Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 6 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 54 32 9 1561 735 117 Max 55 33 10 1563 752 121 Sum 1945 1177 349 56233 26813 4279 bravais-lattice index = 14 lattice parameter (alat) = 8.5225 a.u. unit-cell volume = 437.7136 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.522526 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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) Mg 10.00 24.30500 Mg( 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: 56233 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26813 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 194, 32) NL pseudopotentials 0.06 Mb ( 97, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1563) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 194, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 23.99745, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 14.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 1.7 total cpu time spent up to now is 6.7 secs total energy = -265.25195548 Ry Harris-Foulkes estimate = -265.31101932 Ry estimated scf accuracy < 0.10784151 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 2.4 total cpu time spent up to now is 9.0 secs total energy = -265.27543282 Ry Harris-Foulkes estimate = -265.28534555 Ry estimated scf accuracy < 0.01766570 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 2.3 total cpu time spent up to now is 11.3 secs total energy = -265.27929838 Ry Harris-Foulkes estimate = -265.27933401 Ry estimated scf accuracy < 0.00055441 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 3.7 total cpu time spent up to now is 13.9 secs total energy = -265.27933925 Ry Harris-Foulkes estimate = -265.27933944 Ry estimated scf accuracy < 0.00000207 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-09, avg # of iterations = 3.3 total cpu time spent up to now is 16.8 secs total energy = -265.27934023 Ry Harris-Foulkes estimate = -265.27934022 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 2.5 total cpu time spent up to now is 19.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -70.3018 -70.3018 -70.2988 -70.2988 -37.2475 -37.2475 -37.2346 -37.2346 -36.9599 -36.9599 -36.9599 -36.9599 -36.9465 -36.9465 -36.9465 -36.9465 -3.9611 -3.9611 5.6583 5.6583 5.8520 5.8520 5.8520 5.8520 6.8626 6.8626 8.5669 8.5669 8.5875 8.5875 8.5875 8.5875 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 0.9986 0.9986 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3347 PWs) bands (ev): -70.3016 -70.3016 -70.2989 -70.2989 -37.2470 -37.2470 -37.2350 -37.2350 -36.9593 -36.9593 -36.9593 -36.9593 -36.9470 -36.9470 -36.9470 -36.9470 -3.7911 -3.7911 4.1947 4.1947 5.5303 5.5303 5.6495 5.6495 7.4460 7.4460 8.9109 8.9109 8.9333 8.9333 9.2712 9.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3362 PWs) bands (ev): -70.3012 -70.3012 -70.2993 -70.2993 -37.2453 -37.2453 -37.2370 -37.2370 -36.9576 -36.9576 -36.9575 -36.9575 -36.9490 -36.9490 -36.9489 -36.9489 -3.3293 -3.3293 2.3574 2.3574 5.2113 5.2113 5.3247 5.3247 7.0944 7.0944 8.9280 8.9280 8.9444 8.9444 10.8808 10.