Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 5 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 53 53 15 1535 1535 231 Max 54 54 16 1538 1538 234 Sum 1915 1915 547 55345 55345 8363 bravais-lattice index = 14 lattice parameter (alat) = 8.2072 a.u. unit-cell volume = 390.9003 (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 = 412.0000 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)= 8.207174 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Zn 12.00 65.40900 Zn( 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: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 400, 30) NL pseudopotentials 0.23 Mb ( 200, 76) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1536) G-vector shells 0.00 Mb ( 415) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 400, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 21.98666, renormalised to 22.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 37.1 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 = 3.67E-05, avg # of iterations = 4.9 total cpu time spent up to now is 12.5 secs total energy = -189.90423601 Ry Harris-Foulkes estimate = -189.90736907 Ry estimated scf accuracy < 0.00927450 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -189.90413222 Ry Harris-Foulkes estimate = -189.90541604 Ry estimated scf accuracy < 0.00197238 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 2.2 total cpu time spent up to now is 19.5 secs total energy = -189.90463098 Ry Harris-Foulkes estimate = -189.90552207 Ry estimated scf accuracy < 0.00191865 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-06, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -189.90500665 Ry Harris-Foulkes estimate = -189.90500836 Ry estimated scf accuracy < 0.00000545 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27.4 secs total energy = -189.90501347 Ry Harris-Foulkes estimate = -189.90501467 Ry estimated scf accuracy < 0.00000231 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.2 total cpu time spent up to now is 30.6 secs total energy = -189.90501383 Ry Harris-Foulkes estimate = -189.90501384 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.8 total cpu time spent up to now is 34.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -39.3981 -39.3981 -39.3774 -39.3774 -3.3902 -3.3902 -0.9691 -0.9691 -0.9691 -0.9691 -0.6432 -0.6432 -0.5994 -0.5994 -0.5994 -0.5994 6.1718 6.1718 6.6406 6.6406 6.8619 6.8619 6.8619 6.8619 9.8593 9.8593 9.8593 9.8593 9.8747 9.8747 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 0.0000 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 ( 6903 PWs) bands (ev): -39.3971 -39.3971 -39.3784 -39.3784 -3.2174 -3.2174 -0.9712 -0.9712 -0.9642 -0.9642 -0.6376 -0.6376 -0.6088 -0.6088 -0.5969 -0.5969 4.4024 4.4024 6.5720 6.5720 6.7055 6.7055 7.6422 7.6422 10.0005 10.0005 10.0554 10.0554 10.5095 10.5095 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 0.0001 0.0001 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 ( 6889 PWs) bands (ev): -39.3940 -39.3940 -39.3811 -39.3811 -2.7269 -2.7269 -0.9785 -0.9785 -0.9561 -0.9561 -0.6423 -0.6423 -0.6138 -0.6138 -0.5890 -0.5890 2.3981 2.3981 6.4138 6.4138 6.5270 6.5270 8.2101 8.2101 8.9536 8.9536 9.0250 9.0250 10.4588 10.4588 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 0.9112 0.9112 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6910 PWs) bands (ev): -39.3898 -39.3898 -39.3852 -39.3852 -2.1080 -2.1080 -0.9866 -0.9866 -0.9584 -0.9584 -0.6619 -0.6619 -0.6116 -0.6116 -0.5801 -0.5801 0.9962 0.9962 6.4205 6.4205 6.5283 6.5283 8.1443 8.1443 8.2080 8.2080 8.6993 8.6993 10.1033 10.1033 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 0.8623 0.8623 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6903 PWs) bands (ev): -39.3971 -39.3971 -39.3784 -39.3784 -3.2174 -3.2174 -0.9712 -0.9712 -0.9642 -0.9642 -0.6376 -0.6376 -0.6088 -0.6088 -0.5969 -0.5969 4.4024 4.4024 6.5720 6.5720 6.7055 6.7055 7.6422 7.6422 10.0005 10.0005 10.0554 10.0554 10.5095 10.5095 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 0.0001 0.0001 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 ( 6907 PWs) bands (ev): -39.3968 -39.3968 -39.3787 -39.3787 -3.1655 -3.1655 -0.9674 -0.9674 -0.9644 -0.9644 -0.6345 -0.6345 -0.6108 -0.6108 -0.5937 -0.5937 4.6282 4.6282 5.8555 5.8555 5.9726 5.9726 8.2725 8.2725 9.7735 9.7735 9.9389 9.9389 10.7406 10.7406 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 ( 6895 PWs) bands (ev): -39.3946 -39.3946 -39.3806 -39.3806 -2.7993 -2.7993 -0.9679 -0.9679 -0.9523 -0.9523 -0.6282 -0.6282 -0.6134 -0.6134 -0.5831 -0.5831 3.0785 3.0785 5.4562 5.4562 5.9135 5.9135 7.4166 7.4166 9.8864 9.8864 10.5130 10.5130 10.6506 10.6506 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 ( 6909 PWs) bands (ev): -39.3910 -39.3910 -39.3839 -39.3839 -2.2403 -2.2403 -0.9685 -0.9685 -0.9332 -0.9332 -0.6330 -0.6330 -0.6035 -0.6035 -0.5583 -0.5583 1.4968 1.4968 5.4258 5.4258 5.5975 5.5975 7.2264 7.2264 9.7540 9.7540 10.0207 10.0207 11.0174 11.0174 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 ( 6896 PWs) bands (ev): -39.3881 -39.3881 -39.3868 -39.3868 -1.9761 -1.9761 -0.9722 -0.9722 -0.9231 -0.9231 -0.6388 -0.6388 -0.6037 -0.6037 -0.5377 -0.5377 0.9403 0.9403 5.0429 5.0429 5.8345 5.8345 7.7396 7.7396 9.0949 9.0949 9.7466 9.7466 11.2765 11.2765 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 ( 6911 PWs) bands (ev): -39.3922 -39.3922 -39.3829 -39.3829 -2.4128 -2.4128 -0.9782 -0.9782 -0.9420 -0.9420 -0.6434 -0.6434 -0.6130 -0.6130 -0.5652 -0.5652 1.8945 1.8945 4.8514 4.8514 6.5413 6.5413 8.5288 8.5288 8.8811 8.8811 9.0917 9.0917 11.5612 11.5612 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6891 PWs) bands (ev): -39.3954 -39.3954 -39.3799 -39.3799 -2.9434 -2.9434 -0.9740 -0.9740 -0.9566 -0.9566 -0.6317 -0.6317 -0.6213 -0.6213 -0.5866 -0.5866 3.3780 3.3780 5.3120 5.3120 7.0478 7.0478 8.3517 8.3517 9.2888 9.2888 9.5298 9.5298 10.4510 10.4510 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 ( 6889 PWs) bands (ev): -39.3940 -39.3940 -39.3811 -39.3811 -2.7269 -2.7269 -0.9785 -0.9785 -0.9561 -0.9561 -0.6423 -0.6423 -0.6138 -0.6138 -0.5890 -0.5890 