Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 8:28 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 67 51 14 2200 1437 216 Max 68 52 15 2203 1462 220 Sum 2419 1843 517 79231 52201 7823 bravais-lattice index = 14 lattice parameter (alat) = 8.0602 a.u. unit-cell volume = 370.2717 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 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)= 8.060188 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Pd 18.00 106.42000 Pd( 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: 79231 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52201 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 372, 36) NL pseudopotentials 0.22 Mb ( 186, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2201) G-vector shells 0.00 Mb ( 534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 372, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 76, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 27.98970, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 8.1 secs total energy = -300.93188618 Ry Harris-Foulkes estimate = -301.17248741 Ry estimated scf accuracy < 0.28498538 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.5 total cpu time spent up to now is 13.2 secs total energy = -300.74936711 Ry Harris-Foulkes estimate = -301.46069363 Ry estimated scf accuracy < 2.34204909 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.4 total cpu time spent up to now is 17.6 secs total energy = -301.11098931 Ry Harris-Foulkes estimate = -301.11464604 Ry estimated scf accuracy < 0.01154343 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 3.1 total cpu time spent up to now is 21.9 secs total energy = -301.11271705 Ry Harris-Foulkes estimate = -301.11276549 Ry estimated scf accuracy < 0.00014137 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 4.0 total cpu time spent up to now is 26.8 secs total energy = -301.11277646 Ry Harris-Foulkes estimate = -301.11277809 Ry estimated scf accuracy < 0.00000295 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.9 total cpu time spent up to now is 31.2 secs total energy = -301.11277677 Ry Harris-Foulkes estimate = -301.11277719 Ry estimated scf accuracy < 0.00000080 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.0 secs total energy = -301.11277695 Ry Harris-Foulkes estimate = -301.11277698 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 1.7 total cpu time spent up to now is 38.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -74.9656 -74.9656 -43.7956 -43.7956 -39.3299 -39.3299 -39.3299 -39.3299 -36.1404 -36.1404 -36.1142 -36.1142 -0.3707 -0.3707 5.9812 5.9812 5.9812 5.9812 6.2721 6.2721 6.6477 6.6477 6.6477 6.6477 9.8237 9.8237 10.1023 10.1023 10.1023 10.1023 11.7915 11.7915 14.9044 14.9044 14.9044 14.9044 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 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 0.1750 ( 6510 PWs) bands (ev): -74.9656 -74.9656 -43.7957 -43.7957 -39.3304 -39.3304 -39.3300 -39.3300 -36.1387 -36.1387 -36.1156 -36.1156 -0.2038 -0.2038 5.9318 5.9318 5.9518 5.9518 6.2665 6.2665 6.4722 6.4722 6.5890 6.5890 8.7028 8.7028 10.1824 10.1824 10.3156 10.3156 12.8175 12.8175 14.5871 14.5871 14.7078 14.7078 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 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 0.3499 ( 6519 PWs) bands (ev): -74.9656 -74.9656 -43.7960 -43.7960 -39.3315 -39.3315 -39.3301 -39.3301 -36.1343 -36.1343 -36.1189 -36.1189 0.2549 0.2549 5.3827 5.3827 5.7602 5.7602 5.9923 5.9923 6.5028 6.5028 6.6645 6.6645 7.5201 7.5201 10.6988 10.6988 10.7585 10.7585 13.0550 13.0550 13.5114 13.5114 13.6453 13.6453 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 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 0.5249 ( 6520 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3324 -39.3324 -39.3302 -39.3302 -36.1290 -36.1290 -36.1233 -36.1233 0.7798 0.7798 4.4557 4.4557 5.5695 5.5695 5.7399 5.7399 6.6596 6.6596 6.8278 6.8278 7.2444 7.2444 11.1741 11.1741 11.1924 11.1924 12.4901 12.4901 12.6556 12.6556 12.9678 12.9678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6510 PWs) bands (ev): -74.9656 -74.9656 -43.7957 -43.7957 -39.3304 -39.3304 -39.3300 -39.3300 -36.1387 -36.1387 -36.1156 -36.1156 -0.2038 -0.2038 5.9318 5.9318 5.9518 5.9518 6.2665 6.2665 6.4722 6.4722 6.5890 6.5890 8.7028 8.7028 10.1824 10.1824 10.3156 10.3156 12.8175 12.8175 14.5871 14.5871 14.7078 14.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6527 PWs) bands (ev): -74.9656 -74.9656 -43.7957 -43.7957 -39.3305 -39.3305 -39.3301 -39.3301 -36.1382 -36.1382 -36.1159 -36.1159 -0.1560 -0.1560 5.9297 5.9297 5.9961 5.9961 6.2747 6.2747 6.2802 6.2802 6.6865 6.6865 9.2583 9.2583 9.5560 9.5560 9.7413 9.7413 13.1851 13.1851 14.7527 14.7527 14.8729 14.8730 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 0.3933 0.3933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6526 PWs) bands (ev): -74.9656 -74.9656 -43.7960 -43.7960 -39.3313 -39.3313 -39.3303 -39.3303 -36.1349 -36.1349 -36.1183 -36.1183 0.1834 0.1834 5.5790 5.5790 5.9136 5.9136 6.0998 6.0998 6.3777 6.3777 6.7245 6.7245 7.9490 7.9490 9.5174 9.5174 10.2271 10.2271 12.6184 12.6184 14.3288 14.3288 14.7487 14.7487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6535 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3322 -39.3322 -39.3305 -39.3305 -36.1302 -36.1302 -36.1221 -36.1221 0.6745 0.6745 4.8586 4.8586 5.6959 5.6959 5.8746 5.8746 6.5876 6.5876 6.8198 6.8198 7.2683 7.2683 9.7878 9.7878 10.2615 10.2615 12.2130 12.2130 14.1677 14.1677 14.2614 14.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6525 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3324 -39.3324 -39.3305 -39.3305 -36.1271 -36.1271 -36.1248 -36.1248 0.8886 0.8886 4.4919 4.4919 5.6230 5.6230 5.7808 5.7808 6.6741 6.6741 6.8536 6.8536 7.1958 7.1958 9.6744 9.6744 10.4162 10.4162 12.4546 12.4546 13.6763 13.6763 14.2985 14.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6525 PWs) bands (ev): -74.9655 -74.9655 -43.7961 -43.7961 -39.3319 -39.3319 -39.3304 -39.3304 -36.1317 -36.1317 -36.1208 -36.1208 0.5290 0.5290 5.0249 5.0249 5.7488 5.7488 5.9067 5.9067 6.5126 6.5126 6.8301 6.8301 7.4307 7.4307 9.2472 9.2472 11.0965 11.0965 12.8824 12.8824 13.6127 13.6127 14.4034 14.4034 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 0.5951 0.5951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6515 PWs) bands (ev): -74.9656 -74.9656 -43.7959 -43.7959 -39.3310 -39.3310 -39.3302 -39.3302 -36.1362 -36.1362 -36.1174 -36.1174 0.0540 0.0540 5.6977 5.6977 5.9229 5.9229 6.1278 6.1278 6.3377 6.3377 6.6947 6.6947 8.1675 8.1675 9.3372 9.3372 10.9984 10.9984 13.3002 13.3002 14.3213 14.3213 14.4495 14.4495 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6519 PWs) bands (ev): -74.9656 -74.9656 -43.7960 -43.7960 -39.3315 -39.3315 -39.3301 -39.3301 -36.1343 -36.1343 -36.1189 -36.1189 0.2549 0.2549 