Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:27:21 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 77 45 12 3826 1707 249 Max 78 46 13 3831 1737 253 Sum 5599 3283 913 275665 123717 18053 bravais-lattice index = 14 lattice parameter (alat) = 14.2002 a.u. unit-cell volume = 2024.7367 (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)= 14.200202 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 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: 275665 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 123717 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 442, 134) NL pseudopotentials 1.47 Mb ( 221, 436) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3827) G-vector shells 0.01 Mb ( 1172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.61 Mb ( 442, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.78 Mb ( 436, 2, 134) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 111.98764, renormalised to 112.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 72.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 3.3 total cpu time spent up to now is 25.1 secs total energy = -813.91573386 Ry Harris-Foulkes estimate = -814.58564346 Ry estimated scf accuracy < 1.01695728 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-04, avg # of iterations = 5.0 total cpu time spent up to now is 38.6 secs total energy = -814.09055844 Ry Harris-Foulkes estimate = -814.52126001 Ry estimated scf accuracy < 0.83792155 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 4.7 total cpu time spent up to now is 49.7 secs total energy = -814.28491176 Ry Harris-Foulkes estimate = -814.33563420 Ry estimated scf accuracy < 0.11864377 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 5.2 total cpu time spent up to now is 61.7 secs total energy = -814.31044530 Ry Harris-Foulkes estimate = -814.31456134 Ry estimated scf accuracy < 0.01101154 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-06, avg # of iterations = 5.6 total cpu time spent up to now is 74.5 secs total energy = -814.31389135 Ry Harris-Foulkes estimate = -814.31392399 Ry estimated scf accuracy < 0.00039472 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 7.3 total cpu time spent up to now is 90.0 secs total energy = -814.31397013 Ry Harris-Foulkes estimate = -814.31407476 Ry estimated scf accuracy < 0.00024983 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.8 total cpu time spent up to now is 98.0 secs total energy = -814.31398080 Ry Harris-Foulkes estimate = -814.31399266 Ry estimated scf accuracy < 0.00003967 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 6.2 total cpu time spent up to now is 111.5 secs total energy = -814.31401662 Ry Harris-Foulkes estimate = -814.31402101 Ry estimated scf accuracy < 0.00002180 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.2 total cpu time spent up to now is 119.1 secs total energy = -814.31401447 Ry Harris-Foulkes estimate = -814.31401723 Ry estimated scf accuracy < 0.00001065 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 129.3 secs total energy = -814.31401624 Ry Harris-Foulkes estimate = -814.31401640 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 5.3 total cpu time spent up to now is 144.2 secs total energy = -814.31401644 Ry Harris-Foulkes estimate = -814.31401648 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.2 total cpu time spent up to now is 151.8 secs total energy = -814.31401643 Ry Harris-Foulkes estimate = -814.31401644 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 4.4 total cpu time spent up to now is 163.5 secs total energy = -814.31401645 Ry Harris-Foulkes estimate = -814.31401645 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 171.1 secs total energy = -814.31401645 Ry Harris-Foulkes estimate = -814.31401645 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 4.2 total cpu time spent up to now is 182.