Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:48 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 90 55 15 4360 2073 305 Max 91 56 16 4365 2093 310 Sum 3241 1993 553 157017 75001 11055 bravais-lattice index = 14 lattice parameter (alat) = 10.2727 a.u. unit-cell volume = 1225.8024 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 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)= 10.272739 celldm(2)= 1.000000 celldm(3)= 1.130737 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.130737 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.884379 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [1,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,-1,0] 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 0.2210947), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4421894), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2210947), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.4421894), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2210947), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.4421894), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.2210947), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.4421894), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.2210947), wk = 0.0800000 k( 15) = ( 0.2000000 0.4000000 -0.4421894), wk = 0.0400000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.4000000 0.4000000 0.2210947), wk = 0.0400000 k( 18) = ( 0.4000000 0.4000000 -0.4421894), wk = 0.0200000 k( 19) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.2000000 0.2210947), wk = 0.0400000 k( 21) = ( 0.2000000 -0.2000000 -0.4421894), wk = 0.0200000 k( 22) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 -0.2000000 0.2210947), wk = 0.0800000 k( 24) = ( 0.4000000 -0.2000000 -0.4421894), wk = 0.0400000 k( 25) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.4000000 0.2210947), wk = 0.0400000 k( 27) = ( 0.4000000 -0.4000000 -0.4421894), wk = 0.0200000 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 = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.2000000 -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 = 0.0200000 k( 26) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 157017 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 75001 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 536, 58) NL pseudopotentials 0.47 Mb ( 268, 116) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4362) G-vector shells 0.02 Mb ( 2068) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 536, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.21 Mb ( 116, 2, 58) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 47.99687, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 12.8 secs total energy = -297.10475786 Ry Harris-Foulkes estimate = -298.42866024 Ry estimated scf accuracy < 2.23383568 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 2.1 total cpu time spent up to now is 20.1 secs total energy = -297.54201358 Ry Harris-Foulkes estimate = -297.74012348 Ry estimated scf accuracy < 0.35906887 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.8 secs total