2.3981 2.3981 6.4138 6.4138 6.5270 6.5270 8.2101 8.2101 8.9536 8.9536 9.0250 9.0250 10.4588 10.4588 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 0.9112 0.9112 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6895 PWs) bands (ev): -39.3946 -39.3946 -39.3806 -39.3806 -2.7993 -2.7993 -0.9679 -0.9679 -0.9523 -0.9523 -0.6282 -0.6282 -0.6134 -0.6134 -0.5831 -0.5831 3.0785 3.0785 5.4562 5.4562 5.9135 5.9135 7.4166 7.4166 9.8864 9.8864 10.5130 10.5130 10.6506 10.6506 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 ( 6907 PWs) bands (ev): -39.3937 -39.3937 -39.3814 -39.3814 -2.6141 -2.6141 -0.9534 -0.9534 -0.9255 -0.9255 -0.6137 -0.6137 -0.5764 -0.5764 -0.5736 -0.5736 3.4804 3.4804 4.7061 4.7061 4.8049 4.8049 5.8139 5.8139 10.1046 10.1046 12.0022 12.0022 12.1253 12.1253 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 ( 6917 PWs) bands (ev): -39.3915 -39.3915 -39.3834 -39.3834 -2.2634 -2.2634 -0.9508 -0.9508 -0.8704 -0.8704 -0.6073 -0.6073 -0.5736 -0.5736 -0.4621 -0.4621 2.3517 2.3517 4.2330 4.2330 4.5289 4.5289 5.6625 5.6625 10.5742 10.5742 11.9065 11.9065 12.1026 12.1026 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 ( 6892 PWs) bands (ev): -39.3886 -39.3886 -39.3862 -39.3862 -1.9808 -1.9808 -0.9548 -0.9548 -0.8425 -0.8425 -0.6121 -0.6121 -0.5813 -0.5813 -0.3351 -0.3351 1.4012 1.4012 3.5885 3.5885 4.8034 4.8034 6.5928 6.5928 11.1585 11.1585 11.3388 11.3388 11.8927 11.8927 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 ( 6905 PWs) bands (ev): -39.3893 -39.3893 -39.3855 -39.3855 -2.0412 -2.0412 -0.9673 -0.9673 -0.8881 -0.8881 -0.6312 -0.6312 -0.5984 -0.5984 -0.4776 -0.4776 1.4868 1.4868 3.6850 3.6850 5.5416 5.5416 7.5625 7.5625 10.1917 10.1917 10.2863 10.2863 12.2261 12.2261 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 ( 6911 PWs) bands (ev): -39.3922 -39.3922 -39.3829 -39.3829 -2.4128 -2.4128 -0.9782 -0.9782 -0.9420 -0.9420 -0.6434 -0.6434 -0.6130 -0.6130 -0.5652 -0.5652 1.8945 1.8945 4.8514 4.8514 6.5413 6.5413 8.5288 8.5288 8.8811 8.8811 9.0917 9.0917 11.5612 11.5612 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6910 PWs) bands (ev): -39.3898 -39.3898 -39.3852 -39.3852 -2.1080 -2.1080 -0.9866 -0.9866 -0.9584 -0.9584 -0.6619 -0.6619 -0.6116 -0.6116 -0.5801 -0.5801 0.9962 0.9962 6.4205 6.4205 6.5283 6.5283 8.1443 8.1443 8.2080 8.2080 8.6993 8.6993 10.1033 10.1033 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 0.8623 0.8623 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6909 PWs) bands (ev): -39.3910 -39.3910 -39.3839 -39.3839 -2.2403 -2.2403 -0.9685 -0.9685 -0.9332 -0.9332 -0.6330 -0.6330 -0.6035 -0.6035 -0.5583 -0.5583 1.4968 1.4968 5.4258 5.4258 5.5975 5.5975 7.2264 7.2264 9.7540 9.7540 10.0207 10.0207 11.0174 11.0174 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 ( 6917 PWs) bands (ev): -39.3915 -39.3915 -39.3834 -39.3834 -2.2634 -2.2634 -0.9508 -0.9508 -0.8704 -0.8704 -0.6073 -0.6073 -0.5736 -0.5736 -0.4621 -0.4621 2.3517 2.3517 4.2330 4.2330 4.5289 4.5289 5.6625 5.6625 10.5742 10.5742 11.9065 11.9065 12.1026 12.1026 