Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:58 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 70 42 12 3128 1480 224 Max 71 43 13 3133 1507 226 Sum 2529 1547 435 112679 53859 8085 bravais-lattice index = 14 lattice parameter (alat) = 8.8439 a.u. unit-cell volume = 879.4758 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.843918 celldm(2)= 1.051282 celldm(3)= 1.209402 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.051282 0.000000 ) a(3) = ( 0.000000 0.000000 1.209402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.951220 -0.000000 ) b(3) = ( 0.000000 0.000000 0.826855 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 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 W 14.00 183.84000 W( 1.00) Mg 10.00 24.30500 Mg( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5256410 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5256410 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5256410 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5256410 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2067138), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4134276), wk = 0.0100000 k( 4) = ( 0.0000000 0.1902439 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1902439 0.2067138), wk = 0.0400000 k( 6) = ( 0.0000000 0.1902439 -0.4134276), wk = 0.0200000 k( 7) = ( 0.0000000 0.3804878 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3804878 0.2067138), wk = 0.0400000 k( 9) = ( 0.0000000 0.3804878 -0.4134276), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2067138), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.4134276), wk = 0.0200000 k( 13) = ( 0.2000000 0.1902439 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1902439 0.2067138), wk = 0.0800000 k( 15) = ( 0.2000000 0.1902439 -0.4134276), wk = 0.0400000 k( 16) = ( 0.2000000 0.3804878 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3804878 0.2067138), wk = 0.0800000 k( 18) = ( 0.2000000 0.3804878 -0.4134276), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2067138), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.4134276), wk = 0.0200000 k( 22) = ( 0.4000000 0.1902439 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1902439 0.2067138), wk = 0.0800000 k( 24) = ( 0.4000000 0.1902439 -0.4134276), wk = 0.0400000 k( 25) = ( 0.4000000 0.3804878 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3804878 0.2067138), wk = 0.0800000 k( 27) = ( 0.4000000 0.3804878 -0.4134276), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 112679 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 53859 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 382, 58) NL pseudopotentials 0.28 Mb ( 191, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3130) G-vector shells 0.01 Mb ( 1600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 382, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.17 Mb ( 96, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 47.99701, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 33.