Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:44:45 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 90 57 16 3374 1738 260 Max 91 58 17 3377 1759 264 Sum 3241 2077 583 121509 62847 9409 bravais-lattice index = 14 lattice parameter (alat) = 8.5720 a.u. unit-cell volume = 445.3757 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 8.571967 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 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: 121509 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 62847 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 450, 30) NL pseudopotentials 0.26 Mb ( 225, 76) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3375) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 450, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 21.98622, renormalised to 22.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 5.9 total cpu time spent up to now is 15.2 secs total energy = -141.95126702 Ry Harris-Foulkes estimate = -141.95406940 Ry estimated scf accuracy < 0.00798442 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 2.2 total cpu time spent up to now is 19.3 secs total energy = -141.95152188 Ry Harris-Foulkes estimate = -141.95286261 Ry estimated scf accuracy < 0.00238233 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 3.1 total cpu time spent up to now is 24.1 secs total energy = -141.95217487 Ry Harris-Foulkes estimate = -141.95246183 Ry estimated scf accuracy < 0.00058750 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 2.4 total cpu time spent up to now is 28.3 secs total energy = -141.95228333 Ry Harris-Foulkes estimate = -141.95228543 Ry estimated scf accuracy < 0.00000419 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 4.1 total cpu time spent up to now is 33.5 secs total energy = -141.95229022 Ry Harris-Foulkes estimate = -141.95229091 Ry estimated scf accuracy < 0.00000171 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.2 secs total energy = -141.95229039 Ry Harris-Foulkes estimate = -141.95229043 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 3.6 total cpu time spent up to now is 42.1 secs total energy = -141.95229044 Ry Harris-Foulkes estimate = -141.95229044 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 1.4 total cpu time spent up to now is 45.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -39.2401 -39.2401 -39.2280 -39.2280 -2.6043 -2.6043 -2.3599 -2.3599 -2.3599 -2.3599 -1.7177 -1.7177 -1.6508 -1.6508 -1.6508 -1.6508 6.3458 6.3458 6.8852 6.8852 7.1448 7.1448 7.1448 7.1448 10.3133 10.3133 10.3133 10.3133 10.3574 10.3574 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 0.7395 0.7395 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 ( 7838 PWs) bands (ev): -39.2395 -39.2395 -39.2286 -39.2286 -2.4481 -2.4481 -2.3613 -2.3613 -2.3518 -2.3518 -1.7088 -1.7088 -1.6606 -1.6606 -1.6459 -1.6459 4.8199 4.8199 6.8960 6.8960 7.0522 7.0522 7.8907 7.8907 10.2801 10.2801 10.3864 10.3865 10.6139 10.6139 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 0.5631 0.5631 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 ( 7865 PWs) bands (ev): -39.2377 -39.2377 -39.2302 -39.2302 -2.3661 -2.3661 -2.3385 -2.3385 -2.0099 -2.0099 -1.7045 -1.7045 -1.6641 -1.6641 -1.6328 -1.6328 3.0266 3.0266 6.8392 6.8392 6.9577 6.9577 8.3664 8.3664 9.3208 9.3208 9.4843 9.4843 10.6744 10.6744 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 0.9881 0.9881 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7882 PWs) bands (ev): -39.2353 -39.2353 -39.2326 -39.2326 -2.3716 -2.3716 -2.3271 -2.3271 -1.7198 -1.7198 -1.6573 -1.6573 -1.6202 -1.6202 -1.4809 -1.4809 1.7771 1.7771 6.9055 6.9055 6.9974 6.9974 8.4878 8.4878 8.6963 8.6963 8.7234 8.7234 10.5925 10.5925 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 0.3905 0.3905 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7838 PWs) bands (ev): -39.2395 -39.2395 -39.2286 -39.2286 -2.4481 -2.4481 -2.3613 -2.3613 -2.3518 -2.3518 -1.7088 -1.7088 -1.6606 -1.6606 -1.6459 -1.6459 4.8199 4.8199 6.8960 6.8960 7.0522 7.0522 7.8907 7.8907 10.2801 10.2801 10.3864 10.3864 10.6139 10.6139 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 0.5631 0.5631 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 ( 7851 PWs) bands (ev): -39.2393 -39.2393 -39.2287 -39.2287 -2.4674 -2.4674 -2.3539 -2.3539 -2.3010 -2.3010 -1.7049 -1.7049 -1.6470 -1.6470 -1.6426 -1.6426 4.9847 4.9847 6.2712 6.2712 6.4294 6.4294 8.5494 8.5494 10.0830 10.0830 10.3641 10.3641 10.8133 10.8133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7852 PWs) bands (ev): -39.2380 -39.2380 -39.2299 -39.2299 -2.4307 -2.4307 -2.3471 -2.3471 -2.0692 -2.0692 -1.6900 -1.6900 -1.6408 -1.6408 -1.5633 -1.5633 3.6365 3.6365 5.9537 5.9537 6.3184 6.3184 7.9499 7.9499 10.0122 10.0122 10.7187 10.7187 10.8121 10.8121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7872 PWs) bands (ev): -39.2360 -39.2360 -39.2318 -39.2318 -2.4146 -2.4146 -2.3398 -2.3398 -1.8635 -1.8635 -1.6771 -1.6771 -1.6355 -1.6355 -1.2541 -1.2541 2.2312 2.2312 5.9567 5.9567 6.0638 6.0638 7.7214 7.7214 9.9670 9.9670 10.0920 10.0920 11.2916 11.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7846 PWs) bands (ev): -39.2342 -39.2342 -39.2335 -39.2335 -2.4037 -2.4037 -2.3381 -2.3381 -1.8184 -1.8184 -1.6713 -1.6713 -1.6420 -1.6420 -1.0679 -1.0679 1.7492 1.7492 5.5716 5.5716 6.3583 6.3583 8.1252 8.1252 9.4826 9.4826 9.8028 9.8028 11.5692 11.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7868 PWs) bands (ev): -39.2366 -39.2366 -39.2312 -39.2312 -2.3923 -2.3923 -2.3452 -2.3452 -1.8775 -1.8775 -1.6830 -1.6830 -1.6629 -1.6629 -1.4219 -1.4219 2.5836 2.5836 5.3920 5.3920 6.9908 6.9908 8.7274 8.7274 9.3330 9.3330 9.4284 9.4284 11.5686 11.5686 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7844 PWs) bands (ev): -39.2385 -39.2385 -39.2295 -39.2295 -2.3875 -2.3875 -2.3551 -2.3551 -2.1815 -2.1815 -1.6968 -1.6968 -1.6710 -1.6710 -1.6138 -1.6138 3.9020 3.9020 5.8171 5.8171 7.3564 7.3564 8.5771 8.5771 9.7432 9.7432 9.8800 9.8800 10.8229 10.8229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7865 PWs) bands (ev): -39.2377 -39.2377 -39.2302 -39.2302 -2.3661 -2.3661 -2.3385 -2.3385 -2.0099 -2.0099 -1.7045 -1.7045 -1.6641 -1.6641 -1.6328 -1.6328 3.0266 3.0266 