Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 6:47 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 58 57 16 1767 1728 260 Max 61 58 17 1768 1748 264 Sum 2107 2077 583 63615 62583 9409 bravais-lattice index = 14 lattice parameter (alat) = 8.5639 a.u. unit-cell volume = 444.1272 (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 = 416.0000 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)= 8.563950 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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) Hg 12.00 200.59000 Hg( 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: 63615 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 62583 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 442, 30) NL pseudopotentials 0.26 Mb ( 221, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1768) G-vector shells 0.00 Mb ( 454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 442, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.07 Mb ( 76, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 21.99000, 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: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 2.6 total cpu time spent up to now is 11.8 secs total energy = -141.20958562 Ry Harris-Foulkes estimate = -141.30355289 Ry estimated scf accuracy < 0.11885267 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.4 secs total energy = -141.24725692 Ry Harris-Foulkes estimate = -141.29417335 Ry estimated scf accuracy < 0.08062617 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -141.26525315 Ry Harris-Foulkes estimate = -141.26562489 Ry estimated scf accuracy < 0.00069104 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.14E-06, avg # of iterations = 4.8 total cpu time spent up to now is 26.7 secs total energy = -141.26604186 Ry Harris-Foulkes estimate = -141.26612117 Ry estimated scf accuracy < 0.00017049 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 2.5 total cpu time spent up to now is 30.4 secs total energy = -141.26605030 Ry Harris-Foulkes estimate = -141.26606084 Ry estimated scf accuracy < 0.00001528 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 4.0 total cpu time spent up to now is 35.6 secs total energy = -141.26606069 Ry Harris-Foulkes estimate = -141.26606600 Ry estimated scf accuracy < 0.00001129 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 39.1 secs total energy = -141.26606109 Ry Harris-Foulkes estimate = -141.26606163 Ry estimated scf accuracy < 0.00000137 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 43.9 secs total energy = -141.26606170 Ry Harris-Foulkes estimate = -141.26606171 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 4.0 total cpu time spent up to now is 48.