Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:27:33 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 49 13 4380 1961 281 Max 86 50 14 4385 1979 287 Sum 6121 3595 979 315515 141911 20395 bravais-lattice index = 14 lattice parameter (alat) = 14.8590 a.u. unit-cell volume = 2319.8018 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 402.0000 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)= 14.858967 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 315515 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 141911 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 506, 134) NL pseudopotentials 1.07 Mb ( 253, 276) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4382) G-vector shells 0.01 Mb ( 1247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.14 Mb ( 506, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.13 Mb ( 276, 2, 134) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 111.98730, renormalised to 112.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.00E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.9 secs total energy = -812.95824374 Ry Harris-Foulkes estimate = -813.36462579 Ry estimated scf accuracy < 0.65917952 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 5.0 total cpu time spent up to now is 82.9 secs total energy = -813.07990217 Ry Harris-Foulkes estimate = -813.31251074 Ry estimated scf accuracy < 0.43473176 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 4.8 total cpu time spent up to now is 114.1 secs total energy = -813.17756450 Ry Harris-Foulkes estimate = -813.20592074 Ry estimated scf accuracy < 0.06190497 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 5.2 total cpu time spent up to now is 141.8 secs total energy = -813.19220506 Ry Harris-Foulkes estimate = -813.19919583 Ry estimated scf accuracy < 0.02012233 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.1 total cpu time spent up to now is 162.4 secs total energy = -813.19566399 Ry Harris-Foulkes estimate = -813.19570884 Ry estimated scf accuracy < 0.00031237 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 9.0 total cpu time spent up to now is 200.3 secs total energy = -813.19595808 Ry Harris-Foulkes estimate = -813.19602426 Ry estimated scf accuracy < 0.00019126 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.4 total cpu time spent up to now is 218.2 secs total energy = -813.19596502 Ry Harris-Foulkes estimate = -813.19597384 Ry estimated scf accuracy < 0.00002839 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 5.0 total cpu time spent up to now is 244.5 secs total energy = -813.19598930 Ry Harris-Foulkes estimate = -813.19599262 Ry estimated scf accuracy < 0.00002275 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 260.4 secs total energy = -813.19598755 Ry Harris-Foulkes estimate = -813.19598986 Ry estimated scf accuracy < 0.00001372 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.0 total cpu time spent up to now is 279.6 secs total energy = -813.19598833 Ry Harris-Foulkes estimate = -813.19598854 Ry estimated scf accuracy < 0.00000369 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 3.5 total cpu time spent up to now is 297.8 secs total energy = -813.19598792 Ry Harris-Foulkes estimate = -813.19598851 Ry