5.3827 5.3827 5.7602 5.7602 5.9923 5.9923 6.5028 6.5028 6.6645 6.6645 7.5201 7.5201 10.6988 10.6988 10.7585 10.7585 13.0550 13.0550 13.5114 13.5114 13.6453 13.6453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6526 PWs) bands (ev): -74.9656 -74.9656 -43.7960 -43.7960 -39.3313 -39.3313 -39.3303 -39.3303 -36.1349 -36.1349 -36.1183 -36.1183 0.1834 0.1834 5.5790 5.5790 5.9136 5.9136 6.0998 6.0998 6.3777 6.3777 6.7245 6.7245 7.9490 7.9490 9.5174 9.5174 10.2271 10.2271 12.6184 12.6184 14.3288 14.3288 14.7487 14.7487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6506 PWs) bands (ev): -74.9655 -74.9655 -43.7961 -43.7961 -39.3318 -39.3318 -39.3304 -39.3304 -36.1331 -36.1331 -36.1194 -36.1194 0.3407 0.3407 5.5559 5.5559 6.0517 6.0517 6.2095 6.2095 6.3898 6.3898 6.7797 6.7797 8.5637 8.5637 8.7613 8.7613 8.8419 8.8419 10.9304 10.9304 15.2983 15.2983 15.7925 15.7925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6538 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3307 -39.3307 -36.1301 -36.1301 -36.1217 -36.1217 0.6515 0.6515 5.4262 5.4262 5.9674 5.9674 6.1993 6.1993 6.5381 6.5381 6.8550 6.8550 7.4193 7.4193 8.4869 8.4869 8.9488 8.9488 10.6121 10.6121 15.5421 15.5421 16.1659 16.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6543 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3324 -39.3324 -39.3310 -39.3310 -36.1268 -36.1268 -36.1246 -36.1246 0.9067 0.9067 5.0822 5.0822 5.8321 5.8321 5.9842 5.9842 6.6719 6.6719 6.8098 6.8098 7.1657 7.1657 8.2331 8.2331 9.0642 9.0642 11.5996 11.5996 15.8521 15.8521 15.9897 15.9897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6541 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3322 -39.3322 -39.3309 -39.3309 -36.1282 -36.1282 -36.1236 -36.1236 0.8445 0.8445 4.8273 4.8273 5.7931 5.7931 5.9105 5.9105 6.6117 6.6117 6.8819 6.8819 7.4686 7.4686 8.0238 8.0238 10.0856 10.0856 12.3749 12.3749 15.2022 15.2022 15.5056 15.5056 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 ( 6525 PWs) bands (ev): -74.9655 -74.9655 -43.7961 -43.7961 -39.3319 -39.3319 -39.3304 -39.3304 -36.1317 -36.1317 -36.1208 -36.1208 0.5290 0.5290 5.0249 5.0249 5.7488 5.7488 5.9067 5.9067 6.5126 6.5126 6.8301 6.8301 7.4307 7.4307 9.2472 9.2472 11.0965 11.0965 12.8824 12.8824 13.6127 13.6127 14.4034 14.4034 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 0.5951 0.5951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6520 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3324 -39.3324 -39.3302 -39.3302 -36.1290 -36.1290 -36.1233 -36.1233 0.7798 0.7798 4.4557 4.4557 5.5695 5.5695 5.7399 5.7399 6.6596 6.6596 6.8278 6.8278 7.2444 7.2444 11.1741 11.1741 11.1924 11.1924 12.4901 12.4901 12.6556 12.6556 12.9678 12.9678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6535 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3322 -39.3322 -39.3305 -39.3305 -36.1302 -36.1302 -36.1221 -36.1221 0.6745 0.6745 4.8586 4.8586 5.6959 5.6959 5.8746 5.8746 6.5876 6.5876 6.8198 6.8198 7.2683 7.2683 9.7878 9.7878 10.2615 10.2615 12.2130 12.2130 14.1677 14.1677 14.2614 14.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6538 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3307 -39.3307 -36.1301 -36.1301 -36.1217 -36.1217 0.6515 0.6515 5.4262 5.4262 5.9674 5.9674 6.1993 6.1993 6.5381 6.5381 6.8550 6.8550 7.4193 7.4193 8.4869 8.4869 8.9488 8.9488 10.6121 10.6121 15.5421 15.5421 16.1659 16.