Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:42 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 1565 735 117 Max 55 33 10 1567 755 121 Sum 1945 1177 349 56377 26813 4285 bravais-lattice index = 14 lattice parameter (alat) = 8.5399 a.u. unit-cell volume = 440.3956 (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)= 8.539897 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 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 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: 56377 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 0.10 Mb ( 196, 32) NL pseudopotentials 0.09 Mb ( 98, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1565) G-vector shells 0.00 Mb ( 425) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 196, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 23.99760, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 25.3 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 = 5.42E-04, avg # of iterations = 1.6 total cpu time spent up to now is 7.7 secs total energy = -264.84692095 Ry Harris-Foulkes estimate = -264.92443642 Ry estimated scf accuracy < 0.13313007 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 2.3 total cpu time spent up to now is 10.6 secs total energy = -264.87890228 Ry Harris-Foulkes estimate = -264.89456438 Ry estimated scf accuracy < 0.02976266 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.3 secs total energy = -264.88509821 Ry Harris-Foulkes estimate = -264.88509189 Ry estimated scf accuracy < 0.00056251 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.1 total cpu time spent up to now is 16.2 secs total energy = -264.88515552 Ry Harris-Foulkes estimate = -264.88515607 Ry estimated scf accuracy < 0.00000291 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.9 total cpu time spent up to now is 19.2 secs total energy = -264.88515672 Ry Harris-Foulkes estimate = -264.88515671 Ry estimated scf accuracy < 0.00000014 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 2.3 total cpu time spent up to now is 21.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -70.4134 -70.4134 -70.4105 -70.4105 -37.3589 -37.3589 -37.3462 -37.3462 -37.0712 -37.0712 -37.0712 -37.0712 -37.0581 -37.0581 -37.0581 -37.0581 -3.4941 -3.4941 5.5090 5.5090 5.5417 5.5417 5.5417 5.5417 7.2975 7.2975 8.0711 8.0711 8.0902 8.0902 8.0902 8.0902 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 0.1750 ( 3383 PWs) bands (ev): -70.4132 -70.4132 -70.4107 -70.4107 -37.3584 -37.3584 -37.3467 -37.3467 -37.0707 -37.0707 -37.0707 -37.0707 -37.0587 -37.0587 -37.0586 -37.0586 -3.3146 -3.3146 4.1539 4.1539 5.3301 5.3301 5.3514 5.3514 7.4641 7.4641 8.4051 8.4051 8.4182 8.4182 8.9683 8.9683 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 ( 3386 PWs) bands (ev): -70.4128 -70.4128 -70.4111 -70.4111 -37.3567 -37.3567 -37.3486 -37.3486 -37.0690 -37.0690 -37.0689 -37.0689 -37.0606 -37.0606 -37.0605 -37.0605 -2.8161 -2.8161 2.3471 2.3471 5.0276 5.0276 5.0488 5.0488 7.0262 7.0262 8.4584 8.4584 8.4686 8.4686 10.5823 10.5824 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 ( 3386 PWs) bands (ev): -70.4122 -70.4122 -70.4116 -70.4116 -37.3541 -37.3541 -37.3513 -37.3513 -37.0663 -37.0663 -37.0662 -37.0662 -37.0634 -37.0634 -37.0633 -37.0633 -2.2203 -2.2203 1.0512 1.0512 4.8512 4.8512 4.8725 4.8725 6.7603 6.7603 8.1309 8.1309 8.1394 8.1394 10.5532 10.5532 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 ( 3383 PWs) bands (ev): -70.4132 -70.4132 -70.4107 -70.4107 -37.3584 -37.3584 -37.3467 -37.3467 -37.0707 -37.0707 -37.0707 -37.0707 -37.0587 -37.0587 -37.0586 -37.0586 -3.3146 -3.3146 4.1539 4.1539 5.3301 5.3301 5.3514 5.3514 7.4641 7.4641 8.4051 8.4051 8.4182 8.4182 8.9683 8.9683 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 ( 3379 PWs) bands (ev): -70.4132 -70.4132 -70.4107 -70.4107 -37.3583 -37.3583 -37.3469 -37.3469 -37.0717 -37.0717 -37.0694 -37.0694 -37.0599 -37.0599 -37.0577 -37.0577 -3.2544 -3.2544 4.3352 4.3352 4.9214 4.9214 4.9351 4.9351 7.4437 7.4437 8.3164 8.3164 9.0140 9.0140 9.0172 9.0172 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 ( 3384 PWs) bands (ev): -70.4129 -70.4129 -70.4110 -70.4110 -37.3571 -37.3571 -37.3483 -37.3483 -37.0713 -37.0713 -37.0672 -37.0672 -37.0623 -37.0623 -37.0582 -37.0582 -2.8588 -2.8588 2.9218 2.9218 4.5263 4.5263 4.5696 4.5696 7.3558 7.3558 8.3350 8.3350 8.7924 8.7924 9.4398 9.4398 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 ( 3366 PWs) bands (ev): -70.4124 -70.4124 -70.4114 -70.4114 -37.3549 -37.3549 -37.3505 -37.3505 -37.0696 -37.0696 -37.0650 -37.0650 -37.0645 -37.0645 -37.0599 -37.0599 -2.2636 -2.2636 1.5129 1.5129 4.0239 4.0239 4.4546 4.4546 7.1259 7.1259 8.4026 8.4026 9.0264 9.0264 9.7080 9.7080 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 ( 3360 PWs) bands (ev): -70.4120 -70.4120 -70.4118 -70.4118 -37.3531 -37.3531 -37.3524 -37.3524 -37.0677 -37.0677 -37.0669 -37.0669 -37.0626 -37.0626 -37.0618 -37.0618 -1.9964 -1.9964 1.0343 1.0343 3.7073 3.7073 4.6117 4.6117 7.1914 7.1914 8.2816 8.2816 8.6799 8.6799 11.1232 11.1232 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 ( 3381 PWs) bands (ev): -70.4126 -70.4126 -70.4113 -70.4113 -37.3556 -37.3556 -37.3498 -37.3498 -37.0698 -37.0698 -37.0658 -37.0658 -37.0638 -37.0638 -37.0597 -37.0597 -2.4690 -2.4690 1.9415 1.9415 3.7019 3.7019 4.9778 4.9778 7.5863 7.5863 8.4717 8.4717 8.6881 8.6881 10.2049 10.2051 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 ( 3381 PWs) bands (ev): -70.4130 -70.4130 -70.4109 -70.4109 -37.3575 -37.3575 -37.3478 -37.3478 -37.0708 -37.0708 -37.0686 -37.0686 -37.0608 -37.0608 -37.0586 -37.0586 -3.0265 -3.0265 3.3277 3.3277 4.2253 4.2253 5.3560 5.3560 7.9717 7.9717 8.4878 8.4878 8.5971 8.5971 9.3065 9.3065 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 ( 3386 PWs) bands (ev): -70.4128 -70.4128 -70.4111 -70.4111 -37.3567 -37.3567 -37.3486 -37.3486 -37.0690 -37.0690 -37.0689 -37.0689 -37.0606 -37.0606 -37.0605 -37.0605 -2.8161 -2.8161 2.3471 2.3471 5.0276 5.0276 5.0488 5.0488 7.0262 7.0262 8.4584 8.4584 8.4686 8.4686 10.5823 10.5823 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 ( 3384 PWs) bands (ev): -70.4129 -70.4129 -70.4110 -70.4110 -37.3571 -37.3571 -37.3483 -37.3483 -37.0713 -37.0713 -37.0672 -37.0672 -37.0623 -37.0623 -37.0582 -37.0582 -2.8588 -2.8588 2.9218 2.9218 4.5263 4.5263 4.5696 4.5696 7.3558 7.3558 8.3350 8.3350 8.7924 8.7924 9.4398 9.4398 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 ( 3367 PWs) bands (ev): -70.4128 -70.4128 -70.4111 -70.4111 -37.3566 -37.3566 -37.3489 -37.3489 -37.0723 -37.0723 -37.0650 -37.0650 -37.0644 -37.0644 -37.0571 -37.0571 -2.5818 -2.5818 2.7296 2.7296 4.1207 4.1207 4.1292 4.1292 6.5225 6.5225 6.9231 6.9231 10.7181 10.7181 10.7242 10.7242 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 ( 3386 PWs) bands (ev): -70.4125 -70.4125 -70.4114 -70.4114 -37.3554 -37.3554 -37.3504 -37.3504 -37.0720 -37.0720 -37.0667 -37.0667 -37.0627 -37.0627 -37.0576 -37.0576 -2.0774 -2.0774 1.8837 1.8837 3.3232 3.3232 3.9461 3.9461 6.3696 6.3696 7.3044 7.3044 10.6108 10.6108 10.7585 10.7585 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 ( 3355 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3535 -37.3535 -37.3521 -37.3521 -37.0701 -37.0701 -37.0685 -37.0685 -37.0608 -37.0608 -37.0594 -37.0594 -1.7067 -1.7067 1.4500 1.4500 2.4640 2.4640 4.0780 4.0780 6.4469 6.4469 9.0378 9.0378 10.2866 10.2866 10.3874 10.3874 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 ( 3372 PWs) bands (ev): -70.4122 -70.4122 -70.4117 -70.4117 -37.3540 -37.3540 -37.3516 -37.3516 -37.0697 -37.0697 -37.0672 -37.0672 -37.0624 -37.0624 -37.0598 -37.0598 -1.9558 -1.9558 1.8017 1.8017 2.3571 2.3571 4.4841 4.4841 6.9621 6.9621 9.9797 9.9799 10.0323 10.0432 10.0443 10.1334 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 ( 3381 PWs) bands (ev): -70.4126 -70.4126 -70.4113 -70.4113 -37.3556 -37.3556 -37.3498 -37.3498 -37.0698 -37.0698 -37.0658 -37.0658 -37.0638 -37.0638 -37.0597 -37.0597 -2.4690 -2.4690 1.9415 1.9415 3.7019 3.7019 4.9778 4.9778 7.5863 7.5863 8.4717 8.4717 8.6881 8.6881 10.2048 10.2049 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 ( 3386 PWs) bands (ev): -70.4122 -70.4122 -70.4116 -70.4116 -37.3541 -37.3541 -37.3513 -37.3513 -37.0663 -37.0663 -37.0662 -37.0662 -37.0634 -37.0634 -37.0633 -37.0633 -2.2203 -2.2203 1.0512 1.0512 4.8512 4.8512 4.8725 4.8725 6.7603 6.7603 8.1309 8.1309 8.1394 8.1394 10.5532 10.5532 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 ( 3366 PWs) bands (ev): -70.4124 -70.4124 -70.4114 -70.4114 -37.3549 -37.3549 -37.3505 -37.3505 -37.0696 -37.0696 -37.0650 -37.0650 -37.0645 -37.0645 -37.0599 -37.0599 -2.2636 -2.2636 1.5129 1.5129 4.0239 4.0239 4.4546 4.4546 7.1259 7.1259 8.4026 8.4026 9.0264 9.0264 9.7080 9.7080 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 ( 3386 PWs) bands (ev): -70.4125 -70.4125 -70.4114 -70.4114 -37.3554 -37.3554 -37.3504 -37.3504 -37.0720 -37.0720 -37.0667 -37.0667 -37.0627 -37.0627 -37.0576 -37.0576 -2.0774 -2.0774 1.8837 1.8837 3.3232 3.3232 3.9461 3.9461 6.3696 6.3696 7.3044 7.3044 10.6108 10.6108 10.7585 10.7585 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 ( 3362 PWs) bands (ev): -70.4124 -70.4124 -70.4114 -70.4114 -37.3552 -37.3552 -37.3506 -37.3506 -37.0729 -37.0729 -37.0680 -37.0680 -37.0613 -37.0613 -37.0566 -37.0566 -1.7394 -1.7394 1.3998 1.3998 3.6738 3.6738 3.6804 3.6804 5.8938 5.8938 5.9911 5.9911 12.5659 