estimated scf accuracy < 0.00000252 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 4.2 total cpu time spent up to now is 319.2 secs total energy = -813.19598823 Ry Harris-Foulkes estimate = -813.19598831 Ry estimated scf accuracy < 0.00000035 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 3.5 total cpu time spent up to now is 338.7 secs total energy = -813.19598824 Ry Harris-Foulkes estimate = -813.19598828 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 4.2 total cpu time spent up to now is 361.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17837 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6086 -43.6086 -43.6047 -43.6047 -43.6046 -43.6046 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1645 -36.1645 -36.1645 -36.1645 -36.1645 -36.1645 -36.1645 -36.1645 -22.5672 -22.5672 -22.5618 -22.5618 -22.5617 -22.5617 -22.5415 -22.5415 -22.0863 -22.0863 -22.0765 -22.0765 -22.0541 -22.0541 -22.0541 -22.0541 -22.0317 -22.0317 -22.0317 -22.0317 -22.0214 -22.0214 -22.0213 -22.0213 -6.8375 -6.8375 -5.9714 -5.9714 -5.8381 -5.8381 -5.8378 -5.8378 -5.8378 -5.8378 -5.8329 -5.8329 -5.8329 -5.8329 -5.8328 -5.8328 1.0082 1.0082 1.6831 1.6831 1.8282 1.8282 1.8282 1.8282 1.8594 1.8594 2.6987 2.6987 2.6987 2.6987 4.0148 4.0148 4.0148 4.0148 4.0209 4.0209 4.0209 4.0209 4.0281 4.0281 4.1792 4.1792 4.2289 4.2289 4.2289 4.2289 4.3059 4.3059 4.4610 4.4610 4.4611 4.4611 4.6941 4.6941 4.8892 4.8892 4.8892 4.8892 5.5316 5.5316 5.9532 5.9532 5.9532 5.9532 6.8676 6.8676 7.1538 7.1538 7.1538 7.1538 7.9595 7.9595 7.9596 7.9597 7.9743 7.9743 8.7174 8.7174 8.7180 8.7184 8.7194 8.7223 8.7658 8.7662 8.7841 8.7841 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3062 ( 17742 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6082 -43.6082 -43.6051 -43.6051 -43.6046 -43.6046 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5658 -22.5658 -22.5616 -22.5616 -22.5602 -22.5602 -22.5435 -22.5435 -22.0840 -22.0840 -22.0741 -22.0741 -22.0564 -22.0564 -22.0518 -22.0518 -22.0347 -22.0347 -22.0314 -22.0314 -22.0239 -22.0239 -22.0214 -22.0214 -6.7277 -6.7277 -6.0597 -6.0597 -5.9133 -5.9133 -5.8654 -5.8654 -5.8639 -5.8639 -5.8287 -5.8287 -5.8094 -5.8094 -5.8080 -5.8080 1.2717 1.2717 1.8026 1.8026 2.0248 2.0248 2.0449 2.0449 2.1985 2.1985 2.7477 2.7477 2.7604 2.7604 3.5914 3.5914 3.7244 3.7244 3.7513 3.7513 3.8020 3.8020 4.0665 4.0665 4.1096 4.1096 4.1728 4.1728 4.2047 4.2047 4.2201 4.2201 4.2806 4.2806 4.3289 4.3289 4.6536 4.6536 4.8047 4.8047 4.8643 4.8643 5.0135 5.0135 5.5686 5.5686 5.7865 5.7865 7.2414 7.2414 7.4503 7.4503 7.4552 7.4552 8.0393 8.0393 8.0671 8.0671 8.0757 8.0757 8.5280 8.5280 8.5919 8.5919 8.5970 8.5970 8.7142 8.7142 8.7488 8.7488 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 17724 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6076 -43.6076 -43.6057 -43.6057 -43.6046 -43.6046 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5649 -22.5649 -22.5614 -22.5614 -22.5573 -22.5573 -22.5466 -22.5466 -22.0827 -22.0827 -22.0651 -22.0651 -22.0643 -22.0643 -22.0489 -22.0489 -22.0378 -22.0378 -22.0310 -22.0310 -22.0273 -22.0273 -22.0215 -22.0215 -6.5191 -6.5191 -6.3010 -6.3010 -5.9063 -5.9063 -5.8784 -5.8784 -5.8764 -5.8764 -5.8516 -5.8516 -5.7995 -5.7995 -5.7975 -5.7975 1.7031 