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6530 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3328 -39.3328 -39.3307 -39.3307 -36.1292 -36.1292 -36.1222 -36.1222 0.7184 0.7184 5.8641 5.8641 6.0982 6.0982 6.5890 6.5890 6.7332 6.7332 6.9052 6.9052 7.5224 7.5224 7.7110 7.7110 8.0469 8.0469 9.2117 9.2117 15.5030 15.5030 17.8088 17.8088 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 0.9523 0.9523 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6541 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3328 -39.3328 -39.3309 -39.3309 -36.1280 -36.1280 -36.1232 -36.1232 0.8280 0.8280 5.9432 5.9432 6.0591 6.0591 6.3698 6.3698 6.7514 6.7514 6.7862 6.7862 7.0960 7.0960 7.6053 7.6053 7.9709 7.9709 10.1485 10.1485 15.6726 15.6726 17.9343 17.9343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6543 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3324 -39.3324 -39.3310 -39.3310 -36.1268 -36.1268 -36.1246 -36.1246 0.9067 0.9067 5.0822 5.0822 5.8321 5.8321 5.9842 5.9842 6.6719 6.6719 6.8098 6.8098 7.1657 7.1657 8.2331 8.2331 9.0642 9.0642 11.5996 11.5996 15.8521 15.8521 15.9897 15.9897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6525 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3324 -39.3324 -39.3305 -39.3305 -36.1271 -36.1271 -36.1248 -36.1248 0.8886 0.8886 4.4919 4.4919 5.6230 5.6230 5.7808 5.7808 6.6741 6.6741 6.8536 6.8536 7.1958 7.1958 9.6744 9.6744 10.4162 10.4162 12.4546 12.4546 13.6763 13.6763 14.2985 14.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6526 PWs) bands (ev): -74.9656 -74.9656 -43.7960 -43.7960 -39.3313 -39.3313 -39.3303 -39.3303 -36.1349 -36.1349 -36.1183 -36.1183 0.1834 0.1834 5.5790 5.5790 5.9136 5.9136 6.0998 6.0998 6.3777 6.3777 6.7245 6.7245 7.9490 7.9490 9.5174 9.5174 10.2271 10.2271 12.6184 12.6184 14.3288 14.3288 14.7487 14.7487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6515 PWs) bands (ev): -74.9656 -74.9656 -43.7959 -43.7959 -39.3310 -39.3310 -39.3302 -39.3302 -36.1362 -36.1362 -36.1174 -36.1174 0.0540 0.0540 5.6977 5.6977 5.9229 5.9229 6.1278 6.1278 6.3377 6.3377 6.6947 6.6947 8.1675 8.1675 9.3372 9.3372 10.9984 10.9984 13.3002 13.3002 14.3213 14.3213 14.4495 14.4495 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6535 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3319 -39.3319 -39.3306 -39.3306 -36.1316 -36.1316 -36.1207 -36.1207 0.5212 0.5212 5.2403 5.2403 5.8942 5.8942 6.0064 6.0064 6.4671 6.4671 6.8589 6.8589 7.6837 7.6837 8.5105 8.5105 10.0870 10.0870 12.1844 12.1844 14.1593 14.1593 15.5294 15.5294 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 ( 6531 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3309 -39.3309 -36.1278 -36.1278 -36.1239 -36.1239 0.8637 0.8637 4.9007 4.9007 5.7795 5.7795 5.9265 5.9265 6.6430 6.6430 6.8847 6.8847 7.2175 7.2175 8.5470 8.5470 9.2865 9.2865 12.9127 12.9127 13.7021 13.7021 16.2743 16.2743 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 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6535 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3322 -39.3322 -39.3305 -39.3305 -36.1302 -36.1302 -36.1221 -36.1221 0.6745 0.6745 4.8586 4.8586 5.6959 5.6959 5.8746 5.8746 6.5876 6.5876 6.8198 6.8198 7.2683 7.2683 9.7878 9.7878 10.2615 10.2615 12.2130 12.2130 14.1677 14.1677 14.2614 14.