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3359 PWs) bands (ev): -70.3006 -70.3006 -70.2999 -70.2999 -37.2427 -37.2427 -37.2397 -37.2397 -36.9550 -36.9550 -36.9548 -36.9548 -36.9519 -36.9519 -36.9517 -36.9517 -2.8112 -2.8112 1.1133 1.1133 5.0221 5.0221 5.1336 5.1336 6.8270 6.8270 8.5690 8.5690 8.5787 8.5787 10.7203 10.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3347 PWs) bands (ev): -70.3016 -70.3016 -70.2989 -70.2989 -37.2470 -37.2470 -37.2350 -37.2350 -36.9593 -36.9593 -36.9593 -36.9593 -36.9470 -36.9470 -36.9470 -36.9470 -3.7911 -3.7911 4.1947 4.1947 5.5303 5.5303 5.6495 5.6495 7.4460 7.4460 8.9109 8.9109 8.9333 8.9333 9.2712 9.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3355 PWs) bands (ev): -70.3015 -70.3015 -70.2990 -70.2990 -37.2469 -37.2469 -37.2352 -37.2352 -36.9603 -36.9603 -36.9580 -36.9580 -36.9483 -36.9483 -36.9460 -36.9460 -3.7341 -3.7341 4.3100 4.3100 5.1097 5.1097 5.2049 5.2049 7.8857 7.8857 8.2871 8.2871 9.5613 9.5613 9.5828 9.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3361 PWs) bands (ev): -70.3012 -70.3012 -70.2993 -70.2993 -37.2456 -37.2456 -37.2367 -37.2367 -36.9599 -36.9599 -36.9558 -36.9558 -36.9507 -36.9507 -36.9465 -36.9465 -3.3662 -3.3662 2.9046 2.9046 4.6833 4.6833 4.7961 4.7961 7.6947 7.6947 8.5996 8.5996 9.1453 9.1453 9.9944 9.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3332 PWs) bands (ev): -70.3007 -70.3007 -70.2997 -70.2997 -37.2434 -37.2434 -37.2389 -37.2389 -36.9582 -36.9582 -36.9535 -36.9535 -36.9530 -36.9530 -36.9483 -36.9483 -2.8397 -2.8397 1.5515 1.5515 4.1606 4.1606 4.6557 4.6557 7.3878 7.3878 8.7268 8.7268 9.5152 9.5152 10.1188 10.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3336 PWs) bands (ev): -70.3003 -70.3003 -70.3002 -70.3002 -37.2416 -37.2416 -37.2408 -37.2408 -36.9563 -36.9563 -36.9555 -36.9555 -36.9511 -36.9511 -36.9502 -36.9502 -2.6212 -2.6212 1.1191 1.1191 3.8334 3.8334 4.8178 4.8178 7.4271 7.4271 8.6011 8.6011 9.1397 9.1397 11.5674 11.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3355 PWs) bands (ev): -70.3009 -70.3009 -70.2996 -70.2996 -37.2442 -37.2442 -37.2382 -37.2382 -36.9585 -36.9585 -36.9543 -36.9543 -36.9523 -36.9523 -36.9480 -36.9480 -3.0172 -3.0172 1.9557 1.9557 3.8485 3.8485 5.2052 5.2052 7.7876 7.7876 8.8421 8.8421 9.1496 9.1496 10.6014 10.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3355 PWs) bands (ev): -70.3013 -70.3013 -70.2992 -70.2992 -37.2461 -37.2461 -37.2361 -37.2361 -36.9595 -36.9595 -36.9572 -36.9572 -36.9492 -36.9492 -36.9469 -36.9469 -3.5215 -3.5215 3.3046 3.3046 4.4285 4.4285 5.6070 5.6070 8.0568 8.0568 8.9909 8.9909 9.1034 9.1035 9.6175 9.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3362 PWs) bands (ev): -70.3012 -70.3012 -70.2993 -70.2993 -37.2453 -37.2453 -37.2370 -37.2370 -36.9576 -36.9576 -36.9575 -36.9575 -36.9490 -36.9490 -36.9489 -36.9489 -3.3293 -3.3293 2.3574 2.3574 5.2113 5.2113 5.3247 5.3247 7.0944 7.0944 8.9280 8.9280 8.9444 8.9444 10.8808 10.8808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3361 PWs) bands (ev): -70.3012 -70.3012 -70.2993 -70.2993 -37.2456 -37.2456 -37.2367 -37.2367 -36.9599 -36.9599 -36.9558 -36.9558 -36.9507 -36.9507 -36.9465 -36.9465 -3.3662 -3.3662 2.9046 2.9046 4.6833 4.6833 4.7961 4.7961 7.6947 7.6947 8.5996 8.5996 9.1453 9.1453 9.9944 9.