1.7031 1.8716 1.8716 2.3687 2.3687 2.3726 2.3726 2.6944 2.6944 2.7364 2.7364 2.7628 2.7628 3.3716 3.3716 3.4034 3.4034 3.4623 3.4623 3.5436 3.5436 3.6433 3.6433 3.9356 3.9356 3.9360 3.9360 4.1006 4.1006 4.1205 4.1205 4.1868 4.1868 4.2071 4.2071 4.3034 4.3034 4.7640 4.7640 4.9097 4.9097 5.1364 5.1364 5.3666 5.3666 5.5847 5.5847 7.6999 7.6999 7.7015 7.7015 7.7052 7.7052 7.9338 7.9338 8.2839 8.2839 8.2922 8.2922 8.3084 8.3084 8.3341 8.3341 8.3448 8.3448 8.7093 8.7093 8.7408 8.7408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 17742 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6082 -43.6082 -43.6050 -43.6050 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5659 -22.5659 -22.5616 -22.5616 -22.5601 -22.5601 -22.5435 -22.5435 -22.0841 -22.0841 -22.0741 -22.0741 -22.0563 -22.0563 -22.0518 -22.0518 -22.0347 -22.0347 -22.0314 -22.0314 -22.0239 -22.0239 -22.0215 -22.0215 -6.7277 -6.7277 -6.0597 -6.0597 -5.9133 -5.9133 -5.8654 -5.8654 -5.8639 -5.8639 -5.8288 -5.8288 -5.8094 -5.8094 -5.8080 -5.8080 1.2717 1.2717 1.8026 1.8026 2.0248 2.0248 2.0449 2.0449 2.1985 2.1985 2.7477 2.7477 2.7604 2.7604 3.5914 3.5914 3.7244 3.7244 3.7514 3.7514 3.8020 3.8020 4.0665 4.0665 4.1095 4.1095 4.1728 4.1728 4.2047 4.2047 4.2201 4.2201 4.2806 4.2806 4.3289 4.3289 4.6536 4.6536 4.8047 4.8047 4.8643 4.8643 5.0135 5.0135 5.5686 5.5686 5.7865 5.7865 7.2414 7.2414 7.4503 7.4503 7.4552 7.4552 8.0393 8.0393 8.0671 8.0671 8.0757 8.0757 8.5280 8.5280 8.5919 8.5919 8.5970 8.5970 8.7142 8.7142 8.7488 8.7488 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 17742 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6080 -43.6080 -43.6052 -43.6052 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5653 -22.5653 -22.5620 -22.5620 -22.5592 -22.5592 -22.5443 -22.5443 -22.0825 -22.0825 -22.0747 -22.0747 -22.0540 -22.0540 -22.0537 -22.0537 -22.0341 -22.0341 -22.0331 -22.0331 -22.0232 -22.0232 -22.0229 -22.0229 -6.6918 -6.6918 -6.0230 -6.0230 -5.9420 -5.9420 -5.8952 -5.8952 -5.8950 -5.8950 -5.8876 -5.8876 -5.7804 -5.7804 -5.7800 -5.7800 1.3667 1.3667 1.8619 1.8619 2.1185 2.1185 2.1686 2.1686 2.1975 2.1975 2.7623 2.7623 2.8617 2.8617 3.3962 3.3962 3.7321 3.7321 3.7660 3.7660 3.8640 3.8640 3.9278 3.9278 3.9607 3.9607 4.0425 4.0425 4.0873 4.0873 4.3302 4.3302 4.3790 4.3790 4.4280 4.4280 4.4523 4.4523 4.7652 4.7652 4.8420 4.8420 4.8976 4.8976 5.4145 5.4145 5.6089 5.6089 7.1875 7.1875 7.6275 7.6275 7.6545 7.6545 7.8372 7.8372 8.2271 8.2271 8.2557 8.2557 8.5709 8.5709 8.6138 8.6138 8.6364 8.6364 8.6426 8.6426 8.7703 8.7703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 17768 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6073 -43.6073 -43.6060 -43.6060 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5643 -22.5643 -22.5620 -22.5620 -22.5558 -22.5558 -22.5481 -22.5481 -22.0806 -22.0806 -22.0694 -22.0694 -22.0601 -22.0601 -22.0498 -22.0498 -22.0376 -22.0376 -22.0317 -22.0317 -22.0274 -22.0274 -22.0226 -22.0226 -6.4836 -6.4836 -6.2168 -6.2168 -6.0450 -6.0450 -5.9409 -5.9409 -5.9056 -5.9056 -5.8050 -5.8050 -5.7797 -5.7797 -5.7719 -5.7719 1.8161 1.8161 2.0588 2.0588 2.3386 2.3386 2.5255 2.5255 2.6473 2.6473 2.8630 2.8630 2.9215 2.9215 2.9951 2.9951 3.3519 3.3519 3.4124 3.4124 3.5910 3.5910 3.7915 3.7915 3.8243 3.8243 