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6525 PWs) bands (ev): -74.9655 -74.9655 -43.7961 -43.7961 -39.3319 -39.3319 -39.3304 -39.3304 -36.1317 -36.1317 -36.1208 -36.1208 0.5290 0.5290 5.0249 5.0249 5.7488 5.7488 5.9067 5.9067 6.5126 6.5126 6.8301 6.8301 7.4307 7.4307 9.2472 9.2472 11.0965 11.0965 12.8824 12.8824 13.6127 13.6127 14.4034 14.4034 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 0.5951 0.5951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6535 PWs) bands (ev): -74.9655 -74.9655 -43.7962 -43.7962 -39.3319 -39.3319 -39.3306 -39.3306 -36.1316 -36.1316 -36.1207 -36.1207 0.5212 0.5212 5.2403 5.2403 5.8942 5.8942 6.0064 6.0064 6.4671 6.4671 6.8589 6.8589 7.6837 7.6837 8.5105 8.5105 10.0870 10.0870 12.1844 12.1844 14.1593 14.1593 15.5294 15.5294 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 ( 6538 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3307 -39.3307 -36.1301 -36.1301 -36.1217 -36.1217 0.6515 0.6515 5.4262 5.4262 5.9674 5.9674 6.1993 6.1993 6.5381 6.5381 6.8550 6.8550 7.4193 7.4193 8.4869 8.4869 8.9488 8.9488 10.6121 10.6121 15.5421 15.5421 16.1659 16.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6551 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3326 -39.3326 -39.3310 -39.3310 -36.1280 -36.1280 -36.1234 -36.1234 0.8379 0.8379 5.5512 5.5512 5.9758 5.9758 6.1072 6.1072 6.7124 6.7124 6.9714 6.9714 7.3976 7.3976 7.6218 7.6218 8.1117 8.1117 11.2302 11.2302 15.7536 15.7536 15.8326 15.8326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6557 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3324 -39.3324 -39.3312 -39.3312 -36.1261 -36.1261 -36.1252 -36.1252 0.9407 0.9407 5.2557 5.2557 5.9254 5.9254 6.0104 6.0104 6.7514 6.7514 6.9081 6.9081 7.3662 7.3662 7.5536 7.5536 8.2508 8.2508 12.6242 12.6242 14.5964 14.5964 16.5208 16.5209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6531 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3309 -39.3309 -36.1278 -36.1278 -36.1239 -36.1239 0.8637 0.8637 4.9007 4.9007 5.7795 5.7795 5.9265 5.9265 6.6430 6.6430 6.8847 6.8847 7.2175 7.2175 8.5470 8.5470 9.2865 9.2865 12.9127 12.9127 13.7021 13.7021 16.2743 16.2743 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 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6525 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3324 -39.3324 -39.3305 -39.3305 -36.1271 -36.1271 -36.1248 -36.1248 0.8886 0.8886 4.4919 4.4919 5.6230 5.6230 5.7808 5.7808 6.6741 6.6741 6.8536 6.8536 7.1958 7.1958 9.6744 9.6744 10.4162 10.4162 12.4546 12.4546 13.6763 13.6763 14.2985 14.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6531 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3309 -39.3309 -36.1278 -36.1278 -36.1239 -36.1239 0.8637 0.8637 4.9007 4.9007 5.7795 5.7795 5.9265 5.9265 6.6430 6.6430 6.8847 6.8847 7.2175 7.2175 8.5470 8.5470 9.2865 9.2865 12.9127 12.9127 13.7021 13.7021 16.2743 16.2743 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 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6551 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3326 -39.3326 -39.3310 -39.3310 -36.1280 -36.1280 -36.1234 -36.1234 0.8379 0.8379 5.5512 5.5512 5.9758 5.9758 6.1072 6.1072 6.7124 6.7124 6.9714 6.9714 7.3976 7.3976 7.6218 7.6218 8.1117 8.1117 11.2302 11.2302 15.7536 15.7536 15.8326 15.8326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6541 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3328 -39.3328 -39.3309 -39.3309 -36.1280 -36.1280 -36.1232 -36.1232 0.8280 0.8280 5.9432 5.9432 6.0591 6.0591 6.3698 6.3698 6.7514 6.7514 6.7862 6.7862 7.0960 7.0960 7.6053 7.6053 7.9709 7.9709 10.1485 10.1485 15.6726 15.6726 