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.3 secs total energy = -569.21119225 Ry Harris-Foulkes estimate = -569.30057073 Ry estimated scf accuracy < 0.16455711 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 3.1 negative rho (up, down): 3.518E-04 0.000E+00 total cpu time spent up to now is 14.6 secs total energy = -569.22820293 Ry Harris-Foulkes estimate = -569.28803427 Ry estimated scf accuracy < 0.11598540 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.9 negative rho (up, down): 1.627E-02 0.000E+00 total cpu time spent up to now is 18.3 secs total energy = -569.25946831 Ry Harris-Foulkes estimate = -569.26269215 Ry estimated scf accuracy < 0.03228538 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 3.0 negative rho (up, down): 3.827E-04 0.000E+00 total cpu time spent up to now is 22.2 secs total energy = -569.15962095 Ry Harris-Foulkes estimate = -569.26535360 Ry estimated scf accuracy < 0.29845577 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 3.2 negative rho (up, down): 1.176E-03 0.000E+00 total cpu time spent up to now is 26.2 secs total energy = -569.23931356 Ry Harris-Foulkes estimate = -569.17276109 Ry estimated scf accuracy < 0.03131946 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 2.7 total cpu time spent up to now is 29.8 secs total energy = -569.24874737 Ry Harris-Foulkes estimate = -569.24469351 Ry estimated scf accuracy < 0.01907134 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 2.0 total cpu time spent up to now is 33.0 secs total energy = -569.25275995 Ry Harris-Foulkes estimate = -569.24932689 Ry estimated scf accuracy < 0.00934092 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 1.9 total cpu time spent up to now is 36.2 secs total energy = -569.25597967 Ry Harris-Foulkes estimate = -569.25305227 Ry estimated scf accuracy < 0.00513626 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 39.1 secs total energy = -569.25721913 Ry Harris-Foulkes estimate = -569.25604933 Ry estimated scf accuracy < 0.00308013 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-06, avg # of iterations = 1.1 total cpu time spent up to now is 42.1 secs total energy = -569.25748302 Ry Harris-Foulkes estimate = -569.25726382 Ry estimated scf accuracy < 0.00171689 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 2.6 total cpu time spent up to now is 45.6 secs total energy = -569.25853304 Ry Harris-Foulkes estimate = -569.25759794 Ry estimated scf accuracy < 0.00032349 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 1.0 total cpu time spent up to now is 48.5 secs total energy = -569.25877106 Ry Harris-Foulkes estimate = -569.25853781 Ry estimated scf accuracy < 0.00036497 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.8 secs total energy = -569.25799611 Ry Harris-Foulkes estimate = -569.25879093 Ry estimated scf accuracy < 0.00085400 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 3.6 total cpu time spent up to now is 55.8 secs total energy = -569.25877301 Ry Harris-Foulkes estimate = -569.25819889 Ry estimated scf accuracy < 0.00003705 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-08, avg # of iterations = 2.1 total cpu time spent up to now is 59.2 secs total energy = -569.25879540 Ry Harris-Foulkes estimate = -569.25877599 Ry estimated scf accuracy < 0.00000805 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 1.2 total cpu time spent up to now is 62.2 secs total energy = -569.25879559 Ry Harris-Foulkes estimate = -569.25879554 Ry estimated scf accuracy < 0.00000816 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.4 secs total energy = -569.25879199 Ry Harris-Foulkes estimate = -569.25879599 Ry estimated scf accuracy < 0.00000791 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.8 secs total energy = -569.25879561 Ry Harris-Foulkes estimate = -569.25879288 Ry estimated scf accuracy < 0.00000067 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.6 total cpu time spent up to now is 72.3 secs total energy = -569.25879608 Ry Harris-Foulkes estimate = -569.25879566 Ry estimated scf accuracy < 0.00000028 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.1 total cpu time spent up to now is 75.7 secs total energy = -569.25879657 Ry Harris-Foulkes estimate = -569.25879616 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.3 total cpu time spent up to now is 79.