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -38.5352 -38.5352 -38.5229 -38.5229 -2.2665 -2.2665 -0.8033 -0.8033 -0.8033 -0.8033 0.8801 0.8801 1.0083 1.0083 1.0083 1.0083 5.9624 5.9624 7.3472 7.3472 7.8061 7.8061 7.8061 7.8061 11.5469 11.5469 11.5469 11.5469 11.6117 11.6117 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 0.9997 0.9997 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 ( 7811 PWs) bands (ev): -38.5345 -38.5345 -38.5234 -38.5234 -2.0936 -2.0936 -0.8074 -0.8074 -0.7919 -0.7919 0.8960 0.8960 0.9786 0.9786 1.0171 1.0171 4.8211 4.8211 7.4947 7.4947 7.7863 7.7863 8.2812 8.2812 10.8202 10.8202 11.4523 11.4523 11.4769 11.4769 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 0.0675 0.0675 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 ( 7835 PWs) bands (ev): -38.5327 -38.5327 -38.5251 -38.5251 -1.5999 -1.5999 -0.8187 -0.8187 -0.7677 -0.7677 0.8820 0.8820 0.9512 0.9512 1.0414 1.0414 3.1312 3.1312 7.6549 7.6549 7.8214 7.8214 8.8060 8.8060 9.9023 9.9023 10.4607 10.4607 10.9810 10.9810 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 0.5249 ( 7861 PWs) bands (ev): -38.5302 -38.5302 -38.5275 -38.5275 -0.9560 -0.9560 -0.8297 -0.8297 -0.7527 -0.7527 0.8008 0.8008 0.9070 0.9070 1.0653 1.0653 1.9192 1.9192 7.9361 7.9361 7.9704 7.9704 8.7877 8.7877 9.4972 9.4972 9.6330 9.6330 10.5943 10.5943 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 0.1650-0.0583 ( 7811 PWs) bands (ev): -38.5345 -38.5345 -38.5234 -38.5234 -2.0936 -2.0936 -0.8074 -0.8074 -0.7919 -0.7919 0.8960 0.8960 0.9786 0.9786 1.0171 1.0171 4.8211 4.8211 7.4947 7.4947 7.7863 7.7863 8.2812 8.2812 10.8202 10.8202 11.4523 11.4523 11.4769 11.4769 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 0.0675 0.0675 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 ( 7823 PWs) bands (ev): -38.5343 -38.5343 -38.5236 -38.5236 -2.0500 -2.0500 -0.7949 -0.7949 -0.7932 -0.7932 0.9048 0.9048 0.9710 0.9710 1.0252 1.0252 4.9064 4.9064 6.8671 6.8671 7.2177 7.2177 8.9884 8.9884 10.6300 10.6300 11.6395 11.6395 11.6405 11.6408 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 ( 7829 PWs) bands (ev): -38.5330 -38.5330 -38.5248 -38.5248 -1.7158 -1.7158 -0.7923 -0.7923 -0.7478 -0.7478 0.9168 0.9168 0.9527 0.9527 1.0561 1.0561 3.7195 3.7195 6.6494 6.6494 7.0920 7.0920 8.4369 8.4369 10.6476 10.6476 11.4969 11.4970 11.8089 11.8089 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 ( 7831 PWs) bands (ev): -38.5309 -38.5309 -38.5268 -38.5268 -1.2620 -1.2620 -0.7867 -0.7867 -0.6165 -0.6165 0.8896 0.8896 0.9540 0.9540 1.1113 1.1113 2.3341 2.3341 6.7141 6.7141 6.9991 6.9991 8.1148 8.1148 10.5924 10.5924 10.9826 10.9826 11.7434 11.7434 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 ( 7840 PWs) bands (ev): -38.5292 -38.5292 -38.5285 -38.5285 -1.0908 -1.0908 -0.7889 -0.7889 -0.4944 -0.4944 0.8466 0.8466 0.9397 0.9397 1.1419 1.1419 1.8421 1.8421 6.3736 6.3736 7.2633 7.2633 8.6303 8.6303 10.1515 10.1515 10.5033 10.5033 11.9235 11.9235 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 ( 7832 PWs) bands (ev): -38.5316 -38.5316 -38.5261 -38.5261 -1.3507 -1.3507 -0.8078 -0.8078 -0.6978 -0.6978 0.8548 0.8548 0.9563 0.9563 1.0938 1.0938 2.6947 2.6947 6.1489 6.1489 7.9479 7.9479 9.2801 9.2801 9.7418 9.7418 10.1579 10.1579 12.1326 12.1326 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 0.1650-0.2333 ( 7832 PWs) bands (ev): -38.5335 -38.5335 -38.5244 -38.5244 -1.8286 -1.8286 -0.8101 -0.8101 -0.7700 -0.7700 0.9095 0.9095 0.9407 0.9407 1.0441 1.0441 3.9533 3.9533 6.5491 