3.9856 3.9856 4.0212 4.0212 4.1243 4.1243 4.2043 4.2043 4.2443 4.2443 4.3138 4.3138 4.6469 4.6469 4.7954 4.7954 4.9724 4.9724 5.0470 5.0470 5.3576 5.3576 7.5637 7.5637 7.8373 7.8373 7.9467 7.9467 8.0541 8.0541 8.2220 8.2220 8.3219 8.3219 8.4388 8.4388 8.4733 8.4733 8.6323 8.6323 8.6897 8.6897 8.7636 8.7636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 17744 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6076 -43.6076 -43.6057 -43.6057 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5647 -22.5647 -22.5617 -22.5617 -22.5573 -22.5573 -22.5465 -22.5465 -22.0819 -22.0819 -22.0699 -22.0699 -22.0599 -22.0599 -22.0498 -22.0498 -22.0373 -22.0373 -22.0309 -22.0309 -22.0270 -22.0270 -22.0221 -22.0221 -6.5657 -6.5657 -6.1447 -6.1447 -6.0537 -6.0537 -5.9112 -5.9112 -5.8820 -5.8820 -5.8080 -5.8080 -5.7936 -5.7936 -5.7714 -5.7714 1.6408 1.6408 1.9620 1.9620 2.2732 2.2732 2.4783 2.4783 2.5267 2.5267 2.7966 2.7966 2.8398 2.8398 2.9815 2.9815 3.4279 3.4279 3.5459 3.5459 3.8116 3.8116 3.9053 3.9053 3.9639 3.9639 4.0193 4.0193 4.0488 4.0488 4.1546 4.1546 4.1613 4.1613 4.2385 4.2385 4.4787 4.4787 4.6049 4.6049 4.8638 4.8638 4.9662 4.9662 5.1009 5.1009 5.5095 5.5095 7.6403 7.6403 7.6997 7.6997 7.8148 7.8148 8.0609 8.0609 8.1167 8.1167 8.2254 8.2254 8.3321 8.3321 8.5805 8.5805 8.6689 8.6689 8.7008 8.7008 8.7107 8.7107 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 17724 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6076 -43.6076 -43.6056 -43.6056 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5650 -22.5650 -22.5615 -22.5615 -22.5571 -22.5571 -22.5466 -22.5466 -22.0827 -22.0827 -22.0652 -22.0652 -22.0642 -22.0642 -22.0490 -22.0490 -22.0378 -22.0378 -22.0309 -22.0309 -22.0273 -22.0273 -22.0216 -22.0216 -6.5191 -6.5191 -6.3010 -6.3010 -5.9063 -5.9063 -5.8784 -5.8784 -5.8764 -5.8764 -5.8516 -5.8516 -5.7995 -5.7995 -5.7975 -5.7975 1.7031 1.7031 1.8716 1.8716 2.3687 2.3687 2.3726 2.3726 2.6944 2.6944 2.7364 2.7364 2.7628 2.7628 3.3716 3.3716 3.4034 3.4034 3.4623 3.4623 3.5436 3.5436 3.6433 3.6433 3.9357 3.9357 3.9360 3.9360 4.1006 4.1006 4.1205 4.1205 4.1868 4.1868 4.2071 4.2071 4.3034 4.3034 4.7640 4.7640 4.9097 4.9097 5.1364 5.1364 5.3666 5.3666 5.5847 5.5847 7.6999 7.6999 7.7015 7.7015 7.7052 7.7052 7.9339 7.9339 8.2839 8.2839 8.2922 8.2922 8.3084 8.3084 8.3342 8.3342 8.3449 8.3449 8.7093 8.7093 8.7408 8.7408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 17768 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6073 -43.6073 -43.6059 -43.6059 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5643 -22.5643 -22.5620 -22.5620 -22.5557 -22.5557 -22.5481 -22.5481 -22.0806 -22.0806 -22.0694 -22.0694 -22.0601 -22.0601 -22.0498 -22.0498 -22.0376 -22.0376 -22.0317 -22.0317 -22.0274 -22.0274 -22.0226 -22.0226 -6.4836 -6.4836 -6.2168 -6.2168 -6.0450 -6.0450 -5.9409 -5.9409 -5.9056 -5.9056 -5.8050 -5.8050 -5.7797 -5.7797 -5.7719 -5.7719 1.8161 1.8161 2.0588 2.0588 2.3386 2.3386 2.5255 2.5255 2.6473 2.6473 2.8630 2.8630 2.9215 2.9215 2.9951 2.9951 3.3519 3.3519 3.4124 3.4124 3.5910 3.5910 3.7915 3.7915 3.8243 3.8243 3.9856 3.9856 4.0212 4.0212 4.1243 4.1243 4.2043 4.2043 4.2443 4.2443 4.3138 4.3138 4.6469 4.6469 4.7954 4.7954 4.9724 4.9724 5.0470 5.0470 5.3576 5.3576 7.5637 7.5637 