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6749 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5243 -68.5243 -68.5179 -68.5179 -39.8834 -39.8834 -39.8588 -39.8588 -37.2571 -37.2571 -37.2527 -37.2527 -36.9750 -36.9750 -36.9678 -36.9678 -36.9613 -36.9613 -36.9601 -36.9601 -30.0626 -30.0626 -30.0454 -30.0454 -30.0450 -30.0450 -29.9471 -29.9471 0.3202 0.3202 3.7830 3.7830 4.4355 4.4355 4.5952 4.5952 4.7413 4.7413 5.2020 5.2020 5.2759 5.2759 5.4620 5.4620 6.2020 6.2020 6.5492 6.5492 6.8195 6.8195 7.1344 7.1344 7.4410 7.4410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2067 ( 6732 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5243 -68.5243 -68.5179 -68.5179 -39.8832 -39.8832 -39.8590 -39.8590 -37.2571 -37.2571 -37.2527 -37.2527 -36.9749 -36.9749 -36.9678 -36.9678 -36.9613 -36.9613 -36.9601 -36.9601 -30.0623 -30.0623 -30.0455 -30.0455 -30.0442 -30.0442 -29.9481 -29.9481 0.6468 0.6468 2.9810 2.9810 4.4377 4.4377 4.5856 4.5856 4.7139 4.7139 5.1357 5.1357 5.4865 5.4865 5.6806 5.6806 5.9414 5.9414 6.2060 6.2060 6.4530 6.4530 7.0079 7.0079 7.9342 7.9342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8693 0.8693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4134 ( 6734 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5242 -68.5242 -68.5179 -68.5179 -39.8830 -39.8830 -39.8592 -39.8592 -37.2570 -37.2570 -37.2528 -37.2528 -36.9748 -36.9748 -36.9678 -36.9678 -36.9613 -36.9613 -36.9601 -36.9601 -30.0621 -30.0621 -30.0457 -30.0457 -30.0432 -30.0432 -29.9493 -29.9493 1.5572 1.5572 1.6254 1.6254 4.6244 4.6244 4.7174 4.7174 4.8819 4.8819 5.1819 5.1819 5.4596 5.4596 5.5755 5.5755 5.8175 5.8175 5.8873 5.8873 6.3649 6.3649 6.6143 6.6143 8.7702 8.7702 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1902-0.0000 ( 6713 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5237 -68.5237 -68.5185 -68.5185 -39.8811 -39.8811 -39.8612 -39.8612 -37.2567 -37.2567 -37.2531 -37.2531 -36.9744 -36.9744 -36.9686 -36.9686 -36.9609 -36.9609 -36.9601 -36.9601 -30.0643 -30.0643 -30.0608 -30.0608 -30.0220 -30.0220 -29.9533 -29.9533 0.6022 0.6022 3.8229 3.8229 4.2661 4.2661 4.5709 4.5709 4.7259 4.7259 5.0804 5.0804 5.1963 5.1963 5.4490 5.4490 6.0662 6.0662 6.2927 6.2927 6.4188 6.4188 7.1536 7.1536 7.2615 7.2616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1902 0.2067 ( 6733 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5237 -68.5237 -68.5185 -68.5185 -39.8810 -39.8810 -39.8614 -39.8614 -37.2567 -37.2567 -37.2532 -37.2532 -36.9743 -36.9743 -36.9687 -36.9687 -36.9609 -36.9609 -36.9601 -36.9601 -30.0644 -30.0644 -30.0609 -30.0609 -30.0211 -30.0211 -29.9540 -29.9540 0.9183 0.9183 3.1748 3.1748 4.1322 4.1322 4.6389 4.6389 4.7824 4.7824 5.0276 5.0276 5.2699 5.2699 5.6059 5.6059 5.7344 5.7344 6.0102 6.0102 6.4963 6.4963 6.9018 6.9018 7.4568 7.4568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.1128 0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1902-0.4134 ( 6750 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5236 -68.5236 -68.5185 -68.5185 -39.8808 -39.8808 -39.8615 -39.8615 -37.2567 -37.2567 -37.2532 -37.2532 -36.9743 -36.9743 -36.9688 -36.9688 -36.9609 -36.9609 -36.9601 -36.9601 -30.0644 -30.0644 -30.0611 -30.0611 -30.0202 -30.0202 -29.9548 -29.9548 1.8190 1.8190 1.8413 1.8413 4.6005 4.6005 4.7350 4.7350 4.8582 4.8582 4.9528 4.9528 5.0954 5.0954 5.2451 5.2451 5.6561 5.6561 6.0177 6.0177 6.4984 6.4984 6.7113 6.7113 7.6772 7.6772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9757 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3805-0.0000 ( 6706 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8750 -39.8750 -39.8674 -39.8674 -37.2556 -37.2556 -37.2542 -37.2542 -36.9728 -36.9728 -36.9707 -36.9707 -36.9604 -36.9604 -36.9601 -36.9601 -30.0677 -30.0677 -30.0671 -30.0671 -29.9954 -29.9954 -29.9707 -29.9707 1.4210 1.4210 2.6741 2.6741 4.3853 4.3853 4.7435 4.7435 4.8919 4.8919 4.9670 4.9670 5.2165 5.2165 5.3408 5.3408 6.0167 6.0167 6.1750 6.1750 6.2994 6.2994 6.7236 6.7236 7.3787 7.3787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3805 0.2067 ( 6717 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8749 -39.8749 -39.8675 -39.8675 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9604 -36.9604 -36.9601 -36.9601 -30.0684 -30.0684 -30.0674 -30.0674 -29.9945 -29.9945 -29.9706 -29.9706 1.7001 1.7001 2.8506 2.8506 3.8836 3.8836 4.5373 4.5373 4.8436 4.8436 4.9069 4.9069 5.1056 5.1056 5.2158 5.2158 5.8423 5.8423 6.2005 6.2005 6.3772 6.3772 6.5306 6.5306 7.3252 7.3253 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3805-0.4134 ( 6734 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8749 -39.8749 -39.8675 -39.8675 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9604 -36.9604 -36.9601 -36.9601 -30.0690 -30.0690 -30.0679 -30.0679 -29.9937 -29.9937 -29.9704 -29.9704 2.4048 2.4048 2.5024 2.5024 3.7980 3.7980 4.0101 4.0101 4.7811 4.7811 4.8427 4.8427 5.0176 5.0176 5.0359 5.0359 5.6860 5.6860 6.1952 6.1952 6.4884 6.4884 6.6482 6.6482 7.4249 7.4249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8169 0.8169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6732 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5243 -68.5243 -68.5179 -68.5179 -39.8834 -39.8834 -39.8589 -39.8589 -37.2571 -37.2571 -37.2528 -37.2528 -36.9750 -36.9750 -36.9678 -36.9678 -36.9613 -36.9613 -36.9602 -36.9602 -30.0630 -30.0630 -30.0454 -30.0454 -30.0454 -30.0454 -29.9470 -29.9470 0.6144 0.6144 3.9159 3.9159 4.0472 4.0472 4.6183 4.6183 4.7292 4.7292 4.9501 4.9501 5.2211 5.2211 5.8656 5.8656 6.0293 6.0293 6.3453 6.3453 6.6258 6.6258 7.1807 7.1807 7.3978 7.3979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000 0.2067 ( 6716 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5243 -68.5243 -68.5179 -68.5179 -39.8833 -39.8833 -39.8591 -39.8591 -37.2571 -37.2571 -37.2527 -37.2527 -36.9749 -36.9749 -36.9678 -36.9678 -36.9613 -36.9613 -36.9601 -36.9601 -30.0627 -30.0627 -30.0459 -30.0459 -30.0442 -30.0442 -29.9481 -29.9481 0.9357 0.9357 3.1563 3.1563 4.3267 4.3267 4.5220 4.5220 4.7359 4.7359 4.9922 4.9922 5.2821 5.2821 5.5879 5.5879 5.9509 5.9509 6.2148 6.2148 6.5428 6.5428 6.9753 6.9753 7.1216 7.1216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4134 ( 6726 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5242 -68.5242 -68.5179 -68.5179 -39.8831 -39.8831 -39.8593 -39.8593 -37.2570 -37.2570 -37.2528 -37.2528 -36.9748 -36.9748 -36.9678 -36.9678 -36.9613 -36.9613 -36.9602 -36.9602 -30.0624 -30.0624 -30.0462 -30.0462 -30.0431 -30.0431 -29.9493 -29.9493 1.8387 1.8387 1.8711 1.8711 4.5872 4.5872 4.6906 4.6906 4.8692 4.8692 5.0089 5.0089 5.1352 5.1352 5.5058 5.5058 5.7507 5.7507 5.9834 5.9834 6.3337 6.3337 6.6492 6.6492 