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3363 PWs) bands (ev): -70.3011 -70.3011 -70.2994 -70.2994 -37.2452 -37.2452 -37.2373 -37.2373 -36.9611 -36.9611 -36.9535 -36.9535 -36.9530 -36.9530 -36.9454 -36.9454 -3.1117 -3.1117 2.6746 2.6746 4.2695 4.2695 4.3473 4.3473 6.9226 6.9226 7.1188 7.1188 11.3300 11.3300 11.3952 11.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3364 PWs) bands (ev): -70.3008 -70.3008 -70.2997 -70.2997 -37.2440 -37.2440 -37.2388 -37.2388 -36.9607 -36.9607 -36.9553 -36.9553 -36.9512 -36.9512 -36.9459 -36.9459 -2.6707 -2.6707 1.8852 1.8852 3.4791 3.4791 4.1202 4.1202 6.6290 6.6290 7.6505 7.6505 11.0250 11.0250 11.3435 11.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3345 PWs) bands (ev): -70.3004 -70.3004 -70.3001 -70.3001 -37.2421 -37.2421 -37.2406 -37.2406 -36.9588 -36.9588 -36.9572 -36.9572 -36.9493 -36.9493 -36.9478 -36.9478 -2.3739 -2.3739 1.5465 1.5465 2.5766 2.5766 4.2568 4.2568 6.6986 6.6986 9.5095 9.5095 10.7221 10.7221 10.8218 10.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3344 PWs) bands (ev): -70.3005 -70.3005 -70.3000 -70.3000 -37.2426 -37.2426 -37.2400 -37.2400 -36.9584 -36.9584 -36.9558 -36.9558 -36.9508 -36.9508 -36.9481 -36.9481 -2.5761 -2.5761 1.8398 1.8398 2.4929 2.4929 4.6844 4.6844 7.2220 7.2220 10.2327 10.2327 10.5206 10.5206 10.6760 10.6760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3355 PWs) bands (ev): -70.3009 -70.3009 -70.2996 -70.2996 -37.2442 -37.2442 -37.2382 -37.2382 -36.9585 -36.9585 -36.9543 -36.9543 -36.9523 -36.9523 -36.9480 -36.9480 -3.0172 -3.0172 1.9557 1.9557 3.8485 3.8485 5.2052 5.2052 7.7876 7.7876 8.8421 8.8421 9.1496 9.1496 10.6016 10.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3359 PWs) bands (ev): -70.3006 -70.3006 -70.2999 -70.2999 -37.2427 -37.2427 -37.2397 -37.2397 -36.9550 -36.9550 -36.9548 -36.9548 -36.9519 -36.9519 -36.9517 -36.9517 -2.8112 -2.8112 1.1133 1.1133 5.0221 5.0221 5.1336 5.1336 6.8270 6.8270 8.5690 8.5690 8.5787 8.5787 10.7203 10.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 3332 PWs) bands (ev): -70.3007 -70.3007 -70.2997 -70.2997 -37.2434 -37.2434 -37.2389 -37.2389 -36.9582 -36.9582 -36.9535 -36.9535 -36.9530 -36.9530 -36.9483 -36.9483 -2.8397 -2.8397 1.5515 1.5515 4.1606 4.1606 4.6557 4.6557 7.3878 7.3878 8.7268 8.7268 9.5152 9.5152 10.1188 10.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3364 PWs) bands (ev): -70.3008 -70.3008 -70.2997 -70.2997 -37.2440 -37.2440 -37.2388 -37.2388 -36.9607 -36.9607 -36.9553 -36.9553 -36.9512 -36.9512 -36.9459 -36.9459 -2.6707 -2.6707 1.8852 1.8852 3.4791 3.4791 4.1202 4.1202 6.6290 6.6290 7.6505 7.6505 11.0250 11.0250 11.3435 11.