energy = -297.61858066 Ry Harris-Foulkes estimate = -297.62131866 Ry estimated scf accuracy < 0.00909645 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 5.7 total cpu time spent up to now is 36.7 secs total energy = -297.62080034 Ry Harris-Foulkes estimate = -297.62076848 Ry estimated scf accuracy < 0.00016235 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 2.7 total cpu time spent up to now is 43.8 secs total energy = -297.62084086 Ry Harris-Foulkes estimate = -297.62083901 Ry estimated scf accuracy < 0.00001772 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.2 total cpu time spent up to now is 50.9 secs total energy = -297.62084323 Ry Harris-Foulkes estimate = -297.62084294 Ry estimated scf accuracy < 0.00000039 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 58.2 secs total energy = -297.62084336 Ry Harris-Foulkes estimate = -297.62084336 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 2.2 total cpu time spent up to now is 65.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9373 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -9.1969 -9.1969 -7.7099 -7.7099 -7.2117 -7.2117 -7.2107 -7.2107 -5.0820 -5.0820 -3.7808 -3.7808 -3.5071 -3.5071 -3.3387 -3.3387 -3.1856 -3.1856 -3.1834 -3.1834 -2.4554 -2.4554 -1.7500 -1.7500 -1.6285 -1.6285 -1.6279 -1.6279 -1.4174 -1.4174 -1.4171 -1.4171 4.3691 4.3691 4.6200 4.6200 4.6223 4.6223 4.8513 4.8513 6.1543 6.1543 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 0.2211 ( 9412 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5162 -9.0437 -9.0437 -8.0394 -8.0394 -7.2035 -7.2035 -7.2028 -7.2028 -4.7420 -4.7420 -3.6997 -3.6997 -3.5301 -3.5301 -3.2274 -3.2274 -3.2137 -3.2137 -3.2122 -3.2122 -2.6070 -2.6070 -2.0874 -2.0874 -1.7579 -1.7579 -1.7576 -1.7576 -1.2984 -1.2984 -1.2984 -1.2984 4.7168 4.7168 4.9813 4.9813 4.9833 4.9833 5.3200 5.3200 6.2988 6.2988 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 0.0000-0.4422 ( 9388 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.6145 -8.6145 -8.6145 -8.6145 -7.1950 -7.1950 -7.1950 -7.1950 -4.1671 -4.1671 -4.1671 -4.1671 -3.2426 -3.2426 -3.2426 -3.2426 -2.9368 -2.9368 -2.9368 -2.9368 -2.8443 -2.8443 -2.8443 -2.8443 -1.8307 -1.8307 -1.8307 -1.8307 -1.2356 -1.2356 -1.2356 -1.2356 5.5136 5.5136 5.5137 5.5137 5.6347 5.6347 5.6347 5.6347 6.4649 6.4649 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 0.2000-0.0000 ( 9361 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -9.0669 -9.0669 -7.6492 -7.6491 -7.5223 -7.5222 -7.2400 -7.2400 -4.8686 -4.8686 -3.7426 -3.7422 -3.6772 -3.6757 -3.3015 -3.2996 -3.2254 -3.2252 -2.9907 -2.9898 -2.3451 -2.3448 -1.9422 -1.9417 -1.7246 -1.7235 -1.7232 -1.7228 -1.5084 -1.5083 -1.5018 -1.5017 4.5292 4.5312 4.7649 4.7651 5.0567 5.0587 5.1502 5.1506 6.5938 6.5938 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 0.2000 0.2211 ( 9396 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.9188 -8.9187 -7.9638 -7.9638 -7.4585 -7.4585 -7.2678 -7.2678 -4.5848 -4.5848 -3.8432 -3.8425 -3.5999 -3.5996 -3.3079 -3.3068 -3.2609 -3.2607 -2.8290 -2.8287 -2.4477 -2.4474 -2.2602 -2.2600 -1.8538 -1.8537 -1.8177 -1.8175 -1.3731 -1.3729 -1.3501 -1.3500 4.8619 4.8637 4.9071 4.9072 5.4031 5.4050 5.7186 5.7190 6.7386 6.7386 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 0.2000-0.4422 ( 9404 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5162 -8.5068 -8.5067 -8.5066 -8.5066 -7.3522 -7.3522 -7.3518 -7.3518 -4.1579 -4.1579 -4.1567 -4.1567 -3.4020 -3.4020 -3.4016 -3.4016 -2.9320 -2.9320 -2.9319 -2.9319 -2.5855 -2.5855 -2.5847 -2.5847 -1.8989 -1.8989 -1.8986 -1.8986 -1.2896 -1.2896 -1.2893 -1.2893 5.4089 5.4090 5.4100 5.4101 6.0858 6.0858 6.0871 6.0871 6.7248 6.7257 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 0.4000-0.0000 ( 9377 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.6927 -8.6926 -8.1306 -8.1306 -7.4984 -7.4984 -7.3385 -7.3385 -4.4806 -4.4803 -4.0849 -4.0840 -3.6091 -3.6084 -3.4177 -3.4164 -2.8979 -2.8977 -2.5386 -2.5376 -2.4553 -2.4551 -2.1673 -2.1670 -2.0443 -2.0434 -1.9658 -1.9656 -1.6094 -1.6093 -1.6072 -1.6070 5.0777 5.0793 5.2102 5.2106 5.6661 5.6668 5.7187 5.7204 7.2402 7.2416 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 0.4000 0.2211 ( 9389 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.5626 -8.5625 -8.0528 -8.0527 -7.7001 -7.7001 -7.4573 -7.4573 -4.3206 -4.3205 -4.1088 -4.1084 -3.5591 -3.5587 -3.3788 -3.3779 -3.0345 -3.0345 -2.7113 -2.7113 -2.3829 -2.3826 -2.2520 -2.2517 -2.0531 -2.0531 -2.0015 -2.0012 -1.4657 -1.4656 -1.4369 -1.4368 5.2135 5.2137 5.3377 5.3391 5.9957 5.9970 6.1373 6.1377 7.1100 7.1116 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 0.4000-0.4422 ( 9404 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.2204 -8.2204 -8.2201 -8.2201 -7.7189 -7.7189 -7.7185 -7.7185 -4.1372 -4.1372 -4.1363 -4.1363 -3.3901 -3.3901 -3.3897 -3.3897 -3.0989 -3.0989 -3.0987 -3.0987 -2.3112 -2.3111 -2.3106 -2.3106 -1.9814 -1.9814 -1.9812 -1.9812 -1.3509 -1.3509 -1.3505 -1.3505 5.4819 5.4819 5.4830 5.4830 6.6533 6.6534 6.6545 6.6546 6.8311 6.8324 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 0.2000-0.0000 ( 9408 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5162 -8.9421 -8.9420 -7.6082 -7.6081 -7.5766 -7.5764 -7.4248 -7.4248 -4.7501 -4.7498 -3.9965 -3.9952 -3.5336 -3.5335 -3.4044 -3.4039 -3.1399 -3.1390 -2.9510 -2.9505 -2.2793 -2.2788 -2.1381 -2.1377 -1.9489 -1.9480 -1.6173 -1.6172 -1.5370 -1.5370 -1.3474 -1.3473 4.6507 4.6524 5.1454 5.1471 5.1568 5.1570 5.4577 5.4579 6.8894 6.8894 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 0.2000 0.2211 ( 9387 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.8004 -8.8004 -7.9054 -7.9054 -7.5221 -7.5221 -7.4103 -7.4103 -4.6409 -4.6409 -3.9231 -3.9225 -3.7059 -3.7059 -3.4946 -3.4943 -2.9579 -2.9573 -2.7553 -2.7549 -2.5344 -2.5343 -2.1971 -2.1967 -2.0154 -2.0152 -1.6107 -1.6107 -1.4660 -1.4659 -1.2640 -1.2640 4.8459 4.8472 5.2610 5.2618 5.4133 5.4133 6.0823 6.0825 6.8533 6.8535 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 0.2000-0.4422 ( 9412 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5162 -8.4430 -8.4430 -8.3734 -8.3733 -7.4983 -7.4983 -7.3954 -7.3954 -4.5949 -4.5947 -3.8343 -3.8342 -3.7839 -3.7837 -3.4749 -3.4749 -2.9914 -2.9911 -2.6218 -2.6216 -2.5559 -2.5554 -2.2940 -2.2934 -2.0907 -2.0905 -1.6781 -1.6781 -1.3913 -1.3912 -1.1993 -1.1993 5.3079 5.3093 5.7065 5.7069 6.0181 6.0182 6.2697 6.2717 6.6383 6.6396 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 0.4000-0.0000 ( 9375 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.5857 -8.5856 -8.0649 -8.0648 -7.5211 -7.5210 -7.4666 -7.4665 -4.5271 -4.5265 -4.2716 -4.2707 -3.6093 -3.6088 -3.4653 -3.4649 -3.0158 -3.0151 -2.7751 -2.7745 -2.5498 -2.5490 -2.2098 -2.2091 -1.8432 -1.8429 -1.6338 -1.6332 -1.5342 -1.5336 -1.4099 -1.4097 5.2055 5.2067 5.5058 5.5067 5.8101 5.8116 5.9123 5.9128 7.2890 7.2905 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 0.4000 0.2211 ( 9384 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.4699 -8.4698 -8.0030 -8.0029 -7.6833 -7.6833 -7.5229 -7.5229 -4.6922 -4.6920 -4.1204 -4.1197 -3.7788 -3.7780 -3.5843 -3.5838 -2.8893 -2.8889 -2.7498 -2.7493 -2.3997 -2.3991 -2.1671 -2.1666 -1.8872 -1.8870 -1.6249 -1.6246 -1.4412 -1.4408 -1.3205 -1.3204 5.2269 5.2274 5.5486 5.5493 5.7965 5.7972 6.5325 6.5334 6.9381 6.9387 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 0.4000-0.4422 ( 9362 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.2401 -8.2400 -8.0710 -8.0710 -7.7478 -7.7478 -7.6619 -7.6619 -4.7585 -4.7581 -4.0430 -4.0425 -3.8696 -3.8689 -3.8075 -3.8068 -2.7901 -2.7895 -2.5900 -2.5896 -2.3312 -2.3298 -2.1340 -2.1335 -1.9132 -1.9129 -1.6366 -1.6365 -1.3540 -1.3537 -1.2389 -1.2388 5.4137 5.4141 5.5283 5.5301 6.2056 6.2064 6.5554 6.5582 6.6981 6.6987 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 0.4000-0.0000 ( 9386 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5161 -8.2951 -8.2950 -7.9898 -7.9898 -7.7090 -7.7090 -7.6163 -7.6163 -4.5348 -4.5339 -4.4387 -4.4380 -3.8555 -3.8555 -3.7079 -3.7070 -2.9305 -2.9297 -2.7684 -2.7680 -2.6914 -2.6913 -2.4258 -2.4254 -1.4721 -1.4720 -1.3691 -1.3690 -1.3590 -1.3589 -1.2390 -1.2389 5.6944 5.6952 5.9687 5.9696 6.2603 6.2603 6.2656 6.2673 7.1348 7.1363 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 0.4000 0.2211 ( 9350 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.2460 -8.2459 -7.9364 -7.9364 -7.6878 -7.6878 -7.6605 -7.6605 -4.9894 -4.9893 -4.3040 -4.3036 -4.0892 -4.0892 -3.9478 -3.9472 -2.7105 -2.7105 -2.4990 -2.4984 -2.4406 -2.4404 -2.2564 -2.2563 -1.5096 -1.5095 -1.3338 -1.3337 -1.2987 -1.2984 -1.2003 -1.2002 5.3585 5.3585 5.8224 5.8237 6.0082 6.0083 6.4041 6.4050 6.7682 6.7684 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 0.4000-0.4422 ( 9376 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.1917 -8.1917 -7.8367 -7.8366 -7.7555 -7.7553 -7.6658 -7.6658 -5.2308 -5.2306 -4.3055 -4.3050 -4.2686 -4.2685 -4.1906 -4.1901 -2.4050 -2.4039 -2.3060 -2.3051 -2.2482 -2.2481 -2.1741 -2.1736 -1.5320 -1.5318 -1.3240 -1.3239 -1.2304 -1.2302 -1.1455 -1.1455 5.1000 5.1001 5.6505 5.6522 5.8133 5.8133 6.3007 6.3021 6.8137 6.8149 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 = 0.2000-0.2000-0.0000 ( 9408 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5162 -8.9421 -8.9420 -7.6082 -7.6081 -7.5766 -7.5764 -7.4249 -7.4249 -4.7501 -4.7498 -3.9965 -3.9951 -3.5336 -3.5335 -3.4044 -3.4039 -3.1399 -3.1390 -2.9510 -2.9505 -2.2793 -2.2788 -2.1381 -2.1377 -1.9489 -1.9480 -1.6174 -1.6172 -1.5369 -1.5369 -1.3474 -1.3473 4.6507 4.6524 5.1454 5.1471 5.1568 5.1570 5.4577 5.4579 6.8894 6.8894 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 = 0.2000-0.2000 0.2211 ( 9387 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.8004 -8.8004 -7.9054 -7.9054 -7.5221 -7.5221 -7.4103 -7.4103 -4.6410 -4.6409 -3.9231 -3.9225 -3.7059 -3.7059 -3.4946 -3.4944 -2.9579 -2.9573 -2.7553 -2.7549 -2.5344 -2.5343 -2.1972 -2.1967 -2.0154 -2.0152 -1.6106 -1.6106 -1.4661 -1.4659 -1.2640 -1.2640 4.8459 4.8472 5.2610 5.2618 5.4133 5.4133 6.0823 6.0825 6.8533 6.8535 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 = 0.2000-0.2000-0.4422 ( 9412 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5440 -41.5440 -41.5439 -41.5439 -41.5162 -41.5162 -41.5162 -41.5162 -8.4430 -8.4430 -8.3734 -8.3733 -7.4983 -7.4983 -7.3954 -7.3954 -4.5949 -4.5947 -3.8343 -3.8342 -3.7838 -3.7837 -3.4749 -3.4749 -2.9914 -2.9911 -2.6218 -2.6216 -2.5559 -2.5554 -2.2940 -2.2934 -2.0907 -2.0905 -1.6781 -1.6781 -1.3913 -1.3912 -1.1993 -1.1993 5.3079 5.3093 5.7065 5.7069 6.0181 6.0182 6.2696 6.2717 6.6384 6.6393 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 = 0.4000-0.2000-0.0000 ( 9375 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.5857 -8.5856 -8.0649 -8.0648 -7.5210 -7.5210 -7.4666 -7.4666 -4.5271 -4.5265 -4.2716 -4.2707 -3.6093 -3.6087 -3.4653 -3.4649 -3.0158 -3.0151 -2.7751 -2.7745 -2.5498 -2.5490 -2.2098 -2.2091 -1.8432 -1.8430 -1.6338 -1.6332 -1.5342 -1.5336 -1.4099 -1.4097 5.2055 5.2067 5.5058 5.5067 5.8101 5.8116 5.9123 5.9128 7.2890 7.2905 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 = 0.4000-0.2000 0.2211 ( 9384 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.4699 -8.4698 -8.0030 -8.0029 -7.6833 -7.6833 -7.5229 -7.5229 -4.6922 -4.6920 -4.1204 -4.1197 -3.7788 -3.7780 -3.5843 -3.5838 -2.8893 -2.8889 -2.7498 -2.7493 -2.3997 -2.3991 -2.1671 -2.1666 -1.8872 -1.8870 -1.6248 -1.6246 -1.4412 -1.4409 -1.3205 -1.3204 5.2269 5.2275 5.5486 5.5493 5.7965 5.7972 6.5326 6.5334 6.9381 6.9388 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 = 0.4000-0.2000-0.4422 ( 9362 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.2401 -8.2400 -8.0710 -8.0710 -7.7478 -7.7478 -7.6619 -7.6619 -4.7585 -4.7581 -4.0430 -4.0425 -3.8696 -3.8688 -3.8075 -3.8068 -2.7901 -2.7895 -2.5900 -2.5896 -2.3312 -2.3298 -2.1340 -2.1335 -1.9133 -1.9130 -1.6365 -1.6364 -1.3540 -1.3537 -1.2389 -1.2388 5.4137 5.4141 5.5283 5.5302 6.2056 6.2064 6.5554 6.5581 6.6980 6.6987 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 = 0.4000-0.4000-0.0000 ( 9386 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.2951 -8.2950 -7.9898 -7.9898 -7.7090 -7.7090 -7.6163 -7.6163 -4.5348 -4.5339 -4.4386 -4.4380 -3.8555 -3.8555 -3.7079 -3.7070 -2.9305 -2.9297 -2.7684 -2.7680 -2.6914 -2.6913 -2.4258 -2.4253 -1.4722 -1.4721 -1.3690 -1.3690 -1.3591 -1.3589 -1.2390 -1.2388 5.6944 5.6952 5.9687 5.9696 6.2602 6.2603 6.2656 6.2674 7.1347 7.1360 