.6909 -10.6909 -8.1830 -8.1830 -8.1425 -8.1425 -8.1367 -8.1367 0.2043 0.2043 2.4862 2.4862 2.5975 2.5975 2.6218 2.6218 3.0585 3.0585 3.1459 3.1459 3.6571 3.6571 10.1180 10.1180 12.1385 12.1385 12.7689 12.7689 16.9359 16.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2081 PWs) bands (ev): -15.8430 -15.8430 -15.4851 -15.4851 -10.7068 -10.7068 -10.6492 -10.6492 -8.1747 -8.1747 -8.1237 -8.1237 -8.0769 -8.0769 -0.3556 -0.3556 2.2601 2.2601 2.4729 2.4729 2.5605 2.5605 3.0247 3.0247 3.0547 3.0547 4.4793 4.4793 9.9254 9.9254 11.9271 11.9271 13.1540 13.1540 18.2310 18.2310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2084 PWs) bands (ev): -15.7285 -15.7285 -15.5895 -15.5895 -10.7049 -10.7049 -10.6179 -10.6179 -8.1749 -8.1749 -8.1084 -8.1084 -8.0228 -8.0228 -0.7050 -0.7050 2.0903 2.0903 2.3769 2.3769 2.5149 2.5149 2.9795 2.9795 2.9915 2.9915 5.0320 5.0320 9.7869 9.7869 12.0413 12.0413 13.4719 13.4719 18.4461 18.4461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2094 PWs) bands (ev): -15.9401 -15.9401 -15.3972 -15.3972 -10.7093 -10.7093 -10.6909 -10.6909 -8.1830 -8.1830 -8.1425 -8.1425 -8.1367 -8.1367 0.2043 0.2043 2.4862 2.4862 2.5975 2.5975 2.6218 2.6218 3.0585 3.0585 3.1459 3.1459 3.6571 3.6571 10.1180 10.1180 12.1385 12.1385 12.7689 12.7689 16.9359 16.9359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2085 PWs) bands (ev): -15.9283 -15.9283 -15.4078 -15.4078 -10.7047 -10.7047 -10.6885 -10.6885 -8.1717 -8.1717 -8.1476 -8.1476 -8.1300 -8.1300 0.0912 0.0912 2.3505 2.3505 2.4131 2.4131 2.8106 2.8106 3.2088 3.2088 3.2941 3.2941 3.5811 3.5811 10.0546 10.0546 12.0690 12.0690 12.8251 12.8251 17.0746 17.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2083 PWs) bands (ev): -15.8537 -15.8537 -15.4741 -15.4741 -10.7001 -10.7001 -10.6569 -10.6569 -8.1589 -8.1589 -8.1306 -8.1306 -8.0892 -8.0892 -0.3782 -0.3782 2.1270 2.1270 2.2278 2.2278 2.9260 2.9260 3.0923 3.0923 3.2907 3.2907 4.2758 4.2758 9.8674 9.8674 11.9408 11.9408 13.0678 13.0678 17.1455 17.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2097 PWs) bands (ev): -15.7503 -15.7503 -15.5662 -15.5662 -10.6952 -10.6952 -10.6256 -10.6256 -8.1579 -8.1579 -8.1095 -8.1095 -8.0371 -8.0371 -0.7684 -0.7684 1.9599 1.9599 2.1539 2.1539 2.7403 2.7403 3.1150 3.1150 3.2251 3.2251 4.9131 4.9131 9.8384 9.8384 11.9525 11.9525 13.2599 13.2599 16.8051 16.8051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2101 PWs) bands (ev): -15.6884 -15.6884 -15.6241 -15.6241 -10.6933 -10.6933 -10.6169 -10.6169 -8.1577 -8.1577 -8.1026 -8.1026 -8.0217 -8.0217 -0.8708 -0.8708 1.9257 1.9257 2.2511 2.2511 2.5038 2.5038 3.1062 3.1062 3.2398 3.2398 5.1004 5.1004 9.9120 9.9120 11.9256 11.9256 13.2887 13.2887 16.8834 16.