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3334 PWs) bands (ev): -70.3008 -70.3008 -70.2997 -70.2997 -37.2438 -37.2438 -37.2390 -37.2390 -36.9617 -36.9617 -36.9565 -36.9565 -36.9497 -36.9497 -36.9448 -36.9448 -2.3893 -2.3893 1.4502 1.4502 3.7993 3.7993 3.8707 3.8707 6.0450 6.0450 6.3753 6.3753 13.1471 13.1471 13.2309 13.2309 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3338 PWs) bands (ev): -70.3006 -70.3006 -70.2999 -70.2999 -37.2432 -37.2432 -37.2397 -37.2397 -36.9610 -36.9610 -36.9572 -36.9572 -36.9490 -36.9490 -36.9456 -36.9456 -2.2418 -2.2418 1.3870 1.3870 2.9867 2.9867 3.8859 3.8859 6.1858 6.1858 7.3492 7.3492 12.8226 12.8226 12.8988 12.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3345 PWs) bands (ev): -70.3004 -70.3004 -70.3001 -70.3001 -37.2421 -37.2421 -37.2406 -37.2406 -36.9588 -36.9588 -36.9572 -36.9572 -36.9493 -36.9493 -36.9478 -36.9478 -2.3739 -2.3739 1.5465 1.5465 2.5766 2.5766 4.2568 4.2568 6.6986 6.6986 9.5095 9.5095 10.7221 10.7221 10.8218 10.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3336 PWs) bands (ev): -70.3003 -70.3003 -70.3002 -70.3002 -37.2416 -37.2416 -37.2408 -37.2408 -36.9563 -36.9563 -36.9555 -36.9555 -36.9511 -36.9511 -36.9502 -36.9502 -2.6212 -2.6212 1.1191 1.1191 3.8334 3.8334 4.8178 4.8178 7.4271 7.4271 8.6011 8.6011 9.1397 9.1397 11.5674 11.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3361 PWs) bands (ev): -70.3012 -70.3012 -70.2993 -70.2993 -37.2456 -37.2456 -37.2367 -37.2367 -36.9599 -36.9599 -36.9558 -36.9558 -36.9507 -36.9507 -36.9465 -36.9465 -3.3662 -3.3662 2.9046 2.9046 4.6833 4.6833 4.7961 4.7961 7.6947 7.6947 8.5996 8.5996 9.1453 9.1453 9.9944 9.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3355 PWs) bands (ev): -70.3013 -70.3013 -70.2992 -70.2992 -37.2461 -37.2461 -37.2361 -37.2361 -36.9595 -36.9595 -36.9572 -36.9572 -36.9492 -36.9492 -36.9469 -36.9469 -3.5215 -3.5215 3.3046 3.3046 4.4285 4.4285 5.6070 5.6070 8.0568 8.0568 8.9909 8.9909 9.1035 9.1035 9.6175 9.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3370 PWs) bands (ev): -70.3009 -70.3009 -70.2996 -70.2996 -37.2444 -37.2444 -37.2382 -37.2382 -36.9599 -36.9599 -36.9535 -36.9535 -36.9531 -36.9531 -36.9467 -36.9467 -2.9533 -2.9533 2.2614 2.2614 3.4944 3.4944 4.5603 4.5603 8.0866 8.0866 8.2332 8.2332 9.0293 9.0293 11.1655 11.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3344 PWs) bands (ev): -70.3005 -70.3005 -70.3000 -70.3000 -37.2424 -37.2424 -37.2402 -37.2402 -36.9585 -36.9585 -36.9562 -36.9562 -36.9503 -36.9503 -36.9480 -36.9480 -2.5137 -2.5137 1.5586 1.5586 2.9598 2.9598 4.1323 4.1323 8.0342 8.0342 8.4437 8.4437 9.9386 9.9386 11.0957 11.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3332 PWs) bands (ev): -70.3007 -70.3007 -70.2997 -70.2997 -37.2434 -37.2434 -37.2389 -37.2389 -36.9582 -36.9582 -36.9535 -36.9535 -36.9530 -36.9530 -36.9483 -36.9483 -2.8397 -2.8397 1.5515 1.5515 4.1606 4.1606 4.6557 4.6557 7.3878 7.3878 8.7268 8.7268 9.5152 9.5152 10.1188 10.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3355 PWs) bands (ev): -70.3009 -70.3009 -70.2996 -70.2996 -37.2442 -37.2442 -37.2382 -37.2382 -36.9585 -36.9585 -36.9543 -36.9543 -36.9523 -36.9523 -36.9480 -36.9480 -3.0172 -3.0172 1.9557 1.9557 3.8485 3.8485 5.2052 5.2052 7.7876 7.7876 8.8421 8.8421 9.1496 9.1496 10.6014 10.