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 ( 6906 PWs) bands (ev): -39.3912 -39.3912 -39.3836 -39.3836 -2.1898 -2.1898 -0.9442 -0.9442 -0.8173 -0.8173 -0.5990 -0.5990 -0.5533 -0.5533 -0.2676 -0.2676 2.8640 2.8640 3.8365 3.8365 4.0486 4.0486 4.1400 4.1400 10.2350 10.2350 13.5236 13.5236 13.6904 13.6904 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 ( 6914 PWs) bands (ev): -39.3901 -39.3901 -39.3846 -39.3846 -2.0772 -2.0772 -0.9451 -0.9451 -0.8065 -0.8065 -0.6006 -0.6006 -0.5582 -0.5582 -0.1629 -0.1629 2.4065 2.4065 2.8452 2.8452 4.1903 4.1903 5.2523 5.2523 10.6465 10.6465 13.0376 13.0376 13.2022 13.2022 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 ( 6892 PWs) bands (ev): -39.3886 -39.3886 -39.3862 -39.3862 -1.9808 -1.9808 -0.9548 -0.9548 -0.8425 -0.8425 -0.6121 -0.6121 -0.5813 -0.5813 -0.3351 -0.3351 1.4012 1.4012 3.5885 3.5885 4.8034 4.8034 6.5928 6.5928 11.1585 11.1585 11.3388 11.3388 11.8927 11.8927 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 ( 6896 PWs) bands (ev): -39.3881 -39.3881 -39.3868 -39.3868 -1.9761 -1.9761 -0.9722 -0.9722 -0.9231 -0.9231 -0.6388 -0.6388 -0.6037 -0.6037 -0.5377 -0.5377 0.9403 0.9403 5.0429 5.0429 5.8345 5.8345 7.7396 7.7396 9.0949 9.0949 9.7466 9.7466 11.2765 11.2765 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 ( 6895 PWs) bands (ev): -39.3946 -39.3946 -39.3806 -39.3806 -2.7993 -2.7993 -0.9679 -0.9679 -0.9523 -0.9523 -0.6282 -0.6282 -0.6134 -0.6134 -0.5831 -0.5831 3.0785 3.0785 5.4562 5.4562 5.9135 5.9135 7.4166 7.4166 9.8864 9.8864 10.5130 10.5130 10.6506 10.6506 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 ( 6891 PWs) bands (ev): -39.3954 -39.3954 -39.3799 -39.3799 -2.9434 -2.9434 -0.9740 -0.9740 -0.9566 -0.9566 -0.6317 -0.6317 -0.6213 -0.6213 -0.5866 -0.5866 3.3780 3.3780 5.3120 5.3120 7.0478 7.0478 8.3517 8.3517 9.2888 9.2888 9.5298 9.5298 10.4510 10.4510 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 ( 6914 PWs) bands (ev): -39.3923 -39.3923 -39.3827 -39.3827 -2.4164 -2.4164 -0.9629 -0.9629 -0.9235 -0.9235 -0.6192 -0.6192 -0.6062 -0.6062 -0.5480 -0.5480 2.3284 2.3284 4.3706 4.3706 5.4963 5.4963 7.1630 7.1630 9.8406 9.8406 10.8145 10.8145 11.5071 11.5071 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 ( 6900 PWs) bands (ev): -39.3891 -39.3891 -39.3857 -39.3857 -2.0216 -2.0216 -0.9613 -0.9613 -0.8736 -0.8736 -0.6171 -0.6171 -0.5948 -0.5948 -0.4414 -0.4414 1.3913 1.3913 4.1174 4.1174 4.6700 4.6700 7.9642 7.9642 8.9666 8.9666 11.7299 11.7299 12.2323 12.2323 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 ( 6909 PWs) bands (ev): -39.3910 -39.3910 -39.3839 -39.3839 -2.2403 -2.2403 -0.9685 -0.9685 -0.9332 -0.9332 -0.6330 -0.6330 -0.6035 -0.6035 -0.5583 -0.5583 1.4968 1.4968 5.4258 5.4258 5.5975 5.5975 7.2264 7.2264 9.7540 9.7540 10.0207 10.0207 11.0174 11.0174 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 ( 6911 PWs) bands (ev): -39.3922 -39.3922 -39.3829 -39.3829 -2.4128 -2.4128 -0.9782 -0.9782 -0.9420 -0.9420 -0.6434 -0.6434 -0.6130 -0.6130 -0.5652 -0.5652 1.8945 1.8945 4.8514 4.8514 6.5413 6.5413 8.5288 8.5288 