6.8392 6.8392 6.9577 6.9577 8.3664 8.3664 9.3208 9.3208 9.4843 9.4843 10.6744 10.6744 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 0.9881 0.9881 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7852 PWs) bands (ev): -39.2380 -39.2380 -39.2299 -39.2299 -2.4307 -2.4307 -2.3471 -2.3471 -2.0692 -2.0692 -1.6900 -1.6900 -1.6408 -1.6408 -1.5633 -1.5633 3.6365 3.6365 5.9537 5.9537 6.3184 6.3184 7.9499 7.9499 10.0122 10.0122 10.7187 10.7187 10.8121 10.8121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7872 PWs) bands (ev): -39.2375 -39.2375 -39.2304 -39.2304 -2.5259 -2.5259 -2.3400 -2.3400 -1.9947 -1.9947 -1.6771 -1.6771 -1.6178 -1.6178 -1.2963 -1.2963 3.9635 3.9635 5.2266 5.2266 5.3710 5.3710 6.4280 6.4280 10.4433 10.4433 11.8926 11.8928 12.0565 12.2808 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 k = 0.0000 0.3299 0.4082 ( 7880 PWs) bands (ev): -39.2363 -39.2363 -39.2315 -39.2315 -2.5480 -2.5480 -2.3343 -2.3343 -1.9316 -1.9316 -1.6663 -1.6663 -1.6098 -1.6098 -0.8634 -0.8634 3.0071 3.0071 4.7885 4.7885 5.0920 5.0920 6.2210 6.2210 10.8140 10.8140 11.9049 11.9049 12.0585 12.0585 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 k = 0.0000 0.3299-0.6415 ( 7876 PWs) bands (ev): -39.2346 -39.2346 -39.2332 -39.2332 -2.5134 -2.5134 -2.3339 -2.3339 -1.8954 -1.8954 -1.6621 -1.6621 -1.6225 -1.6225 -0.5748 -0.5748 2.2079 2.2079 4.1725 4.1725 5.3668 5.3668 7.0566 7.0566 11.2809 11.2809 11.4657 11.4657 11.9932 11.9932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7866 PWs) bands (ev): -39.2350 -39.2350 -39.2328 -39.2328 -2.4520 -2.4520 -2.3399 -2.3399 -1.8752 -1.8752 -1.6654 -1.6654 -1.6492 -1.6492 -0.8887 -0.8887 2.2577 2.2577 4.2735 4.2735 6.0784 6.0784 7.9349 7.9349 10.3814 10.3814 10.6266 10.6266 12.8223 12.8226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7868 PWs) bands (ev): -39.2366 -39.2366 -39.2312 -39.2312 -2.3923 -2.3923 -2.3452 -2.3452 -1.8775 -1.8775 -1.6830 -1.6830 -1.6629 -1.6629 -1.4219 -1.4219 2.5836 2.5836 5.3920 5.3920 6.9908 6.9908 8.7274 8.7274 9.3330 9.3330 9.4284 9.4284 11.5686 11.5686 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7882 PWs) bands (ev): -39.2353 -39.2353 -39.2326 -39.2326 -2.3716 -2.3716 -2.3271 -2.3271 -1.7198 -1.7198 -1.6573 -1.6573 -1.6202 -1.6202 -1.4809 -1.4809 1.7771 1.7771 6.9055 6.9055 6.9974 6.9974 8.4878 8.4878 8.6963 8.6963 8.7234 8.7234 10.5925 10.5925 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 0.3905 0.3905 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7872 PWs) bands (ev): -39.2360 -39.2360 -39.2318 -39.2318 -2.4146 -2.4146 -2.3398 -2.3398 -1.8635 -1.8635 -1.6771 -1.6771 -1.6355 -1.6355 -1.2541 -1.2541 2.2312 2.2312 5.9567 5.9567 6.0638 6.0638 7.7214 7.7214 9.9670 9.9670 10.0920 10.0920 11.2916 11.