12.5660 12.5769 12.5769 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 0.4949-0.6999 ( 3346 PWs) bands (ev): -70.4123 -70.4123 -70.4115 -70.4115 -37.3546 -37.3546 -37.3512 -37.3512 -37.0723 -37.0723 -37.0685 -37.0685 -37.0606 -37.0606 -37.0572 -37.0572 -1.5464 -1.5464 1.2903 1.2903 2.8459 2.8459 3.7248 3.7248 5.9603 5.9603 6.9999 6.9999 12.3262 12.3262 12.5379 12.5379 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 ( 3355 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3535 -37.3535 -37.3521 -37.3521 -37.0701 -37.0701 -37.0685 -37.0685 -37.0608 -37.0608 -37.0594 -37.0594 -1.7067 -1.7067 1.4500 1.4500 2.4640 2.4640 4.0780 4.0780 6.4469 6.4469 9.0378 9.0378 10.2866 10.2867 10.3874 10.3874 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 ( 3360 PWs) bands (ev): -70.4120 -70.4120 -70.4118 -70.4118 -37.3531 -37.3531 -37.3524 -37.3524 -37.0677 -37.0677 -37.0669 -37.0669 -37.0626 -37.0626 -37.0618 -37.0618 -1.9964 -1.9964 1.0343 1.0343 3.7073 3.7073 4.6117 4.6117 7.1914 7.1914 8.2816 8.2816 8.6799 8.6799 11.1232 11.1232 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 ( 3384 PWs) bands (ev): -70.4129 -70.4129 -70.4110 -70.4110 -37.3571 -37.3571 -37.3483 -37.3483 -37.0713 -37.0713 -37.0672 -37.0672 -37.0623 -37.0623 -37.0582 -37.0582 -2.8588 -2.8588 2.9218 2.9218 4.5263 4.5263 4.5696 4.5696 7.3558 7.3558 8.3350 8.3350 8.7924 8.7924 9.4398 9.4398 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 ( 3381 PWs) bands (ev): -70.4130 -70.4130 -70.4109 -70.4109 -37.3575 -37.3575 -37.3478 -37.3478 -37.0708 -37.0708 -37.0686 -37.0686 -37.0608 -37.0608 -37.0586 -37.0586 -3.0265 -3.0265 3.3277 3.3277 4.2253 4.2253 5.3560 5.3560 7.9717 7.9717 8.4878 8.4878 8.5971 8.5971 9.3065 9.3065 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 ( 3394 PWs) bands (ev): -70.4126 -70.4126 -70.4113 -70.4113 -37.3558 -37.3558 -37.3498 -37.3498 -37.0712 -37.0712 -37.0649 -37.0649 -37.0646 -37.0646 -37.0584 -37.0584 -2.4009 -2.4009 2.2872 2.2872 3.3273 3.3273 4.3676 4.3676 7.7812 7.7812 7.8440 7.8440 8.7170 8.7170 10.5309 10.5310 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 ( 3361 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3539 -37.3539 -37.3517 -37.3517 -37.0698 -37.0698 -37.0676 -37.0676 -37.0619 -37.0619 -37.0596 -37.0596 -1.8792 -1.8792 1.4870 1.4870 2.8460 2.8460 3.9523 3.9523 7.6971 7.6971 8.1366 8.1366 9.4931 9.4931 10.5629 10.5630 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 ( 3366 PWs) bands (ev): -70.4124 -70.4124 -70.4114 -70.4114 -37.3549 -37.3549 -37.3505 -37.3505 -37.0696 -37.0696 -37.0650 -37.0650 -37.0645 -37.0645 -37.0599 -37.0599 -2.2636 -2.2636 1.5129 1.5129 4.0239 4.0239 4.4546 4.4546 7.1259 7.1259 8.4026 8.4026 9.0264 9.0264 9.7080 9.7080 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 ( 3381 PWs) bands (ev): -70.4126 -70.4126 -70.4113 -70.4113 -37.3556 -37.3556 -37.3498 -37.3498 -37.0698 -37.0698 -37.0658 -37.0658 -37.0638 -37.0638 -37.0597 -37.0597 -2.4690 -2.4690 1.9415 1.9415 3.7019 3.7019 4.9778 4.9778 7.5863 7.5863 8.4717 8.4717 8.6881 8.6881 10.2048 10.2050 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 ( 3394 PWs) bands (ev): -70.4126 -70.4126 -70.4113 -70.4113 -37.3558 -37.3558 -37.3498 -37.3498 -37.0712 -37.0712 -37.0649 -37.0649 -37.0646 -37.0646 -37.0584 -37.0584 -2.4009 -2.4009 2.2872 2.2872 3.3273 3.3273 4.3676 4.3676 7.7812 7.7812 7.8440 7.8440 8.7170 8.7171 10.5309 10.5309 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 ( 3386 PWs) bands (ev): -70.4125 -70.4125 -70.4114 -70.4114 -37.3554 -37.3554 -37.3504 -37.3504 -37.0720 -37.0720 -37.0667 -37.0667 -37.0627 -37.0627 -37.0576 -37.0576 -2.0774 -2.0774 1.8837 1.8837 3.3232 3.3232 3.9461 3.9461 6.3696 6.3696 7.3044 7.3044 10.6108 10.6108 10.7585 10.7585 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 ( 3368 PWs) bands (ev): -70.4123 -70.4123 -70.4116 -70.4116 -37.3544 -37.3544 -37.3514 -37.3514 -37.0716 -37.0716 -37.0683 -37.0683 -37.0610 -37.0610 -37.0579 -37.0579 -1.6721 -1.6721 1.5583 1.5583 2.8324 2.8324 3.3008 3.3008 7.0416 7.0416 7.3218 7.3218 10.1511 10.1511 12.0025 12.0025 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 ( 3356 PWs) bands (ev): -70.4120 -70.4120 -70.4119 -70.4119 -37.3531 -37.3531 -37.3526 -37.3526 -37.0701 -37.0701 -37.0695 -37.0695 -37.0599 -37.0599 -37.0594 -37.0594 -1.5694 -1.5694 1.8304 1.8304 1.9967 1.9967 3.3547 3.3547 7.4174 7.4174 8.9843 8.9843 9.7569 9.7569 9.8743 9.8743 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 ( 3361 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3539 -37.3539 -37.3517 -37.3517 -37.0698 -37.0698 -37.0676 -37.0676 -37.0619 -37.0619 -37.0596 -37.0596 -1.8792 -1.8792 1.4870 1.4870 2.8460 2.8460 3.9523 3.9523 7.6971 7.6971 8.1366 8.1366 9.4931 9.4931 10.5629 10.5630 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 ( 3360 PWs) bands (ev): -70.4120 -70.4120 -70.4118 -70.4118 -37.3531 -37.3531 -37.3524 -37.3524 -37.0677 -37.0677 -37.0669 -37.0669 -37.0626 -37.0626 -37.0618 -37.0618 -1.9964 -1.9964 1.0343 1.0343 3.7073 3.7073 4.6117 4.6117 7.1914 7.1914 8.2816 8.2816 8.6799 8.6799 11.1232 11.1232 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 ( 3361 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3539 -37.3539 -37.3517 -37.3517 -37.0698 -37.0698 -37.0676 -37.0676 -37.0619 -37.0619 -37.0596 -37.0596 -1.8792 -1.8792 1.4870 1.4870 2.8460 2.8460 3.9523 3.9523 7.6971 7.6971 8.1366 8.1366 9.4931 9.4931 10.5629 10.5630 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 ( 3368 PWs) bands (ev): -70.4123 -70.4123 -70.4116 -70.4116 -37.3544 -37.3544 -37.3514 -37.3514 -37.0716 -37.0716 -37.0683 -37.0683 -37.0610 -37.0610 -37.0579 -37.0579 -1.6721 -1.6721 1.5583 1.5583 2.8324 2.8324 3.3008 3.3008 7.0416 7.0416 7.3218 7.3218 10.1511 10.1511 12.0025 12.0025 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 ( 3346 PWs) bands (ev): -70.4123 -70.4123 -70.4115 -70.4115 -37.3546 -37.3546 -37.3512 -37.3512 -37.0723 -37.0723 -37.0685 -37.0685 -37.0606 -37.0606 -37.0572 -37.0572 -1.5464 -1.5464 1.2903 1.2903 2.8459 2.8459 3.7248 3.7248 5.9603 5.9603 6.9999 6.9999 12.3262 12.3263 12.5379 12.5380 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 ( 3355 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3535 -37.3535 -37.3521 -37.3521 -37.0701 -37.0701 -37.0685 -37.0685 -37.0608 -37.0608 -37.0594 -37.0594 -1.7067 -1.7067 1.4500 1.4500 2.4640 2.4640 4.0780 4.0780 6.4469 6.4469 9.0378 9.0378 10.2866 10.2866 10.3874 10.3874 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 ( 3361 PWs) bands (ev): -70.4121 -70.4121 -70.4117 -70.4117 -37.3539 -37.3539 -37.3517 -37.3517 -37.0698 -37.0698 -37.0676 -37.0676 -37.0619 -37.0619 -37.0596 -37.0596 -1.8792 -1.8792 1.4870 1.4870 2.8460 2.8460 3.9523 3.9523 7.6971 7.6971 8.1366 8.1366 9.4931 9.4931 10.5629 10.5629 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 ( 3372 PWs) bands (ev): -70.4122 -70.4122 -70.4117 -70.4117 -37.3540 -37.3540 -37.3516 -37.3516 -37.0697 -37.0697 -37.0672 -37.0672 -37.0624 -37.0624 -37.0598 -37.0598 -1.9558 -1.9558 1.8017 1.8017 2.3571 2.3571 4.4841 4.4841 6.9621 6.9621 9.9797 9.9800 10.0323 10.0433 10.0443 10.1330 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 ( 3356 PWs) bands (ev): -70.4120 -70.4120 -70.4119 -70.4119 -37.3531 -37.3531 -37.3526 -37.3526 -37.0701 -37.0701 -37.0695 -37.0695 -37.0599 -37.0599 -37.0594 -37.0594 -1.5694 -1.5694 1.8304 1.8304 1.9967 1.9967 3.3547 3.3547 7.4174 7.4174 8.9843 8.9843 9.7569 9.7569 9.8743 9.8743 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 5.7105 ev ! total energy = -264.88515674 Ry Harris-Foulkes estimate = -264.88515674 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -221.56758618 Ry hartree contribution = 108.63210060 Ry xc contribution = -41.27979348 Ry ewald contribution = -110.66987768 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file Mg2Si.save init_run : 0.88s CPU 0.96s WALL ( 1 calls) electrons : 19.02s CPU 19.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.75s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.73s CPU 16.04s WALL ( 7 calls) sum_band : 3.05s CPU 3.09s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.20s CPU 0.22s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 660 calls) cegterg : 15.27s CPU 15.50s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.40s WALL ( 308 calls) addusdens : 0.16s CPU 0.16s WALL ( 7 calls) Called by *egterg: h_psi : 11.70s CPU 11.83s WALL ( 1242 calls) s_psi : 0.20s CPU 0.21s WALL ( 1242 calls) g_psi : 0.01s CPU 0.02s WALL ( 890 calls) cdiaghg : 3.15s CPU 3.28s WALL ( 1154 calls) cegterg:over : 0.28s CPU 0.28s WALL ( 890 calls) cegterg:upda : 0.24s CPU 0.22s WALL ( 890 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 308 calls) cdiaghg:chol : 0.20s CPU 0.18s WALL ( 1154 calls) cdiaghg:inve : 0.02s CPU 0.05s WALL ( 1154 calls) cdiaghg:para : 0.18s CPU 0.22s WALL ( 2308 calls) Called by h_psi: h_psi:vloc : 11.17s CPU 11.28s WALL ( 1242 calls) h_psi:vnl : 0.52s CPU 0.54s WALL ( 1242 calls) add_vuspsi : 0.26s CPU 0.27s WALL ( 1242 calls) General routines calbec : 0.37s CPU 0.35s WALL ( 1550 calls) fft : 0.06s CPU 0.07s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 12.75s CPU 12.80s WALL ( 123688 calls) interpolate : 0.04s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 4.07s CPU 4.17s WALL ( 123955 calls) PWSCF : 22.14s CPU 23.89s WALL This run was terminated on: 20:42: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=