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2084 PWs) bands (ev): -15.7845 -15.7845 -15.5359 -15.5359 -10.6966 -10.6966 -10.6352 -10.6352 -8.1590 -8.1590 -8.1153 -8.1153 -8.0532 -8.0532 -0.6447 -0.6447 2.0672 2.0672 2.3454 2.3454 2.5449 2.5449 2.9669 2.9669 3.3373 3.3373 4.7638 4.7638 9.9241 9.9241 11.8957 11.8957 13.1497 13.1497 17.4984 17.4984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2095 PWs) bands (ev): -15.8834 -15.8834 -15.4483 -15.4483 -10.7039 -10.7039 -10.6680 -10.6680 -8.1672 -8.1672 -8.1354 -8.1354 -8.1050 -8.1050 -0.1847 -0.1847 2.3046 2.3046 2.3999 2.3999 2.8037 2.8037 2.8440 2.8440 3.3270 3.3270 4.1176 4.1176 10.0092 10.0092 11.9346 11.9346 12.9368 12.9368 17.8034 17.8034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2081 PWs) bands (ev): -15.8430 -15.8430 -15.4851 -15.4851 -10.7068 -10.7068 -10.6492 -10.6492 -8.1747 -8.1747 -8.1237 -8.1237 -8.0769 -8.0769 -0.3556 -0.3556 2.2601 2.2601 2.4729 2.4729 2.5605 2.5605 3.0247 3.0247 3.0547 3.0547 4.4793 4.4793 9.9254 9.9254 11.9271 11.9271 13.1540 13.1540 18.2310 18.2310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2083 PWs) bands (ev): -15.8537 -15.8537 -15.4741 -15.4741 -10.7001 -10.7001 -10.6569 -10.6569 -8.1589 -8.1589 -8.1306 -8.1306 -8.0892 -8.0892 -0.3782 -0.3782 2.1270 2.1270 2.2278 2.2278 2.9260 2.9260 3.0923 3.0923 3.2907 3.2907 4.2758 4.2758 9.8674 9.8674 11.9408 11.9408 13.0678 13.0678 17.1455 17.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2081 PWs) bands (ev): -15.8125 -15.8125 -15.5078 -15.5078 -10.6921 -10.6921 -10.6419 -10.6419 -8.1409 -8.1409 -8.1246 -8.1246 -8.0684 -8.0684 -0.6810 -0.6810 1.8571 1.8571 1.9742 1.9742 3.1863 3.1863 3.3968 3.3968 3.4597 3.4597 4.3623 4.3623 9.5434 9.5434 12.0730 12.0730 13.2752 13.2752 15.9117 15.9117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2099 PWs) bands (ev): -15.7426 -15.7426 -15.5669 -15.5669 -10.6838 -10.6838 -10.6219 -10.6219 -8.1363 -8.1363 -8.1045 -8.1045 -8.0352 -8.0352 -0.9908 -0.9908 1.6921 1.6921 1.8359 1.8359 3.2634 3.2634 3.3619 3.3619 3.4489 3.4489 4.8343 4.8343 9.5374 9.5374 12.1085 12.1085 13.3084 13.3084 15.3011 15.3011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2104 PWs) bands (ev): -15.6725 -15.6725 -15.6312 -15.6312 -10.6744 -10.6744 -10.6185 -10.6185 -8.1316 -8.1316 -8.0889 -8.0889 -8.0288 -8.0288 -1.1081 -1.1081 1.6606 1.6606 1.9039 1.9039 2.9064 2.9064 3.3508 3.3508 3.4824 3.4824 5.1079 5.1079 9.9690 9.9690 11.7674 11.7674 13.1663 13.1663 15.4277 15.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2101 PWs) bands (ev): -15.7066 -15.7066 -15.6025 -15.6025 -10.6784 -10.6784 -10.6257 -10.6257 -8.1365 -8.1365 -8.0967 -8.0967 -8.0390 -8.0390 -0.9701 -0.9701 1.7967 1.7967 2.1714 2.1714 2.5621 2.5621 3.1756 3.1756 3.5032 3.5032 5.0415 5.0415 10.1378 10.1378 11.6459 11.6459 13.0998 13.0998 16.2265 16.2265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2084 PWs) bands (ev): -15.7845 -15.7845 -15.5359 -15.5359 -10.6966 -10.6966 -10.6352 -10.6352 -8.1590 -8.1590 -8.1153 -8.1153 -8.0532 -8.0532 -0.6447 -0.6447 2.0672 2.0672 2.3454 2.3454 2.5449 2.5449 2.9669 2.9669 3.3373 3.3373 4.7638 4.7638 9.9241 9.9241 11.8957 11.8957 13.1497 13.1497 17.4984 17.4984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2084 PWs) bands (ev): -15.7285 -15.7285 -15.5895 -15.5895 -10.7049 -10.7049 -10.6179 -10.6179 -8.1749 -8.1749 -8.1084 -8.1084 -8.0228 -8.0228 -0.7050 -0.7050 2.0903 2.0903 2.3769 2.3769 2.5149 2.5149 2.9795 2.9795 2.9915 2.9915 5.0320 5.0320 9.7869 9.7869 12.0413 12.0413 13.4719 13.4719 18.4461 18.4461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2097 PWs) bands (ev): -15.7503 -15.7503 -15.5662 -15.5662 -10.6952 -10.6952 -10.6256 -10.6256 -8.1579 -8.1579 -8.1095 -8.1095 -8.0371 -8.0371 -0.7684 -0.7684 1.9599 1.9599 2.1539 2.1539 2.7403 2.7403 3.1150 3.1150 3.2251 3.2251 4.9131 4.9131 9.8384 9.8384 11.9525 11.9525 13.2599 13.2599 16.8051 16.8051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2099 PWs) bands (ev): -15.7426 -15.7426 -15.5669 -15.5669 -10.6838 -10.6838 -10.6219 -10.6219 -8.1363 -8.1363 -8.1045 -8.1045 -8.0352 -8.0352 -0.9908 -0.9908 1.6921 1.6921 1.8359 1.8359 3.2634 3.2634 3.3619 3.3619 3.4489 3.4489 4.8343 4.8343 9.5374 9.5374 12.1085 12.1085 13.3084 13.3084 15.3011 15.3011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2100 PWs) bands (ev): -15.7166 -15.7166 -15.5851 -15.5851 -10.6824 -10.6824 -10.6069 -10.6069 -8.1358 -8.1358 -8.0943 -8.0943 -8.0119 -8.0119 -1.1898 -1.1898 1.5212 1.5212 1.6648 1.6648 3.5130 3.5130 3.5161 3.5161 3.5725 3.5725 4.9265 4.9265 9.2124 9.2124 12.3721 12.3721 13.5866 13.5866 14.3626 14.3626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2103 PWs) bands (ev): -15.6916 -15.6916 -15.6072 -15.6072 -10.6760 -10.6760 -10.6076 -10.6076 -8.1303 -8.1303 -8.0873 -8.0873 -8.0131 -8.0131 -1.2388 -1.2388 1.5162 1.5162 1.6750 1.6750 3.3528 3.3528 3.5125 3.5125 3.5654 3.5654 5.0587 5.0587 9.4633 9.4633 12.2071 12.2071 13.3226 13.3226 14.5361 14.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2104 PWs) bands (ev): -15.6725 -15.6725 -15.6312 -15.6312 -10.6744 -10.6744 -10.6185 -10.6185 -8.1316 -8.1316 -8.0889 -8.0889 -8.0288 -8.0288 -1.1081 -1.1081 1.6606 1.6606 1.9039 1.9039 2.9064 2.9064 3.3508 3.3508 3.4824 3.4824 5.1079 5.1079 9.9690 9.9690 11.7674 11.7674 13.1663 13.1663 15.4277 15.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2101 PWs) bands (ev): -15.6884 -15.6884 -15.6241 -15.6241 -10.6933 -10.6933 -10.6169 -10.6169 -8.1577 -8.1577 -8.1026 -8.1026 -8.0217 -8.0217 -0.8708 -0.8708 1.9257 1.9257 2.2511 2.2511 2.5038 2.5038 3.1062 3.1062 3.2398 3.2398 5.1004 5.1004 9.9120 9.9120 11.9256 11.9256 13.2887 13.2887 16.8834 16.