7.7640 7.7640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0370 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1902-0.0000 ( 6735 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5237 -68.5237 -68.5185 -68.5185 -39.8811 -39.8811 -39.8613 -39.8613 -37.2567 -37.2567 -37.2532 -37.2532 -36.9744 -36.9744 -36.9687 -36.9687 -36.9610 -36.9610 -36.9601 -36.9601 -30.0646 -30.0646 -30.0610 -30.0610 -30.0221 -30.0221 -29.9533 -29.9533 0.8943 0.8943 3.9266 3.9266 4.2160 4.2160 4.4498 4.4498 4.7527 4.7527 4.8956 4.8956 5.0499 5.0499 5.6043 5.6043 5.8529 5.8529 6.2009 6.2009 6.6638 6.6638 7.1348 7.1348 7.2423 7.2423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1902 0.2067 ( 6728 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5236 -68.5236 -68.5185 -68.5185 -39.8810 -39.8810 -39.8614 -39.8614 -37.2567 -37.2567 -37.2532 -37.2532 -36.9744 -36.9744 -36.9687 -36.9687 -36.9610 -36.9610 -36.9601 -36.9601 -30.0647 -30.0647 -30.0612 -30.0612 -30.0213 -30.0213 -29.9540 -29.9540 1.2036 1.2036 3.3506 3.3506 4.2418 4.2418 4.3851 4.3851 4.7416 4.7416 4.8855 4.8855 5.1840 5.1840 5.5517 5.5517 5.8319 5.8319 6.1621 6.1621 6.4109 6.4109 6.9452 6.9452 7.3625 7.3625 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1902-0.4134 ( 6734 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5236 -68.5236 -68.5185 -68.5185 -39.8808 -39.8808 -39.8616 -39.8616 -37.2566 -37.2566 -37.2532 -37.2532 -36.9743 -36.9743 -36.9687 -36.9687 -36.9609 -36.9609 -36.9602 -36.9602 -30.0647 -30.0647 -30.0614 -30.0614 -30.0204 -30.0204 -29.9548 -29.9548 2.0709 2.0709 2.1055 2.1055 4.4427 4.4427 4.5717 4.5717 4.8335 4.8335 4.9016 4.9016 5.1075 5.1075 5.3744 5.3744 5.7477 5.7477 5.9542 5.9542 6.4243 6.4243 6.7034 6.7034 7.8598 7.8598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0457 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3805-0.0000 ( 6717 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8750 -39.8750 -39.8674 -39.8674 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9706 -36.9706 -36.9604 -36.9604 -36.9602 -36.9602 -30.0680 -30.0680 -30.0674 -30.0674 -29.9954 -29.9954 -29.9707 -29.9707 1.7025 1.7025 2.9169 2.9169 4.4782 4.4782 4.5990 4.5990 4.7744 4.7744 4.8719 4.8719 5.1296 5.1296 5.2897 5.2897 5.6975 5.6975 6.0606 6.0606 6.3858 6.3858 6.8406 6.8406 7.7898 7.7899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6566 0.6566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3805 0.2067 ( 6733 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8750 -39.8750 -39.8675 -39.8675 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9604 -36.9604 -36.9602 -36.9602 -30.0687 -30.0687 -30.0677 -30.0677 -29.9946 -29.9946 -29.9706 -29.9706 1.9711 1.9711 3.1000 3.1000 3.8916 3.8916 4.3184 4.3184 4.8215 4.8215 4.9358 4.9358 5.1414 5.1414 5.2448 5.2448 5.9457 5.9457 6.1199 6.1199 6.3465 6.3465 6.5593 6.5593 7.3966 7.3966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3805-0.4134 ( 6732 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8749 -39.8749 -39.8676 -39.8676 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9604 -36.9604 -36.9602 -36.9602 -30.0693 -30.0693 -30.0682 -30.0682 -29.9938 -29.9938 -29.9704 -29.9704 2.6364 2.6364 2.7765 2.7765 3.7483 3.7483 3.8893 3.8893 4.8926 4.8926 4.9403 4.9403 5.1084 5.1084 5.1915 5.1915 5.7489 5.7489 6.1813 6.1813 6.3741 6.3741 6.5774 6.5774 7.4533 7.4534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0420 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6714 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5243 -68.5243 -68.5179 -68.5179 -39.8835 -39.8835 -39.8589 -39.8589 -37.2571 -37.2571 -37.2528 -37.2528 -36.9749 -36.9749 -36.9677 -36.9677 -36.9613 -36.9613 -36.9602 -36.9602 -30.0636 -30.0636 -30.0461 -30.0461 -30.0453 -30.0453 -29.9470 -29.9470 1.4297 1.4297 2.8838 2.8838 4.1577 4.1577 4.5066 4.5066 4.6604 4.6604 4.7635 4.7635 5.3877 5.3877 5.8417 5.8417 6.2559 6.2559 6.2944 6.2944 6.4270 6.4270 7.2398 7.2398 7.9516 7.9516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000 0.2067 ( 6748 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5243 -68.5243 -68.5179 -68.5179 -39.8833 -39.8833 -39.8591 -39.8591 -37.2571 -37.2571 -37.2528 -37.2528 -36.9749 -36.9749 -36.9678 -36.9678 -36.9614 -36.9614 -36.9602 -36.9602 -30.0633 -30.0633 -30.0466 -30.0466 -30.0441 -30.0441 -29.9481 -29.9481 1.7387 1.7387 2.9575 2.9575 4.0030 4.0030 4.4119 4.4119 4.7687 4.7687 4.7970 4.7970 5.2477 5.2477 5.4974 5.4974 5.9512 5.9512 6.2642 6.2642 6.4156 6.4156 6.6854 6.6854 7.0983 7.0983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000-0.4134 ( 6734 PWs) bands (ev): -70.3167 -70.3167 -70.3158 -70.3158 -68.5242 -68.5242 -68.5179 -68.5179 -39.8831 -39.8831 -39.8593 -39.8593 -37.2571 -37.2571 -37.2528 -37.2528 -36.9749 -36.9749 -36.9678 -36.9678 -36.9613 -36.9613 -36.9602 -36.9602 -30.0630 -30.0630 -30.0468 -30.0468 -30.0430 -30.0430 -29.9492 -29.9492 2.5095 2.5095 2.5464 2.5464 3.8806 3.8806 4.1237 4.1237 4.7841 4.7841 4.9347 4.9347 5.0056 5.0056 5.5307 5.5307 5.7549 5.7549 6.2285 6.2285 6.3077 6.3077 6.5374 6.5374 6.7134 6.7134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1902-0.0000 ( 6735 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5237 -68.5237 -68.5185 -68.5185 -39.8812 -39.8812 -39.8613 -39.8613 -37.2567 -37.2567 -37.2532 -37.2532 -36.9744 -36.9744 -36.9686 -36.9686 -36.9610 -36.9610 -36.9602 -36.9602 -30.0652 -30.0652 -30.0615 -30.0615 -30.0223 -30.0223 -29.9533 -29.9533 1.7115 1.7115 3.0814 3.0814 4.1525 4.1525 4.3895 4.3895 4.6424 4.6424 4.8309 4.8309 5.3203 5.3203 5.7193 5.7193 5.9758 5.9758 6.1976 6.1976 6.6028 6.6028 6.9691 6.9691 7.2751 7.2751 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2793 0.2793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1902 0.2067 ( 6733 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5236 -68.5236 -68.5185 -68.5185 -39.8810 -39.8810 -39.8615 -39.8615 -37.2567 -37.2567 -37.2532 -37.2532 -36.9743 -36.9743 -36.9687 -36.9687 -36.9610 -36.9610 -36.9602 -36.9602 -30.0653 -30.0653 -30.0616 -30.0616 -30.0214 -30.0214 -29.9540 -29.9540 1.9994 1.9994 3.1415 3.1415 3.9889 3.9889 4.3729 4.3729 4.6503 4.6503 4.9093 4.9093 5.1583 5.1583 5.4291 5.4291 6.0010 6.0010 6.2963 6.2963 6.4419 6.4419 6.6049 6.6049 7.1077 7.1077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1902-0.4134 ( 6728 PWs) bands (ev): -70.3166 -70.3166 -70.3159 -70.3159 -68.5236 -68.5236 -68.5185 -68.5185 -39.8809 -39.8809 -39.8617 -39.8617 -37.2567 -37.2567 -37.2532 -37.2532 -36.9743 -36.9743 -36.9687 -36.9687 -36.9610 -36.9610 -36.9602 -36.9602 -30.0653 -30.0653 -30.0618 -30.0618 -30.0205 -30.0205 -29.9547 -29.9547 2.6731 2.6731 2.8008 2.8008 3.8610 3.8610 4.0243 4.0243 4.8168 4.8168 5.0248 5.0248 5.2048 5.2048 5.4417 5.4417 5.7962 5.7962 6.0904 6.0904 6.3287 6.3287 6.5213 6.5213 6.7180 6.7180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3805-0.0000 ( 6728 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8751 -39.8751 -39.8675 -39.8675 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9605 -36.9605 -36.9602 -36.9602 -30.0685 -30.0685 -30.0679 -30.0679 -29.9955 -29.9955 -29.9708 -29.9708 2.4971 2.4971 3.5144 3.5144 3.6371 3.6371 4.3922 4.3922 4.6099 4.6099 4.7478 4.7478 5.0411 5.0411 5.2133 5.2133 5.8562 5.8562 6.1007 6.1007 6.4802 6.4802 6.8731 6.8731 7.1422 7.1422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3805 0.2067 ( 6732 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8751 -39.8751 -39.8676 -39.8676 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9605 -36.9605 -36.9602 -36.9602 -30.0692 -30.0692 -30.0682 -30.0682 -29.9947 -29.9947 -29.9706 -29.9706 2.7087 2.7087 3.5626 3.5626 3.6304 3.6304 4.0810 4.0810 4.7325 4.7325 4.9201 4.9201 5.1239 5.1239 5.3134 5.3134 5.9217 5.9217 6.1812 6.1812 6.3474 6.3474 6.7977 6.7977 6.9683 6.9683 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3805-0.4134 ( 6728 PWs) bands (ev): -70.3164 -70.3164 -70.3161 -70.3161 -68.5221 -68.5221 -68.5201 -68.5201 -39.8750 -39.8750 -39.8677 -39.8677 -37.2556 -37.2556 -37.2543 -37.2543 -36.9728 -36.9728 -36.9707 -36.9707 -36.9604 -36.9604 -36.9602 -36.9602 -30.0698 -30.0698 -30.0687 -30.0687 -29.9939 -29.9939 -29.9705 -29.9705 3.1144 3.1144 3.3929 3.3929 3.6610 3.6610 3.7863 3.7863 4.9378 4.9378 5.1033 5.1033 5.3443 5.3443 5.4955 5.4955 5.9027 5.9027 6.0192 6.0192 6.2755 6.2755 6.3308 6.3308 6.7642 6.7642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 5.7064 ev ! total energy = -569.25879659 Ry Harris-Foulkes estimate = -569.25879657 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.78870826 Ry hartree contribution = 168.95707687 Ry xc contribution = -114.15327396 Ry ewald contribution = -277.27368281 Ry smearing contrib. (-TS) = -0.00020843 Ry convergence has been achieved in 21 iterations Writing output data file MgW.save init_run : 1.74s CPU 1.83s WALL ( 1 calls) electrons : 75.11s CPU 76.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.27s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.68s CPU 62.62s WALL ( 22 calls) sum_band : 11.91s CPU 12.06s WALL ( 22 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.10s CPU 0.10s WALL ( 22 calls) newd : 1.28s CPU 1.32s WALL ( 22 calls) mix_rho : 0.10s CPU 0.10s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.20s WALL ( 1215 calls) cegterg : 58.94s CPU 59.62s WALL ( 594 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.41s WALL ( 594 calls) addusdens : 1.12s CPU 1.14s WALL ( 22 calls) Called by *egterg: h_psi : 40.45s CPU 41.11s WALL ( 2002 calls) s_psi : 2.24s CPU 2.18s WALL ( 2002 calls) g_psi : 0.11s CPU 0.10s WALL ( 1381 calls) cdiaghg : 10.18s CPU 10.33s WALL ( 1948 calls) cegterg:over : 1.96s CPU 1.94s WALL ( 1381 calls) cegterg:upda : 1.61s CPU 1.59s WALL ( 1381 calls) cegterg:last : 0.78s CPU 0.75s WALL ( 594 calls) cdiaghg:chol : 0.60s CPU 0.62s WALL ( 1948 calls) cdiaghg:inve : 0.37s CPU 0.35s WALL ( 1948 calls) cdiaghg:para : 0.53s CPU 0.60s WALL ( 3896 calls) Called by h_psi: h_psi:vloc : 36.56s CPU 37.13s WALL ( 2002 calls) h_psi:vnl : 3.68s CPU 3.74s WALL ( 2002 calls) add_vuspsi : 1.64s CPU 1.76s WALL ( 2002 calls) General routines calbec : 2.72s CPU 2.66s WALL ( 2596 calls) fft : 0.23s CPU 0.23s WALL ( 676 calls) ffts : 0.04s CPU 0.04s WALL ( 176 calls) fftw : 41.78s CPU 42.37s WALL ( 388380 calls) interpolate : 0.12s CPU 0.11s WALL ( 176 calls) Parallel routines fft_scatter : 14.77s CPU 15.12s WALL ( 389232 calls) PWSCF : 1m20.04s CPU 1m22.62s WALL This run was terminated on: 20:38:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=