7.8373 7.8373 7.9467 7.9467 8.0541 8.0541 8.2221 8.2221 8.3219 8.3219 8.4389 8.4389 8.4733 8.4733 8.6323 8.6323 8.6897 8.6897 8.7635 8.7635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 17726 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6067 -43.6067 -43.6066 -43.6066 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5630 -22.5630 -22.5629 -22.5629 -22.5519 -22.5519 -22.5519 -22.5519 -22.0753 -22.0753 -22.0753 -22.0753 -22.0539 -22.0539 -22.0538 -22.0538 -22.0357 -22.0357 -22.0357 -22.0357 -22.0248 -22.0248 -22.0248 -22.0248 -6.3387 -6.3387 -6.3386 -6.3386 -5.9660 -5.9660 -5.9660 -5.9660 -5.9255 -5.9255 -5.9255 -5.9255 -5.7537 -5.7537 -5.7537 -5.7537 2.0770 2.0770 2.0770 2.0770 2.4830 2.4830 2.4830 2.4830 2.7350 2.7350 2.7350 2.7350 3.2908 3.2908 3.2908 3.2908 3.4137 3.4137 3.4137 3.4137 3.5569 3.5569 3.5569 3.5569 3.5788 3.5788 3.5788 3.5788 3.8113 3.8113 3.8113 3.8113 4.3484 4.3484 4.3485 4.3485 4.4390 4.4390 4.4390 4.4390 4.7940 4.7940 4.7940 4.7940 5.1981 5.1981 5.1981 5.1981 7.5015 7.5015 7.5015 7.5015 8.2927 8.2927 8.2928 8.2928 8.4300 8.4300 8.4301 8.4301 8.4973 8.4973 8.4973 8.4973 8.6482 8.6482 8.6482 8.6482 8.8551 8.8552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 17768 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6073 -43.6073 -43.6059 -43.6059 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5643 -22.5643 -22.5620 -22.5620 -22.5557 -22.5557 -22.5481 -22.5481 -22.0806 -22.0806 -22.0694 -22.0694 -22.0601 -22.0601 -22.0498 -22.0498 -22.0376 -22.0376 -22.0317 -22.0317 -22.0274 -22.0274 -22.0226 -22.0226 -6.4836 -6.4836 -6.2168 -6.2168 -6.0450 -6.0450 -5.9409 -5.9409 -5.9056 -5.9056 -5.8050 -5.8050 -5.7798 -5.7798 -5.7719 -5.7719 1.8161 1.8161 2.0588 2.0588 2.3386 2.3386 2.5255 2.5255 2.6473 2.6473 2.8630 2.8630 2.9215 2.9215 2.9951 2.9951 3.3519 3.3519 3.4124 3.4124 3.5910 3.5910 3.7915 3.7915 3.8243 3.8243 3.9856 3.9856 4.0212 4.0212 4.1243 4.1243 4.2043 4.2043 4.2443 4.2443 4.3138 4.3138 4.6469 4.6469 4.7954 4.7954 4.9724 4.9724 5.0470 5.0470 5.3576 5.3576 7.5636 7.5636 7.8373 7.8373 7.9467 7.9467 8.0541 8.0541 8.2221 8.2221 8.3219 8.3219 8.4388 8.4388 8.4733 8.4733 8.6323 8.6323 8.6897 8.6897 8.7636 8.7636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 17744 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6076 -43.6076 -43.6056 -43.6056 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5647 -22.5647 -22.5618 -22.5618 -22.5572 -22.5572 -22.5465 -22.5465 -22.0819 -22.0819 -22.0698 -22.0698 -22.0599 -22.0599 -22.0498 -22.0498 -22.0373 -22.0373 -22.0309 -22.0309 -22.0270 -22.0270 -22.0221 -22.0221 -6.5657 -6.5657 -6.1447 -6.1447 -6.0537 -6.0537 -5.9112 -5.9112 -5.8820 -5.8820 -5.8080 -5.8080 -5.7936 -5.7936 -5.7714 -5.7714 1.6408 1.6408 1.9620 1.9620 2.2732 2.2732 2.4783 2.4783 2.5267 2.5267 2.7966 2.7966 2.8398 2.8398 2.9815 2.9815 3.4279 3.4279 3.5459 3.5459 3.8116 3.8116 3.9053 3.9053 3.9639 3.9639 4.0193 4.0193 4.0488 4.0488 4.1546 4.1546 4.1613 4.1613 4.2385 4.2385 4.4787 4.4787 4.6049 4.6049 4.8638 4.8638 4.9662 4.9662 5.1009 5.1009 5.5095 5.5095 7.6403 7.6403 7.6996 7.6996 7.8148 7.8148 8.0609 8.0609 8.1168 8.1168 8.2255 8.2255 8.3321 8.3321 8.5805 8.5805 8.6689 8.6689 8.7008 8.7008 8.7106 8.7106 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 