6.5491 8.1785 8.1785 8.9964 8.9964 10.1294 10.1294 10.7397 10.7397 11.8551 11.8554 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 ( 7835 PWs) bands (ev): -38.5327 -38.5327 -38.5251 -38.5251 -1.5999 -1.5999 -0.8187 -0.8187 -0.7677 -0.7677 0.8820 0.8820 0.9512 0.9512 1.0414 1.0414 3.1312 3.1312 7.6549 7.6549 7.8214 7.8214 8.8060 8.8060 9.9023 9.9023 10.4607 10.4607 10.9810 10.9810 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 0.3299 0.0583 ( 7829 PWs) bands (ev): -38.5330 -38.5330 -38.5248 -38.5248 -1.7158 -1.7158 -0.7923 -0.7923 -0.7478 -0.7478 0.9168 0.9168 0.9527 0.9527 1.0561 1.0561 3.7195 3.7195 6.6494 6.6494 7.0920 7.0920 8.4369 8.4369 10.6476 10.6476 11.4969 11.4970 11.8089 11.8089 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 ( 7816 PWs) bands (ev): -38.5325 -38.5325 -38.5253 -38.5253 -1.6516 -1.6516 -0.7693 -0.7693 -0.6255 -0.6255 0.9611 0.9611 1.0184 1.0184 1.0807 1.0807 4.0347 4.0347 5.8014 5.8014 6.1747 6.1747 6.9063 6.9063 11.7529 11.7529 12.3271 12.3272 12.8119 13.0021 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 ( 7868 PWs) bands (ev): -38.5312 -38.5312 -38.5265 -38.5265 -1.4862 -1.4862 -0.7619 -0.7619 -0.4045 -0.4045 0.9771 0.9771 1.0716 1.0716 1.2361 1.2361 3.1018 3.1018 5.4705 5.4705 5.8303 5.8303 6.5487 6.5487 11.9994 11.9994 12.4893 12.4893 12.8939 12.8939 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 ( 7819 PWs) bands (ev): -38.5295 -38.5295 -38.5281 -38.5281 -1.3224 -1.3224 -0.7663 -0.7663 -0.2445 -0.2445 0.9534 0.9534 1.0538 1.0538 1.4788 1.4788 2.1293 2.1293 4.8704 4.8704 6.1384 6.1384 7.4579 7.4579 11.6993 11.6993 12.3100 12.3100 13.0822 13.0822 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 0.5192 0.5192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7832 PWs) bands (ev): -38.5299 -38.5299 -38.5277 -38.5277 -1.2384 -1.2384 -0.7847 -0.7847 -0.4106 -0.4106 0.8627 0.8627 1.0069 1.0069 1.2216 1.2216 2.3339 2.3339 4.9982 4.9982 6.9456 6.9456 8.4362 8.4362 10.7085 10.7085 11.4147 11.4147 13.4771 13.4773 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 ( 7832 PWs) bands (ev): -38.5316 -38.5316 -38.5261 -38.5261 -1.3507 -1.3507 -0.8078 -0.8078 -0.6978 -0.6978 0.8548 0.8548 0.9563 0.9563 1.0938 1.0938 2.6947 2.6947 6.1489 6.1489 7.9479 7.9479 9.2801 9.2801 9.7418 9.7418 10.1579 10.1579 12.1326 12.1326 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 0.4949-0.1750 ( 7861 PWs) bands (ev): -38.5302 -38.5302 -38.5275 -38.5275 -0.9560 -0.9560 -0.8297 -0.8297 -0.7527 -0.7527 0.8008 0.8008 0.9070 0.9070 1.0653 1.0653 1.9192 1.9192 7.9361 7.9361 7.9704 7.9704 8.7877 8.7877 9.4972 9.4972 9.6330 9.6330 10.5943 10.5943 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 0.4949-0.0000 ( 7831 PWs) bands (ev): -38.5309 -38.5309 -38.5268 -38.5268 -1.2620 -1.2620 -0.7867 -0.7867 -0.6165 -0.6165 0.8896 0.8896 0.9540 0.9540 1.1113 1.1113 2.3341 2.3341 6.7141 6.7141 6.9991 6.9991 8.1148 8.1148 10.5924 10.5924 10.9826 10.9826 11.7434 11.7434 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 ( 7868 PWs) bands (ev): -38.5312 -38.5312 -38.5265 -38.5265 -1.4862 -1.4862 -0.7619 -0.7619 -0.4045 -0.4045 