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3370 PWs) bands (ev): -70.3009 -70.3009 -70.2996 -70.2996 -37.2444 -37.2444 -37.2382 -37.2382 -36.9599 -36.9599 -36.9535 -36.9535 -36.9531 -36.9531 -36.9467 -36.9467 -2.9533 -2.9533 2.2614 2.2614 3.4944 3.4944 4.5603 4.5603 8.0866 8.0866 8.2332 8.2332 9.0293 9.0293 11.1655 11.1655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3364 PWs) bands (ev): -70.3008 -70.3008 -70.2997 -70.2997 -37.2440 -37.2440 -37.2388 -37.2388 -36.9607 -36.9607 -36.9553 -36.9553 -36.9512 -36.9512 -36.9459 -36.9459 -2.6707 -2.6707 1.8852 1.8852 3.4791 3.4791 4.1202 4.1202 6.6290 6.6290 7.6505 7.6505 11.0250 11.0250 11.3435 11.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3342 PWs) bands (ev): -70.3006 -70.3006 -70.2999 -70.2999 -37.2430 -37.2430 -37.2398 -37.2398 -36.9604 -36.9604 -36.9570 -36.9570 -36.9494 -36.9494 -36.9462 -36.9462 -2.3393 -2.3393 1.6252 1.6252 2.9784 2.9784 3.4552 3.4552 7.2551 7.2551 7.7489 7.7489 10.5600 10.5600 12.5811 12.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3326 PWs) bands (ev): -70.3003 -70.3003 -70.3002 -70.3002 -37.2416 -37.2416 -37.2411 -37.2411 -36.9588 -36.9588 -36.9581 -36.9581 -36.9483 -36.9483 -36.9478 -36.9478 -2.2626 -2.2626 1.9425 1.9425 2.1118 2.1118 3.5109 3.5109 7.7219 7.7219 9.4534 9.4534 10.1054 10.1054 10.3172 10.3172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3344 PWs) bands (ev): -70.3005 -70.3005 -70.3000 -70.3000 -37.2424 -37.2424 -37.2402 -37.2402 -36.9585 -36.9585 -36.9562 -36.9562 -36.9503 -36.9503 -36.9480 -36.9480 -2.5137 -2.5137 1.5586 1.5586 2.9598 2.9598 4.1323 4.1323 8.0342 8.0342 8.4437 8.4437 9.9386 9.9386 11.0957 11.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3336 PWs) bands (ev): -70.3003 -70.3003 -70.3002 -70.3002 -37.2416 -37.2416 -37.2408 -37.2408 -36.9563 -36.9563 -36.9555 -36.9555 -36.9511 -36.9511 -36.9502 -36.9502 -2.6212 -2.6212 1.1191 1.1191 3.8334 3.8334 4.8178 4.8178 7.4271 7.4271 8.6011 8.6011 9.1397 9.1397 11.5674 11.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3344 PWs) bands (ev): -70.3005 -70.3005 -70.3000 -70.3000 -37.2424 -37.2424 -37.2402 -37.2402 -36.9585 -36.9585 -36.9562 -36.9562 -36.9503 -36.9503 -36.9480 -36.9480 -2.5137 -2.5137 1.5586 1.5586 2.9598 2.9598 4.1323 4.1323 8.0342 8.0342 8.4437 8.4437 9.9386 9.9386 11.0957 11.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3342 PWs) bands (ev): -70.3006 -70.3006 -70.2999 -70.2999 -37.2430 -37.2430 -37.2398 -37.2398 -36.9604 -36.9604 -36.9570 -36.9570 -36.9494 -36.9494 -36.9462 -36.9462 -2.3393 -2.3393 1.6252 1.6252 2.9784 2.9784 3.4552 3.4552 7.2551 7.2551 7.7489 7.7489 10.5600 10.5600 12.5811 12.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3338 PWs) bands (ev): -70.3006 -70.3006 -70.2999 -70.2999 -37.2432 -37.2432 -37.2397 -37.2397 -36.9610 -36.9610 -36.9572 -36.9572 -36.9490 -36.9490 -36.9456 -36.9456 -2.2418 -2.2418 1.3870 1.3870 2.9867 2.9867 3.8859 3.8859 6.1858 6.1858 7.3492 7.3492 12.8226 12.8226 12.8988 12.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3345 PWs) bands (ev): -70.3004 -70.3004 -70.3001 -70.3001 -37.2421 -37.2421 -37.2406 -37.2406 -36.9588 -36.9588 -36.9572 -36.9572 -36.9493 -36.9493 -36.9478 -36.9478 -2.3739 -2.3739 1.5465 1.5465 2.5766 2.5766 4.2568 4.2568 6.6986 6.6986 9.5095 9.5095 10.7221 10.7221 10.8218 10.