17.9343 17.9343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6543 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3324 -39.3324 -39.3310 -39.3310 -36.1268 -36.1268 -36.1246 -36.1246 0.9067 0.9067 5.0822 5.0822 5.8321 5.8321 5.9842 5.9842 6.6719 6.6719 6.8098 6.8098 7.1657 7.1657 8.2331 8.2331 9.0642 9.0642 11.5996 11.5996 15.8521 15.8521 15.9897 15.9897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6531 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3323 -39.3323 -39.3309 -39.3309 -36.1278 -36.1278 -36.1239 -36.1239 0.8637 0.8637 4.9007 4.9007 5.7795 5.7795 5.9265 5.9265 6.6430 6.6430 6.8847 6.8847 7.2175 7.2175 8.5470 8.5470 9.2865 9.2865 12.9127 12.9127 13.7021 13.7021 16.2743 16.2744 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 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6541 PWs) bands (ev): -74.9655 -74.9655 -43.7963 -43.7963 -39.3322 -39.3322 -39.3309 -39.3309 -36.1282 -36.1282 -36.1236 -36.1236 0.8445 0.8445 4.8273 4.8273 5.7931 5.7931 5.9105 5.9105 6.6117 6.6117 6.8819 6.8819 7.4686 7.4686 8.0238 8.0238 10.0856 10.0856 12.3749 12.3749 15.2022 15.2022 15.5056 15.5056 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 ( 6557 PWs) bands (ev): -74.9655 -74.9655 -43.7964 -43.7964 -39.3324 -39.3324 -39.3312 -39.3312 -36.1261 -36.1261 -36.1252 -36.1252 0.9407 0.9407 5.2557 5.2557 5.9254 5.9254 6.0104 6.0104 6.7514 6.7514 6.9081 6.9081 7.3662 7.3662 7.5536 7.5536 8.2508 8.2508 12.6242 12.6242 14.5964 14.5964 16.5209 16.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2524 ev ! total energy = -301.11277696 Ry Harris-Foulkes estimate = -301.11277696 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -170.73824547 Ry hartree contribution = 92.55565293 Ry xc contribution = -44.87408257 Ry ewald contribution = -178.05590141 Ry smearing contrib. (-TS) = -0.00020044 Ry convergence has been achieved in 8 iterations Writing output data file Li2GePd.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 34.30s CPU 34.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.84s CPU 29.29s WALL ( 8 calls) sum_band : 5.08s CPU 5.14s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.33s CPU 0.35s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 748 calls) cegterg : 27.85s CPU 28.14s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.44s WALL ( 352 calls) addusdens : 0.27s CPU 0.28s WALL ( 8 calls) Called by *egterg: h_psi : 22.16s CPU 22.41s WALL ( 1418 calls) s_psi : 0.39s CPU 0.44s WALL ( 1418 calls) g_psi : 0.06s CPU 0.05s WALL ( 1022 calls) cdiaghg : 4.31s CPU 4.52s WALL ( 1374 calls) cegterg:over : 0.64s CPU 0.60s WALL ( 1022 calls) cegterg:upda : 0.62s CPU 0.61s WALL ( 1022 calls) cegterg:last : 0.24s CPU 0.21s WALL ( 352 calls) cdiaghg:chol : 0.27s CPU 0.28s WALL ( 1374 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 1374 calls) cdiaghg:para : 0.34s CPU 0.29s WALL ( 2748 calls) Called by h_psi: h_psi:vloc : 21.04s CPU 21.15s WALL ( 1418 calls) h_psi:vnl : 1.08s CPU 1.21s WALL ( 1418 calls) add_vuspsi : 0.54s CPU 0.55s WALL ( 1418 calls) General routines calbec : 0.70s CPU 0.84s WALL ( 1770 calls) fft : 0.06s CPU 0.08s WALL ( 263 calls) ffts : 0.03s CPU 0.02s WALL ( 68 calls) fftw : 23.64s CPU 23.72s WALL ( 161948 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 7.54s CPU 7.51s WALL ( 162279 calls) PWSCF : 39.48s CPU 41.52s WALL This run was terminated on: 19: 9:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=