0.9771 0.9771 1.0716 1.0716 1.2361 1.2361 3.1018 3.1018 5.4705 5.4705 5.8303 5.8303 6.5487 6.5487 11.9994 11.9994 12.4893 12.4893 12.8939 12.8939 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): -38.5310 -38.5310 -38.5266 -38.5266 -1.5638 -1.5638 -0.7491 -0.7491 -0.2264 -0.2264 0.9985 0.9985 1.1568 1.1568 1.5405 1.5405 3.7310 3.7310 4.5021 4.5021 5.1812 5.1812 5.4764 5.4764 11.8299 11.8299 13.7922 13.7922 14.4142 14.4142 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 ( 7846 PWs) bands (ev): -38.5303 -38.5303 -38.5272 -38.5272 -1.4997 -1.4997 -0.7504 -0.7504 -0.1622 -0.1622 0.9939 0.9939 1.1404 1.1404 1.7484 1.7484 2.9943 2.9943 4.0774 4.0774 5.4223 5.4223 6.1583 6.1583 12.0759 12.0759 13.4505 13.4505 14.1235 14.1236 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 ( 7819 PWs) bands (ev): -38.5295 -38.5295 -38.5281 -38.5281 -1.3224 -1.3224 -0.7663 -0.7663 -0.2445 -0.2445 0.9534 0.9534 1.0538 1.0538 1.4788 1.4788 2.1293 2.1293 4.8704 4.8704 6.1384 6.1384 7.4579 7.4579 11.6993 11.6993 12.3100 12.3100 13.0822 13.0822 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 0.5192 0.5192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7840 PWs) bands (ev): -38.5292 -38.5292 -38.5285 -38.5285 -1.0908 -1.0908 -0.7889 -0.7889 -0.4944 -0.4944 0.8466 0.8466 0.9397 0.9397 1.1419 1.1419 1.8421 1.8421 6.3736 6.3736 7.2633 7.2633 8.6303 8.6303 10.1515 10.1515 10.5033 10.5033 11.9235 11.9235 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 ( 7829 PWs) bands (ev): -38.5330 -38.5330 -38.5248 -38.5248 -1.7158 -1.7158 -0.7923 -0.7923 -0.7478 -0.7478 0.9168 0.9168 0.9527 0.9527 1.0561 1.0561 3.7195 3.7195 6.6494 6.6494 7.0920 7.0920 8.4369 8.4369 10.6476 10.6476 11.4970 11.4970 11.8089 11.8089 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 ( 7832 PWs) bands (ev): -38.5335 -38.5335 -38.5244 -38.5244 -1.8286 -1.8286 -0.8101 -0.8101 -0.7700 -0.7700 0.9095 0.9095 0.9407 0.9407 1.0441 1.0441 3.9533 3.9533 6.5491 6.5491 8.1785 8.1785 8.9964 8.9964 10.1294 10.1294 10.7397 10.7397 11.8551 11.8551 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 ( 7859 PWs) bands (ev): -38.5317 -38.5317 -38.5260 -38.5260 -1.4562 -1.4562 -0.7813 -0.7813 -0.6083 -0.6083 0.9217 0.9217 0.9743 0.9743 1.1239 1.1239 3.0733 3.0733 5.6534 5.6534 6.8235 6.8235 8.0407 8.0407 10.6605 10.6605 12.1742 12.1742 12.3503 12.3503 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 ( 7831 PWs) bands (ev): -38.5298 -38.5298 -38.5278 -38.5278 -1.2713 -1.2713 -0.7762 -0.7762 -0.3527 -0.3527 0.9238 0.9238 1.0028 1.0028 1.2908 1.2908 2.2045 2.2045 5.4077 5.4077 5.9845 5.9845 8.8540 8.8540 9.8705 9.8705 12.6225 12.6225 12.9224 12.9224 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 ( 7831 PWs) bands (ev): -38.5309 -38.5309 -38.5268 -38.5268 -1.2620 -1.2620 -0.7867 -0.7867 -0.6165 -0.6165 0.8896 0.8896 0.9540 0.9540 1.1113 1.1113 2.3341 2.3341 6.7141 6.7141 6.9991 6.9991 8.1148 8.1148 10.5924 10.5924 10.9826 10.9826 11.7434 11.7434 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 ( 7832 PWs) bands (ev): -38.5316 -38.5316 -38.5261 -38.5261 -1.3507 -1.3507 -0.8078 -0.8078 -0.6978 -0.6978 0.8548 0.8548 0.9563 0.9563 1.0938 1.0938 2.6947 2.6947 6.1489 6.1489 7.9479 7.9479 9.2801 9.2801 9.7418 9.7418 10.1579 10.1579 12.1326 12.1326 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 0.4124 0.1166 ( 7859 PWs) bands (ev): -38.5317 -38.5317 -38.5260 -38.5260 -1.4562 -1.4562 -0.7813 -0.7813 -0.6083 -0.6083 0.9217 0.9217 0.9743 0.9743 1.1239 1.1239 3.0733 3.0733 5.6534 5.6534 6.8235 6.8235 8.0407 8.0407 10.6605 10.6605 12.1742 12.1742 12.3503 12.3503 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 ( 7868 PWs) bands (ev): -38.5312 -38.5312 -38.5265 -38.5265 -1.4862 -1.4862 -0.7619 -0.7619 -0.4045 -0.4045 0.9771 0.9771 1.0716 1.0716 1.2361 1.2361 3.1018 3.1018 5.4705 5.4705 5.8303 5.8303 6.5487 6.5487 11.9994 11.9994 12.4893 12.4893 12.8939 12.8939 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 ( 7845 PWs) bands (ev): -38.5302 -38.5302 -38.5273 -38.5273 -1.4372 -1.4372 -0.7579 -0.7579 -0.2172 -0.2172 0.9838 0.9838 1.0899 1.0899 1.5589 1.5589 2.7513 2.7513 4.6301 4.6301 5.0782 5.0782 7.2786 7.2786 11.7778 11.7778 12.3282 12.3282 14.4073 14.4073 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 0.4124-0.5832 ( 7837 PWs) bands (ev): -38.5290 -38.5290 -38.5285 -38.5285 -1.3472 -1.3472 -0.7652 -0.7652 -0.1797 -0.1797 0.9623 0.9623 1.0525 1.0525 1.6566 1.6566 2.2945 2.2945 4.4946 4.4946 5.1746 5.1746 8.5478 8.5478 10.4398 10.4398 13.1019 13.1019 13.6969 13.6969 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 ( 7831 PWs) bands (ev): -38.5298 -38.5298 -38.5278 -38.5278 -1.2713 -1.2713 -0.7762 -0.7762 -0.3527 -0.3527 0.9238 0.9238 1.0028 1.0028 1.2908 1.2908 2.2045 2.2045 5.4077 5.4077 5.9845 5.9845 8.8540 8.8540 9.8705 9.8705 12.6225 12.6225 12.9224 12.9224 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 ( 7840 PWs) bands (ev): -38.5292 -38.5292 -38.5285 -38.5285 -1.0908 -1.0908 -0.7889 -0.7889 -0.4944 -0.4944 0.8466 0.8466 0.9397 0.9397 1.1419 1.1419 1.8421 1.8421 6.3736 6.3736 7.2633 7.2633 8.6303 8.6303 10.1515 10.1515 10.5033 10.5033 11.9235 11.9235 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 ( 7831 PWs) bands (ev): -38.5298 -38.5298 -38.5278 -38.5278 -1.2713 -1.2713 -0.7762 -0.7762 -0.3527 -0.3527 0.9238 0.9238 1.0028 1.0028 1.2908 1.2908 2.2045 2.2045 5.4077 5.4077 5.9845 5.9845 8.8540 8.8540 9.8705 9.8705 12.6225 12.6225 12.9224 12.9224 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 ( 7845 PWs) bands (ev): -38.5302 -38.5302 -38.5273 -38.5273 -1.4372 -1.4372 -0.7579 -0.7579 -0.2172 -0.2172 0.9838 0.9838 1.0899 1.0899 1.5589 1.5589 2.7513 2.7513 4.6301 4.6301 5.0782 5.0782 7.2786 7.2786 11.7778 11.7778 12.3282 12.3282 14.4073 14.4078 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 = 0.1429-0.5774-0.4082 ( 7846 PWs) bands (ev): -38.5303 -38.5303 -38.5272 -38.5272 -1.4997 -1.4997 -0.7504 -0.7504 -0.1622 -0.1622 0.9939 0.9939 1.1404 1.1404 1.7484 1.7484 2.9943 2.9943 4.0774 4.0774 5.4223 5.4223 6.1583 6.1583 12.0759 12.0759 13.4505 13.4505 14.1235 14.1236 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 ( 7819 PWs) bands (ev): -38.5295 -38.5295 -38.5281 -38.5281 -1.3224 -1.3224 -0.7663 -0.7663 -0.2445 -0.2445 0.9534 0.9534 1.0538 1.0538 1.4788 1.4788 2.1293 2.1293 4.8704 4.8704 6.1384 6.1384 7.4579 7.4579 11.6993 11.6993 12.3100 12.3100 13.0822 13.0822 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 0.5192 0.5192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7831 PWs) bands (ev): -38.5298 -38.5298 -38.5278 -38.5278 -1.2713 -1.2713 -0.7762 -0.7762 -0.3527 -0.3527 0.9238 0.9238 1.0028 1.0028 1.2908 1.2908 2.2045 2.2045 5.4077 5.4077 5.9845 5.9845 8.8540 8.8540 9.8705 9.8705 12.6225 12.6225 12.9224 12.9224 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 ( 7832 PWs) bands (ev): -38.5299 -38.5299 -38.5277 -38.5277 -1.2384 -1.2384 -0.7847 -0.7847 -0.4106 -0.4106 0.8627 0.8627 1.0069 1.0069 1.2216 1.2216 2.3339 2.3339 4.9982 4.9982 6.9456 6.9456 8.4362 8.4362 10.7085 10.7085 11.4147 11.4147 13.4772 13.4774 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 ( 7837 PWs) bands (ev): -38.5290 -38.5290 -38.5285 -38.5285 -1.3472 -1.3472 -0.7652 -0.7652 -0.1797 -0.1797 0.9623 0.9623 1.0525 1.0525 1.6566 1.6566 2.2945 2.2945 4.4946 4.4946 5.1746 5.1746 8.5478 8.5478 10.4398 10.4398 13.1019 13.1019 13.6969 13.6969 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 7.4590 ev ! total energy = -141.26606171 Ry Harris-Foulkes estimate = -141.26606171 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -32.33280099 Ry hartree contribution = 27.32377684 Ry xc contribution = -45.90239469 Ry ewald contribution = -90.35453444 Ry smearing contrib. (-TS) = -0.00010844 Ry convergence has been achieved in 9 iterations Writing output data file Li2HgGe.save init_run : 2.12s CPU 2.20s WALL ( 1 calls) electrons : 44.27s CPU 44.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.75s CPU 38.30s WALL ( 10 calls) sum_band : 6.08s CPU 6.15s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.34s CPU 0.36s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.13s WALL ( 924 calls) cegterg : 36.27s CPU 36.62s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.55s WALL ( 440 calls) addusdens : 0.28s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 29.00s CPU 29.40s WALL ( 1912 calls) s_psi : 0.57s CPU 0.60s WALL ( 1912 calls) g_psi : 0.08s CPU 0.07s WALL ( 1428 calls) cdiaghg : 5.16s CPU 5.20s WALL ( 1824 calls) cegterg:over : 0.90s CPU 0.86s WALL ( 1428 calls) cegterg:upda : 0.82s CPU 0.83s WALL ( 1428 calls) cegterg:last : 0.36s CPU 0.33s WALL ( 479 calls) cdiaghg:chol : 0.37s CPU 0.34s WALL ( 1824 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 1824 calls) cdiaghg:para : 0.38s CPU 0.35s WALL ( 3648 calls) Called by h_psi: h_psi:vloc : 27.32s CPU 27.74s WALL ( 1912 calls) h_psi:vnl : 1.60s CPU 1.58s WALL ( 1912 calls) add_vuspsi : 0.73s CPU 0.73s WALL ( 1912 calls) General routines calbec : 1.08s CPU 1.07s WALL ( 2352 calls) fft : 0.14s CPU 0.13s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 30.36s CPU 30.76s WALL ( 181912 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 9.65s CPU 9.93s WALL ( 182296 calls) PWSCF : 49.67s CPU 51.86s WALL This run was terminated on: 19: 7:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=