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2083 PWs) bands (ev): -15.8537 -15.8537 -15.4741 -15.4741 -10.7001 -10.7001 -10.6569 -10.6569 -8.1589 -8.1589 -8.1306 -8.1306 -8.0892 -8.0892 -0.3782 -0.3782 2.1270 2.1270 2.2278 2.2278 2.9260 2.9260 3.0923 3.0923 3.2907 3.2907 4.2758 4.2758 9.8674 9.8674 11.9408 11.9408 13.0678 13.0678 17.1455 17.1455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2095 PWs) bands (ev): -15.8834 -15.8834 -15.4483 -15.4483 -10.7039 -10.7039 -10.6680 -10.6680 -8.1672 -8.1672 -8.1354 -8.1354 -8.1050 -8.1050 -0.1847 -0.1847 2.3046 2.3046 2.3999 2.3999 2.8037 2.8037 2.8440 2.8440 3.3270 3.3270 4.1176 4.1176 10.0092 10.0092 11.9346 11.9346 12.9368 12.9368 17.8034 17.8034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2092 PWs) bands (ev): -15.7802 -15.7802 -15.5372 -15.5372 -10.6893 -10.6893 -10.6358 -10.6358 -8.1434 -8.1434 -8.1162 -8.1162 -8.0554 -8.0554 -0.7535 -0.7535 1.8529 1.8529 2.1407 2.1407 2.8798 2.8798 3.1473 3.1473 3.4521 3.4521 4.7053 4.7053 9.8005 9.8005 11.9406 11.9406 13.1372 13.1372 16.3811 16.3811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2106 PWs) bands (ev): -15.6961 -15.6961 -15.6114 -15.6114 -10.6786 -10.6786 -10.6220 -10.6220 -8.1360 -8.1360 -8.0963 -8.0963 -8.0328 -8.0328 -1.0123 -1.0123 1.6540 1.6540 2.2610 2.2610 2.5611 2.5611 3.3188 3.3188 3.4443 3.4443 5.0657 5.0657 10.0151 10.0151 11.7752 11.7752 13.0948 13.0948 15.9645 15.9645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2097 PWs) bands (ev): -15.7503 -15.7503 -15.5662 -15.5662 -10.6952 -10.6952 -10.6256 -10.6256 -8.1579 -8.1579 -8.1095 -8.1095 -8.0371 -8.0371 -0.7684 -0.7684 1.9599 1.9599 2.1539 2.1539 2.7403 2.7403 3.1150 3.1150 3.2251 3.2251 4.9131 4.9131 9.8384 9.8384 11.9525 11.9525 13.2599 13.2599 16.8051 16.8051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2084 PWs) bands (ev): -15.7845 -15.7845 -15.5359 -15.5359 -10.6966 -10.6966 -10.6352 -10.6352 -8.1590 -8.1590 -8.1153 -8.1153 -8.0532 -8.0532 -0.6447 -0.6447 2.0672 2.0672 2.3454 2.3454 2.5449 2.5449 2.9669 2.9669 3.3373 3.3373 4.7638 4.7638 9.9241 9.9241 11.8957 11.8957 13.1497 13.1497 17.4984 17.4984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2092 PWs) bands (ev): -15.7802 -15.7802 -15.5372 -15.5372 -10.6893 -10.6893 -10.6358 -10.6358 -8.1434 -8.1434 -8.1162 -8.1162 -8.0554 -8.0554 -0.7535 -0.7535 1.8529 1.8529 2.1407 2.1407 2.8798 2.8798 3.1473 3.1473 3.4521 3.4521 4.7053 4.7053 9.8005 9.8005 11.9406 11.9406 13.1372 13.1372 16.3811 16.3811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2099 PWs) bands (ev): -15.7426 -15.7426 -15.5669 -15.5669 -10.6838 -10.6838 -10.6219 -10.6219 -8.1363 -8.1363 -8.1045 -8.1045 -8.0352 -8.0352 -0.9908 -0.9908 1.6921 1.6921 1.8359 1.8359 3.2634 3.2634 3.3619 3.3619 3.4489 3.4489 4.8343 4.8343 9.5374 9.5374 12.1085 12.1085 13.3084 13.3084 15.3011 15.3011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2099 PWs) bands (ev): -15.6951 -15.6951 -15.6064 -15.6064 -10.6734 -10.6734 -10.6154 -10.6154 -8.1273 -8.1273 -8.0890 -8.0890 -8.0254 -8.0254 -1.1718 -1.1718 1.4842 1.4842 1.9049 1.9049 3.0595 3.0595 3.4822 3.4822 3.5725 3.5725 5.0512 5.0512 9.7021 9.7021 12.0430 12.0430 13.0872 13.0872 15.0312 15.0312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2112 PWs) bands (ev): -15.6539 -15.6539 -15.6465 -15.6465 -10.6654 -10.6654 -10.6213 -10.6213 -8.1230 -8.1230 -8.0785 -8.0785 -8.0361 -8.0361 -1.1815 -1.1815 1.4458 1.4458 2.1876 2.1876 2.6596 2.6596 3.4676 3.4676 3.5795 3.5795 5.1399 5.1399 10.1153 10.1153 11.6813 11.6813 12.9220 12.9220 15.3636 15.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2106 PWs) bands (ev): -15.6961 -15.6961 -15.6114 -15.6114 -10.6786 -10.6786 -10.6220 -10.6220 -8.1360 -8.1360 -8.0963 -8.0963 -8.0328 -8.0328 -1.0123 -1.0123 1.6540 1.6540 2.2610 2.2610 2.5611 2.5611 3.3188 3.3188 3.4443 3.4443 5.0657 5.0657 10.0151 10.0151 11.7752 11.7752 13.0948 13.0948 15.9645 15.9645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2101 PWs) bands (ev): -15.6884 -15.6884 -15.6241 -15.6241 -10.6933 -10.6933 -10.6169 -10.6169 -8.1577 -8.1577 -8.1026 -8.1026 -8.0217 -8.0217 -0.8708 -0.8708 1.9257 1.9257 2.2511 2.2511 2.5038 2.5038 3.1062 3.1062 3.2398 3.2398 5.1004 5.1004 9.9120 9.9120 11.9256 11.9256 13.2887 13.2887 16.8834 16.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2106 PWs) bands (ev): -15.6961 -15.6961 -15.6114 -15.6114 -10.6786 -10.6786 -10.6220 -10.6220 -8.1360 -8.1360 -8.0963 -8.0963 -8.0328 -8.0328 -1.0123 -1.0123 1.6540 1.6540 2.2610 2.2610 2.5611 2.5611 3.3188 3.3188 3.4443 3.4443 5.0657 5.0657 10.0151 10.0151 11.7752 11.7752 13.0948 13.0948 15.9645 15.9645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2099 PWs) bands (ev): -15.6951 -15.6951 -15.6064 -15.6064 -10.6734 -10.6734 -10.6154 -10.6154 -8.1273 -8.1273 -8.0890 -8.0890 -8.0254 -8.0254 -1.1718 -1.1718 1.4842 1.4842 1.9049 1.9049 3.0595 3.0595 3.4822 3.4822 3.5725 3.5725 5.0512 5.0512 9.7021 9.7021 12.0430 12.0430 13.0872 13.0872 15.0312 15.0312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2103 PWs) bands (ev): -15.6916 -15.6916 -15.6072 -15.6072 -10.6760 -10.6760 -10.6076 -10.6076 -8.1303 -8.1303 -8.0873 -8.0873 -8.0131 -8.0131 -1.2388 -1.2388 1.5162 1.5162 1.6750 1.6750 3.3528 3.3528 3.5125 3.5125 3.5654 3.5654 5.0587 5.0587 9.4633 9.4633 12.2071 12.2071 13.3226 13.3226 14.5361 14.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2104 PWs) bands (ev): -15.6725 -15.6725 -15.6312 -15.6312 -10.6744 -10.6744 -10.6185 -10.6185 -8.1316 -8.1316 -8.0889 -8.0889 -8.0288 -8.0288 -1.1081 -1.1081 1.6606 1.6606 1.9039 1.9039 2.9064 2.9064 3.3508 3.3508 3.4824 3.4824 5.1079 5.1079 9.9690 9.9690 11.7674 11.7674 13.1663 13.1663 15.4277 15.