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3344 PWs) bands (ev): -70.3005 -70.3005 -70.3000 -70.3000 -37.2424 -37.2424 -37.2402 -37.2402 -36.9585 -36.9585 -36.9562 -36.9562 -36.9503 -36.9503 -36.9480 -36.9480 -2.5137 -2.5137 1.5586 1.5586 2.9598 2.9598 4.1323 4.1323 8.0342 8.0342 8.4437 8.4437 9.9386 9.9386 11.0957 11.0957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3344 PWs) bands (ev): -70.3005 -70.3005 -70.3000 -70.3000 -37.2426 -37.2426 -37.2400 -37.2400 -36.9584 -36.9584 -36.9558 -36.9558 -36.9508 -36.9508 -36.9481 -36.9481 -2.5761 -2.5761 1.8398 1.8398 2.4929 2.4929 4.6844 4.6844 7.2220 7.2220 10.2327 10.2327 10.5206 10.5206 10.6760 10.6770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3326 PWs) bands (ev): -70.3003 -70.3003 -70.3002 -70.3002 -37.2416 -37.2416 -37.2411 -37.2411 -36.9588 -36.9588 -36.9581 -36.9581 -36.9483 -36.9483 -36.9478 -36.9478 -2.2626 -2.2626 1.9425 1.9425 2.1118 2.1118 3.5109 3.5109 7.7219 7.7219 9.4534 9.4534 10.1054 10.1054 10.3172 10.3172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9410 ev ! total energy = -265.27934025 Ry Harris-Foulkes estimate = -265.27934025 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -221.07023033 Ry hartree contribution = 108.52934768 Ry xc contribution = -41.84300606 Ry ewald contribution = -110.89545127 Ry smearing contrib. (-TS) = -0.00000027 Ry convergence has been achieved in 6 iterations Writing output data file Mg2Ge.save init_run : 0.78s CPU 0.84s WALL ( 1 calls) electrons : 17.36s CPU 17.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.73s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.93s CPU 15.28s WALL ( 7 calls) sum_band : 2.32s CPU 2.37s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.04s CPU 0.04s WALL ( 7 calls) mix_rho : 0.01s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 660 calls) cegterg : 14.67s CPU 14.98s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 308 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 10.95s CPU 11.35s WALL ( 1266 calls) s_psi : 0.12s CPU 0.11s WALL ( 1266 calls) g_psi : 0.02s CPU 0.02s WALL ( 914 calls) cdiaghg : 3.43s CPU 3.35s WALL ( 1178 calls) cegterg:over : 0.27s CPU 0.28s WALL ( 914 calls) cegterg:upda : 0.21s CPU 0.21s WALL ( 914 calls) cegterg:last : 0.12s CPU 0.10s WALL ( 308 calls) cdiaghg:chol : 0.21s CPU 0.18s WALL ( 1178 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 1178 calls) cdiaghg:para : 0.27s CPU 0.22s WALL ( 2356 calls) Called by h_psi: h_psi:vloc : 10.62s CPU 11.03s WALL ( 1266 calls) h_psi:vnl : 0.33s CPU 0.32s WALL ( 1266 calls) add_vuspsi : 0.16s CPU 0.13s WALL ( 1266 calls) General routines calbec : 0.23s CPU 0.24s WALL ( 1574 calls) fft : 0.06s CPU 0.06s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 11.84s CPU 12.34s WALL ( 124464 calls) interpolate : 0.03s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 3.68s CPU 3.93s WALL ( 124731 calls) PWSCF : 19.87s CPU 21.48s WALL This run was terminated on: 18:52:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=