17776 PWs) bands (ev): -69.5094 -69.5094 -69.5094 -69.5094 -43.6067 -43.6067 -43.6066 -43.6066 -43.6047 -43.6047 -43.6046 -43.6046 -36.4523 -36.4523 -36.4523 -36.4523 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -36.1644 -22.5637 -22.5637 -22.5622 -22.5622 -22.5525 -22.5525 -22.5514 -22.5514 -22.0795 -22.0795 -22.0675 -22.0675 -22.0622 -22.0622 -22.0492 -22.0492 -22.0383 -22.0383 -22.0301 -22.0301 -22.0298 -22.0298 -22.0230 -22.0230 -6.3078 -6.3078 -6.3067 -6.3067 -6.0865 -6.0865 -6.0854 -6.0854 -5.8090 -5.8090 -5.8075 -5.8075 -5.7826 -5.7826 -5.7811 -5.7811 2.2250 2.2250 2.2559 2.2559 2.2596 2.2596 2.2870 2.2870 2.9092 2.9092 2.9231 2.9231 3.0569 3.0569 3.1487 3.1487 3.2215 3.2215 3.2282 3.2282 3.3329 3.3329 3.4272 3.4272 3.8586 3.8586 3.9578 3.9578 4.0571 4.0571 4.0735 4.0735 4.2988 4.2988 4.3523 4.3523 4.3860 4.3860 4.3973 4.3973 4.7828 4.7828 4.8113 4.8113 5.0258 5.0258 5.0572 5.0572 7.8945 7.8945 7.9073 7.9073 7.9306 7.9306 7.9332 7.9332 8.3768 8.3768 8.3776 8.3776 8.4761 8.4761 8.4854 8.4854 8.7682 8.7683 8.7746 8.7746 8.7774 8.7774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4318 ev ! total energy = -813.19598826 Ry Harris-Foulkes estimate = -813.19598827 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -435.39130501 Ry hartree contribution = 240.89807495 Ry xc contribution = -157.20061899 Ry ewald contribution = -461.50213921 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file MgxScSe2x2.save init_run : 8.42s CPU 8.62s WALL ( 1 calls) electrons : 347.92s CPU 350.98s WALL ( 1 calls) Called by init_run: wfcinit : 7.45s CPU 7.55s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 302.83s CPU 304.43s WALL ( 15 calls) sum_band : 42.72s CPU 43.59s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.34s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.30s CPU 0.30s WALL ( 15 calls) newd : 1.51s CPU 2.11s WALL ( 15 calls) mix_rho : 0.35s CPU 0.34s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.27s WALL ( 403 calls) cegterg : 299.41s CPU 300.91s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.23s WALL ( 195 calls) addusdens : 0.99s CPU 1.62s WALL ( 15 calls) Called by *egterg: h_psi : 213.20s CPU 214.53s WALL ( 1009 calls) s_psi : 4.90s CPU 4.84s WALL ( 1009 calls) g_psi : 0.12s CPU 0.13s WALL ( 801 calls) cdiaghg : 67.01s CPU 67.29s WALL ( 983 calls) cegterg:over : 8.37s CPU 8.40s WALL ( 801 calls) cegterg:upda : 5.71s CPU 5.64s WALL ( 801 calls) cegterg:last : 2.15s CPU 2.13s WALL ( 195 calls) cdiaghg:chol : 2.48s CPU 2.52s WALL ( 983 calls) cdiaghg:inve : 2.05s CPU 2.08s WALL ( 983 calls) cdiaghg:para : 6.18s CPU 6.28s WALL ( 1966 calls) Called by h_psi: h_psi:vloc : 201.44s CPU 202.70s WALL ( 1009 calls) h_psi:vnl : 11.53s CPU 11.59s WALL ( 1009 calls) add_vuspsi : 5.05s CPU 5.12s WALL ( 1009 calls) General routines calbec : 8.91s CPU 8.96s WALL ( 1204 calls) fft : 1.08s CPU 1.05s WALL ( 459 calls) ffts : 0.16s CPU 0.14s WALL ( 120 calls) fftw : 231.35s CPU 232.92s WALL ( 326416 calls) interpolate : 0.36s CPU 0.35s WALL ( 120 calls) Parallel routines fft_scatter : 164.67s CPU 165.73s WALL ( 326995 calls) PWSCF : 6m13.40s CPU 6m18.35s WALL This run was terminated on: 7:33:51 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=