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2106 PWs) bands (ev): -15.6961 -15.6961 -15.6114 -15.6114 -10.6786 -10.6786 -10.6220 -10.6220 -8.1360 -8.1360 -8.0963 -8.0963 -8.0328 -8.0328 -1.0123 -1.0123 1.6540 1.6540 2.2610 2.2610 2.5611 2.5611 3.3188 3.3188 3.4443 3.4443 5.0657 5.0657 10.0151 10.0151 11.7752 11.7752 13.0948 13.0948 15.9645 15.9645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2101 PWs) bands (ev): -15.7066 -15.7066 -15.6025 -15.6025 -10.6784 -10.6784 -10.6257 -10.6257 -8.1365 -8.1365 -8.0967 -8.0967 -8.0390 -8.0390 -0.9701 -0.9701 1.7967 1.7967 2.1714 2.1714 2.5621 2.5621 3.1756 3.1756 3.5032 3.5032 5.0415 5.0415 10.1378 10.1378 11.6459 11.6459 13.0998 13.0998 16.2265 16.2265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2112 PWs) bands (ev): -15.6539 -15.6539 -15.6465 -15.6465 -10.6654 -10.6654 -10.6213 -10.6213 -8.1230 -8.1230 -8.0785 -8.0785 -8.0361 -8.0361 -1.1815 -1.1815 1.4458 1.4458 2.1876 2.1876 2.6596 2.6596 3.4676 3.4676 3.5795 3.5795 5.1399 5.1399 10.1153 10.1153 11.6813 11.6813 12.9220 12.9220 15.3636 15.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5437 ev ! total energy = -232.61343062 Ry Harris-Foulkes estimate = -232.61343062 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.46076079 Ry hartree contribution = 61.29167658 Ry xc contribution = -51.50304734 Ry ewald contribution = -157.94129906 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PbF2.save init_run : 0.60s CPU 0.67s WALL ( 1 calls) electrons : 14.86s CPU 15.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.46s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.46s CPU 13.06s WALL ( 9 calls) sum_band : 2.15s CPU 2.19s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.20s CPU 0.22s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 836 calls) cegterg : 12.10s CPU 12.49s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.45s WALL ( 396 calls) addusdens : 0.11s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 7.17s CPU 7.49s WALL ( 1431 calls) s_psi : 0.29s CPU 0.25s WALL ( 1431 calls) g_psi : 0.02s CPU 0.02s WALL ( 991 calls) cdiaghg : 4.16s CPU 4.19s WALL ( 1387 calls) cegterg:over : 0.30s CPU 0.31s WALL ( 991 calls) cegterg:upda : 0.19s CPU 0.21s WALL ( 991 calls) cegterg:last : 0.09s CPU 0.11s WALL ( 396 calls) cdiaghg:chol : 0.19s CPU 0.23s WALL ( 1387 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1387 calls) cdiaghg:para : 0.30s CPU 0.27s WALL ( 2774 calls) Called by h_psi: h_psi:vloc : 6.55s CPU 6.79s WALL ( 1431 calls) h_psi:vnl : 0.61s CPU 0.69s WALL ( 1431 calls) add_vuspsi : 0.30s CPU 0.33s WALL ( 1431 calls) General routines calbec : 0.44s CPU 0.47s WALL ( 1827 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 7.32s CPU 7.55s WALL ( 175260 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.75s CPU 3.84s WALL ( 175630 calls) PWSCF : 17.72s CPU 19.51s WALL This run was terminated on: 17:57:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=