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7880 PWs) bands (ev): -39.2363 -39.2363 -39.2315 -39.2315 -2.5480 -2.5480 -2.3343 -2.3343 -1.9316 -1.9316 -1.6663 -1.6663 -1.6098 -1.6098 -0.8634 -0.8634 3.0071 3.0071 4.7885 4.7885 5.0920 5.0920 6.2210 6.2210 10.8140 10.8140 11.9049 11.9049 12.0585 12.0585 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 k = 0.0000 0.4949 0.3499 ( 7860 PWs) bands (ev): -39.2360 -39.2360 -39.2317 -39.2317 -2.6319 -2.6319 -2.3288 -2.3288 -1.9274 -1.9274 -1.6588 -1.6588 -1.5878 -1.5878 -0.4651 -0.4651 3.4278 3.4278 4.5303 4.5303 4.6026 4.6026 4.7377 4.7377 10.5035 10.5035 13.3587 13.3587 13.5986 13.5986 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 k = 0.0000 0.4949-0.6999 ( 7898 PWs) bands (ev): -39.2354 -39.2354 -39.2323 -39.2323 -2.6137 -2.6137 -2.3283 -2.3283 -1.9161 -1.9161 -1.6575 -1.6575 -1.5939 -1.5939 -0.3069 -0.3069 3.1583 3.1583 3.4348 3.4348 4.7654 4.7654 5.7920 5.7920 10.8477 10.8477 12.9874 12.9874 13.2764 13.2764 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 k = 0.0000 0.4949-0.5249 ( 7876 PWs) bands (ev): -39.2346 -39.2346 -39.2332 -39.2332 -2.5134 -2.5134 -2.3339 -2.3339 -1.8954 -1.8954 -1.6621 -1.6621 -1.6225 -1.6225 -0.5748 -0.5748 2.2079 2.2079 4.1725 4.1725 5.3668 5.3668 7.0566 7.0566 11.2809 11.2809 11.4657 11.4657 11.9932 11.9932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7846 PWs) bands (ev): -39.2342 -39.2342 -39.2335 -39.2335 -2.4037 -2.4037 -2.3381 -2.3381 -1.8184 -1.8184 -1.6713 -1.6713 -1.6420 -1.6420 -1.0679 -1.0679 1.7492 1.7492 5.5716 5.5716 6.3583 6.3583 8.1252 8.1252 9.4826 9.4826 9.8028 9.8028 11.5692 11.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7852 PWs) bands (ev): -39.2380 -39.2380 -39.2299 -39.2299 -2.4307 -2.4307 -2.3471 -2.3471 -2.0692 -2.0692 -1.6900 -1.6900 -1.6408 -1.6408 -1.5633 -1.5633 3.6365 3.6365 5.9537 5.9537 6.3184 6.3184 7.9499 7.9499 10.0122 10.0122 10.7187 10.7187 10.8121 10.8121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7844 PWs) bands (ev): -39.2385 -39.2385 -39.2295 -39.2295 -2.3875 -2.3875 -2.3551 -2.3551 -2.1815 -2.1815 -1.6968 -1.6968 -1.6710 -1.6710 -1.6138 -1.6138 3.9020 3.9020 5.8171 5.8171 7.3564 7.3564 8.5771 8.5771 9.7432 9.7432 9.8800 9.8800 10.8229 11.0762 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 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 0.3499 ( 7867 PWs) bands (ev): -39.2367 -39.2367 -39.2311 -39.2311 -2.4631 -2.4631 -2.3414 -2.3414 -1.9350 -1.9350 -1.6744 -1.6744 -1.6368 -1.6368 -1.2438 -1.2438 2.9778 2.9778 4.9369 4.9369 5.9878 5.9878 7.6617 7.6617 9.9745 9.9745 11.0535 11.0535 11.7443 11.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7839 PWs) bands (ev): -39.2349 -39.2349 -39.2329 -39.2329 -2.4739 -2.4739 -2.3374 -2.3374 -1.8862 -1.8862 -1.6612 -1.6612 -1.6379 -1.6379 -0.7905 -0.7905 2.1741 2.1741 4.6830 4.6830 5.2389 5.2389 8.3941 8.3941 9.2246 9.2246 11.8512 11.8512 12.1401 12.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7872 PWs) bands (ev): -39.2360 -39.2360 -39.2318 -39.2318 -2.4146 -2.4146 -2.3398 -2.3398 -1.8635 -1.8635 -1.6771 -1.6771 -1.6355 -1.6355 -1.2541 -1.2541 2.2312 2.2312 5.9567 5.9567 6.0638 6.0638 7.7214 7.7214 9.9670 9.9670 10.0920 10.0920 11.2916 11.