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 = 0.4000-0.4000 0.2211 ( 9350 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.2460 -8.2459 -7.9364 -7.9364 -7.6878 -7.6878 -7.6605 -7.6605 -4.9894 -4.9893 -4.3040 -4.3036 -4.0892 -4.0892 -3.9478 -3.9472 -2.7105 -2.7105 -2.4990 -2.4984 -2.4406 -2.4404 -2.2564 -2.2563 -1.5096 -1.5095 -1.3337 -1.3336 -1.2987 -1.2985 -1.2002 -1.2002 5.3585 5.3585 5.8224 5.8237 6.0082 6.0082 6.4041 6.4050 6.7682 6.7684 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 = 0.4000-0.4000-0.4422 ( 9376 PWs) bands (ev): -74.8757 -74.8757 -74.8756 -74.8756 -41.8206 -41.8206 -41.8205 -41.8205 -41.5439 -41.5439 -41.5439 -41.5439 -41.5162 -41.5162 -41.5161 -41.5161 -8.1917 -8.1917 -7.8367 -7.8366 -7.7555 -7.7553 -7.6658 -7.6658 -5.2308 -5.2306 -4.3055 -4.3050 -4.2685 -4.2685 -4.1906 -4.1901 -2.4050 -2.4039 -2.3060 -2.3051 -2.2482 -2.2481 -2.1741 -2.1736 -1.5320 -1.5319 -1.3240 -1.3239 -1.2304 -1.2302 -1.1454 -1.1454 5.1000 5.1001 5.6505 5.6523 5.8132 5.8133 6.3007 6.3021 6.8137 6.8149 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 2.1789 ev ! total energy = -297.62084337 Ry Harris-Foulkes estimate = -297.62084337 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -265.74799376 Ry hartree contribution = 134.64909045 Ry xc contribution = -58.66860636 Ry ewald contribution = -107.85333370 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgxBH4x2.save init_run : 6.89s CPU 3.62s WALL ( 1 calls) electrons : 115.60s CPU 60.78s WALL ( 1 calls) Called by init_run: wfcinit : 6.00s CPU 3.08s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 100.29s CPU 52.72s WALL ( 8 calls) sum_band : 14.40s CPU 7.55s WALL ( 8 calls) v_of_rho : 0.17s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.17s CPU 0.09s WALL ( 9 calls) newd : 0.48s CPU 0.27s WALL ( 9 calls) mix_rho : 0.11s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.17s WALL ( 459 calls) cegterg : 98.75s CPU 51.90s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.22s WALL ( 216 calls) addusdens : 0.33s CPU 0.21s WALL ( 8 calls) Called by *egterg: h_psi : 71.87s CPU 37.73s WALL ( 919 calls) s_psi : 2.43s CPU 1.24s WALL ( 919 calls) g_psi : 0.18s CPU 0.07s WALL ( 676 calls) cdiaghg : 17.40s CPU 9.29s WALL ( 892 calls) cegterg:over : 4.34s CPU 2.26s WALL ( 676 calls) cegterg:upda : 3.35s CPU 1.74s WALL ( 676 calls) cegterg:last : 1.04s CPU 0.56s WALL ( 216 calls) cdiaghg:chol : 0.98s CPU 0.53s WALL ( 892 calls) cdiaghg:inve : 0.58s CPU 0.31s WALL ( 892 calls) cdiaghg:para : 0.96s CPU 0.53s WALL ( 1784 calls) Called by h_psi: h_psi:vloc : 65.42s CPU 34.41s WALL ( 919 calls) h_psi:vnl : 6.13s CPU 3.17s WALL ( 919 calls) add_vuspsi : 2.85s CPU 1.45s WALL ( 919 calls) General routines calbec : 4.41s CPU 2.29s WALL ( 1135 calls) fft : 0.33s CPU 0.19s WALL ( 263 calls) ffts : 0.07s CPU 0.04s WALL ( 68 calls) fftw : 71.50s CPU 37.64s WALL ( 170308 calls) interpolate : 0.14s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 35.83s CPU 18.77s WALL ( 170639 calls) PWSCF : 2m 6.05s CPU 1m10.62s WALL This run was terminated on: 18:57:59 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=