8.8811 8.8811 9.0917 9.0917 11.5612 11.5612 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6914 PWs) bands (ev): -39.3923 -39.3923 -39.3827 -39.3827 -2.4164 -2.4164 -0.9629 -0.9629 -0.9235 -0.9235 -0.6192 -0.6192 -0.6062 -0.6062 -0.5480 -0.5480 2.3284 2.3284 4.3706 4.3706 5.4963 5.4963 7.1630 7.1630 9.8406 9.8406 10.8145 10.8145 11.5071 11.5071 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 ( 6917 PWs) bands (ev): -39.3915 -39.3915 -39.3834 -39.3834 -2.2634 -2.2634 -0.9508 -0.9508 -0.8704 -0.8704 -0.6073 -0.6073 -0.5736 -0.5736 -0.4621 -0.4621 2.3517 2.3517 4.2330 4.2330 4.5289 4.5289 5.6625 5.6625 10.5742 10.5742 11.9065 11.9065 12.1026 12.1026 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 ( 6905 PWs) bands (ev): -39.3898 -39.3898 -39.3849 -39.3849 -2.0629 -2.0629 -0.9491 -0.9491 -0.8253 -0.8253 -0.6037 -0.6037 -0.5715 -0.5715 -0.2687 -0.2687 2.0601 2.0601 3.4188 3.4188 3.7953 3.7953 6.3834 6.3834 10.9641 10.9641 11.0093 11.0093 13.9060 13.9061 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 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6893 PWs) bands (ev): -39.3878 -39.3878 -39.3869 -39.3869 -1.9509 -1.9509 -0.9540 -0.9540 -0.8248 -0.8248 -0.6077 -0.6077 -0.5831 -0.5831 -0.2301 -0.2301 1.6235 1.6235 3.2309 3.2309 3.8944 3.8944 7.6625 7.6625 9.6141 9.6141 12.0949 12.0949 12.8240 12.8240 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 ( 6900 PWs) bands (ev): -39.3891 -39.3891 -39.3857 -39.3857 -2.0216 -2.0216 -0.9613 -0.9613 -0.8736 -0.8736 -0.6171 -0.6171 -0.5948 -0.5948 -0.4414 -0.4414 1.3913 1.3913 4.1174 4.1174 4.6700 4.6700 7.9642 7.9642 8.9666 8.9666 11.7299 11.7299 12.2323 12.2323 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 ( 6896 PWs) bands (ev): -39.3881 -39.3881 -39.3868 -39.3868 -1.9761 -1.9761 -0.9722 -0.9722 -0.9231 -0.9231 -0.6388 -0.6388 -0.6037 -0.6037 -0.5377 -0.5377 0.9403 0.9403 5.0429 5.0429 5.8345 5.8345 7.7396 7.7396 9.0949 9.0949 9.7466 9.7466 11.2765 11.2765 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 ( 6900 PWs) bands (ev): -39.3891 -39.3891 -39.3857 -39.3857 -2.0216 -2.0216 -0.9613 -0.9613 -0.8736 -0.8736 -0.6171 -0.6171 -0.5948 -0.5948 -0.4414 -0.4414 1.3913 1.3913 4.1174 4.1174 4.6700 4.6700 7.9642 7.9642 8.9666 8.9666 11.7299 11.7299 12.2323 12.2323 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 ( 6905 PWs) bands (ev): -39.3898 -39.3898 -39.3849 -39.3849 -2.0629 -2.0629 -0.9491 -0.9491 -0.8253 -0.8253 -0.6037 -0.6037 -0.5715 -0.5715 -0.2687 -0.2687 2.0601 2.0601 3.4188 3.4188 3.7953 3.7953 6.3834 6.3834 10.9641 10.9641 11.0093 11.0093 13.9061 13.9061 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 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6914 PWs) bands (ev): -39.3901 -39.3901 -39.3846 -39.3846 -2.0772 -2.0772 -0.9451 -0.9451 -0.8065 -0.8065 -0.6006 -0.6006 -0.5582 -0.5582 -0.1629 -0.1629 2.4065 2.4065 2.8452 2.8452 4.1903 4.1903 5.2523 5.2523 10.6465 10.6465 13.0376 13.0376 13.2022 13.2022 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 ( 6892 PWs) bands (ev): -39.3886 -39.3886 -39.3862 -39.3862 -1.9808 -1.9808 -0.9548 -0.9548 -0.8425 -0.8425 -0.6121 -0.6121 -0.5813 -0.5813 -0.3351 -0.3351 1.4012 1.4012 3.5885 3.5885 4.8034 4.8034 6.5928 6.5928 11.1585 11.1585 11.3388 11.3388 11.8927 11.8927 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 ( 6900 PWs) bands (ev): -39.3891 -39.3891 -39.3857 -39.3857 -2.0216 -2.0216 -0.9613 -0.9613 -0.8736 -0.8736 -0.6171 -0.6171 -0.5948 -0.5948 -0.4414 -0.4414 1.3913 1.3913 4.1174 4.1174 4.6700 4.6700 7.9642 7.9642 8.9666 8.9666 11.7299 11.7299 12.2323 12.2323 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 ( 6905 PWs) bands (ev): -39.3893 -39.3893 -39.3855 -39.3855 -2.0412 -2.0412 -0.9673 -0.9673 -0.8881 -0.8881 -0.6312 -0.6312 -0.5984 -0.5984 -0.4776 -0.4776 1.4868 1.4868 3.6850 3.6850 5.5416 5.5416 7.5625 7.5625 10.1917 10.1917 10.2863 10.2863 12.2261 12.2261 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 ( 6893 PWs) bands (ev): -39.3878 -39.3878 -39.3869 -39.3869 -1.9509 -1.9509 -0.9540 -0.9540 -0.8248 -0.8248 -0.6077 -0.6077 -0.5831 -0.5831 -0.2301 -0.2301 1.6235 1.6235 3.2309 3.2309 3.8944 3.8944 7.6625 7.6625 9.6141 9.6141 12.0949 12.0949 12.8240 12.8240 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 6.4454 ev ! total energy = -189.90501384 Ry Harris-Foulkes estimate = -189.90501384 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.63691550 Ry hartree contribution = 66.14000531 Ry xc contribution = -61.12570745 Ry ewald contribution = -94.28235285 Ry smearing contrib. (-TS) = -0.00004335 Ry convergence has been achieved in 7 iterations Writing output data file Li2ZnGe.save init_run : 1.78s CPU 1.87s WALL ( 1 calls) electrons : 30.50s CPU 30.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.86s CPU 26.26s WALL ( 8 calls) sum_band : 4.36s CPU 4.42s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.24s CPU 0.26s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.10s WALL ( 748 calls) cegterg : 24.81s CPU 25.04s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.43s WALL ( 352 calls) addusdens : 0.19s CPU 0.20s WALL ( 8 calls) Called by *egterg: h_psi : 19.98s CPU 20.20s WALL ( 1448 calls) s_psi : 0.41s CPU 0.41s WALL ( 1448 calls) g_psi : 0.05s CPU 0.04s WALL ( 1052 calls) cdiaghg : 3.79s CPU 3.93s WALL ( 1360 calls) cegterg:over : 0.58s CPU 0.56s WALL ( 1052 calls) cegterg:upda : 0.52s CPU 0.55s WALL ( 1052 calls) cegterg:last : 0.21s CPU 0.18s WALL ( 352 calls) cdiaghg:chol : 0.24s CPU 0.24s WALL ( 1360 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 1360 calls) cdiaghg:para : 0.26s CPU 0.26s WALL ( 2720 calls) Called by h_psi: h_psi:vloc : 18.90s CPU 19.06s WALL ( 1448 calls) h_psi:vnl : 1.02s CPU 1.09s WALL ( 1448 calls) add_vuspsi : 0.51s CPU 0.50s WALL ( 1448 calls) General routines calbec : 0.76s CPU 0.74s WALL ( 1800 calls) fft : 0.04s CPU 0.05s WALL ( 154 calls) fftw : 20.98s CPU 21.43s WALL ( 140096 calls) Parallel routines fft_scatter : 7.08s CPU 7.04s WALL ( 140250 calls) PWSCF : 35.36s CPU 37.03s WALL This run was terminated on: 18:52:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=