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7868 PWs) bands (ev): -39.2366 -39.2366 -39.2312 -39.2312 -2.3923 -2.3923 -2.3452 -2.3452 -1.8775 -1.8775 -1.6830 -1.6830 -1.6629 -1.6629 -1.4219 -1.4219 2.5836 2.5836 5.3920 5.3920 6.9908 6.9908 8.7274 8.7274 9.3330 9.3330 9.4284 9.4284 11.5686 11.5686 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7867 PWs) bands (ev): -39.2367 -39.2367 -39.2311 -39.2311 -2.4631 -2.4631 -2.3414 -2.3414 -1.9350 -1.9350 -1.6744 -1.6744 -1.6368 -1.6368 -1.2438 -1.2438 2.9778 2.9778 4.9369 4.9369 5.9878 5.9878 7.6617 7.6617 9.9745 9.9745 11.0535 11.0535 11.7443 11.7443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7880 PWs) bands (ev): -39.2363 -39.2363 -39.2315 -39.2315 -2.5480 -2.5480 -2.3343 -2.3343 -1.9316 -1.9316 -1.6663 -1.6663 -1.6098 -1.6098 -0.8634 -0.8634 3.0071 3.0071 4.7885 4.7885 5.0920 5.0920 6.2210 6.2210 10.8140 10.8140 11.9049 11.9049 12.0585 12.0585 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 k = 0.1429 0.4124-0.7582 ( 7884 PWs) bands (ev): -39.2353 -39.2353 -39.2324 -39.2324 -2.5712 -2.5712 -2.3311 -2.3311 -1.9138 -1.9138 -1.6578 -1.6578 -1.6095 -1.6095 -0.4642 -0.4642 2.8026 2.8026 4.0256 4.0256 4.3805 4.3805 6.8696 6.8696 11.1209 11.1209 11.1732 11.1732 13.7583 13.7583 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 0.8993 0.8993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7874 PWs) bands (ev): -39.2341 -39.2341 -39.2336 -39.2336 -2.5362 -2.5362 -2.3329 -2.3329 -1.9009 -1.9009 -1.6508 -1.6508 -1.6298 -1.6298 -0.4035 -0.4035 2.4480 2.4480 3.8239 3.8239 4.4829 4.4829 8.0825 8.0825 9.8825 9.8825 12.1125 12.1125 12.7544 12.7544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7839 PWs) bands (ev): -39.2349 -39.2349 -39.2329 -39.2329 -2.4739 -2.4739 -2.3374 -2.3374 -1.8862 -1.8862 -1.6612 -1.6612 -1.6379 -1.6379 -0.7905 -0.7905 2.1741 2.1741 4.6830 4.6830 5.2389 5.2389 8.3941 8.3941 9.2246 9.2246 11.8512 11.8512 12.1401 12.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7846 PWs) bands (ev): -39.2342 -39.2342 -39.2335 -39.2335 -2.4037 -2.4037 -2.3381 -2.3381 -1.8184 -1.8184 -1.6713 -1.6713 -1.6420 -1.6420 -1.0679 -1.0679 1.7492 1.7492 5.5716 5.5716 6.3583 6.3583 8.1252 8.1252 9.4826 9.4826 9.8028 9.8028 11.5692 11.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7839 PWs) bands (ev): -39.2349 -39.2349 -39.2329 -39.2329 -2.4739 -2.4739 -2.3374 -2.3374 -1.8862 -1.8862 -1.6612 -1.6612 -1.6379 -1.6379 -0.7905 -0.7905 2.1741 2.1741 4.6830 4.6830 5.2389 5.2389 8.3941 8.3941 9.2246 9.2246 11.8512 11.8512 12.1401 12.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7884 PWs) bands (ev): -39.2353 -39.2353 -39.2324 -39.2324 -2.5712 -2.5712 -2.3311 -2.3311 -1.9138 -1.9138 -1.6578 -1.6578 -1.6095 -1.6095 -0.4642 -0.4642 2.8026 2.8026 4.0256 4.0256 4.3805 4.3805 6.8696 6.8696 11.1209 11.1209 11.1732 11.1732 13.7583 13.7583 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 0.8993 0.8993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7898 PWs) bands (ev): -39.2354 -39.2354 -39.2323 -39.2323 -2.6137 -2.6137 -2.3283 -2.3283 -1.9161 -1.9161 -1.6575 -1.6575 -1.5939 -1.5939 -0.3069 -0.3069 3.1583 3.1583 3.4348 3.4348 4.7654 4.7654 5.7920 5.7920 10.8477 10.8477 12.9874 12.9874 13.2764 13.2764 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 k = 0.2857-0.6598 0.0583 ( 7876 PWs) bands (ev): -39.2346 -39.2346 -39.2332 -39.2332 -2.5134 -2.5134 -2.3339 -2.3339 -1.8954 -1.8954 -1.6621 -1.6621 -1.6225 -1.6225 -0.5748 -0.5748 2.2079 2.2079 4.1725 4.1725 5.3668 5.3668 7.0566 7.0566 11.2809 11.2809 11.4657 11.4657 11.9932 11.9932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7839 PWs) bands (ev): -39.2349 -39.2349 -39.2329 -39.2329 -2.4739 -2.4739 -2.3374 -2.3374 -1.8862 -1.8862 -1.6612 -1.6612 -1.6379 -1.6379 -0.7905 -0.7905 2.1741 2.1741 4.6830 4.6830 5.2389 5.2389 8.3941 8.3941 9.2246 9.2246 11.8512 11.8512 12.1401 12.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7866 PWs) bands (ev): -39.2350 -39.2350 -39.2328 -39.2328 -2.4520 -2.4520 -2.3399 -2.3399 -1.8752 -1.8752 -1.6654 -1.6654 -1.6492 -1.6492 -0.8887 -0.8887 2.2577 2.2577 4.2735 4.2735 6.0784 6.0784 7.9349 7.9349 10.3814 10.3814 10.6266 10.6266 12.3436 12.8225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7874 PWs) bands (ev): -39.2341 -39.2341 -39.2336 -39.2336 -2.5362 -2.5362 -2.3329 -2.3329 -1.9009 -1.9009 -1.6508 -1.6508 -1.6298 -1.6298 -0.4035 -0.4035 2.4480 2.4480 3.8239 3.8239 4.4829 4.4829 8.0825 8.0825 9.8825 9.8825 12.1125 12.1125 12.7544 12.7544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8994 ev ! total energy = -141.95229043 Ry Harris-Foulkes estimate = -141.95229044 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.83263332 Ry hartree contribution = 35.95693918 Ry xc contribution = -36.80645097 Ry ewald contribution = -90.27002513 Ry smearing contrib. (-TS) = -0.00012020 Ry convergence has been achieved in 8 iterations Writing output data file Li2CdGe.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 39.87s CPU 41.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.79s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.45s CPU 35.09s WALL ( 9 calls) sum_band : 5.84s CPU 5.91s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 0.48s CPU 0.52s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 836 calls) cegterg : 32.11s CPU 32.43s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.50s WALL ( 396 calls) addusdens : 0.48s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 25.85s CPU 26.29s WALL ( 1700 calls) s_psi : 0.66s CPU 0.53s WALL ( 1700 calls) g_psi : 0.06s CPU 0.06s WALL ( 1260 calls) cdiaghg : 4.60s CPU 4.53s WALL ( 1612 calls) cegterg:over : 0.67s CPU 0.77s WALL ( 1260 calls) cegterg:upda : 0.71s CPU 0.75s WALL ( 1260 calls) cegterg:last : 0.28s CPU 0.30s WALL ( 435 calls) cdiaghg:chol : 0.28s CPU 0.29s WALL ( 1612 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1612 calls) cdiaghg:para : 0.39s CPU 0.31s WALL ( 3224 calls) Called by h_psi: h_psi:vloc : 24.46s CPU 24.81s WALL ( 1700 calls) h_psi:vnl : 1.30s CPU 1.41s WALL ( 1700 calls) add_vuspsi : 0.64s CPU 0.64s WALL ( 1700 calls) General routines calbec : 0.86s CPU 0.96s WALL ( 2096 calls) fft : 0.12s CPU 0.12s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 26.98s CPU 27.31s WALL ( 161564 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 8.38s CPU 8.84s WALL ( 161909 calls) PWSCF : 45.24s CPU 51.03s WALL This run was terminated on: 16:45:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=