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15473 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0737 -43.0737 -43.0663 -43.0663 -43.0663 -43.0663 -43.0662 -43.0662 -35.8981 -35.8981 -35.8980 -35.8980 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0448 -22.0448 -22.0351 -22.0351 -22.0351 -22.0351 -22.0020 -22.0020 -21.5680 -21.5680 -21.5519 -21.5519 -21.5302 -21.5302 -21.5302 -21.5302 -21.4923 -21.4923 -21.4923 -21.4923 -21.4872 -21.4872 -21.4872 -21.4872 -6.4625 -6.4625 -5.4307 -5.4307 -5.3423 -5.3423 -5.3420 -5.3420 -5.3420 -5.3420 -5.2740 -5.2740 -5.2740 -5.2740 -5.2737 -5.2737 1.1453 1.1453 1.9298 1.9298 1.9685 1.9685 1.9685 1.9685 1.9744 1.9744 2.8767 2.8767 2.8767 2.8767 3.9997 3.9997 3.9997 3.9997 4.1862 4.1862 4.2061 4.2061 4.2061 4.2061 4.2284 4.2284 4.2284 4.2284 4.2448 4.2448 4.3770 4.3770 4.4086 4.4086 4.4086 4.4086 4.8893 4.8893 4.9372 4.9372 4.9372 4.9372 5.7416 5.7416 5.8367 5.8367 5.8367 5.8367 7.3725 7.3725 7.5331 7.5331 7.5331 7.5331 8.4954 8.4954 8.4955 8.4955 8.5086 8.5086 9.4124 9.4124 9.4124 9.4124 9.4139 9.4139 9.4605 9.4605 9.4776 9.4776 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 ( 15529 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0729 -43.0729 -43.0670 -43.0670 -43.0663 -43.0663 -43.0663 -43.0663 -35.8981 -35.8981 -35.8981 -35.8981 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0423 -22.0423 -22.0349 -22.0349 -22.0324 -22.0324 -22.0055 -22.0055 -21.5648 -21.5648 -21.5484 -21.5484 -21.5307 -21.5307 -21.5250 -21.5250 -21.4997 -21.4997 -21.4956 -21.4956 -21.4895 -21.4895 -21.4885 -21.4885 -6.3365 -6.3365 -5.5455 -5.5455 -5.3977 -5.3977 -5.3559 -5.3559 -5.3541 -5.3541 -5.2932 -5.2932 -5.2648 -5.2648 -5.2630 -5.2630 1.4197 1.4197 2.0302 2.0302 2.1742 2.1742 2.1783 2.1783 2.3513 2.3513 2.9107 2.9107 2.9130 2.9130 3.7525 3.7525 3.7778 3.7778 3.7800 3.7800 3.9483 3.9483 4.1395 4.1395 4.1429 4.1429 4.2668 4.2668 4.2730 4.2730 4.2809 4.2809 4.2967 4.2967 4.3075 4.3075 4.8017 4.8017 4.8385 4.8385 5.0066 5.0066 5.0910 5.0910 5.6507 5.6507 5.7078 5.7078 7.7396 7.7396 7.8568 7.8568 7.8586 7.8586 8.5781 8.5781 8.6026 8.6026 8.6113 8.6113 9.2049 9.2049 9.2381 9.2382 9.2415 9.2417 9.4372 9.4375 9.4500 9.4506 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 ( 15406 PWs) bands (ev): -68.9548 -68.9548 -68.9547 -68.9547 -43.0718 -43.0718 -43.0681 -43.0681 -43.0663 -43.0663 -43.0663 -43.0663 -35.8980 -35.8980 -35.8980 -35.8980 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0405 -22.0405 -22.0345 -22.0345 -22.0271 -22.0271 -22.0105 -22.0105 -21.5627 -21.5627 -21.5383 -21.5383 -21.5332 -21.5332 -21.5161 -21.5161 -21.5107 -21.5107 -21.5040 -21.5040 -21.4901 -21.4901 -21.4888 -21.4888 -6.1015 -6.1015 -5.8246 -5.8246 -5.4052 -5.4052 -5.3669 -5.3669 -5.3641 -5.3641 -5.3029 -5.3029 -5.2576 -5.2576 -5.2547 -5.2547 1.8556 1.8556 2.0963 2.0963 2.5324 2.5324 2.5328 2.5328 2.8592 2.8592 2.8652 2.8652 2.8748 2.8748 3.4805 3.4805 3.4926 3.4926 3.5821 3.5821 3.7264 3.7264 3.7756 3.7756 4.0230 4.0230 4.0242 4.0242 4.1292 4.1292 4.1352 4.1352 4.1875 4.1875 4.3335 4.3335 4.3498 4.3498 4.8901 4.8901 4.9263 4.9263 5.2236 5.2236 5.4905 5.4905 5.5444 5.5444 8.1630 8.1630 8.1661 8.1661 8.2127 8.2127 8.4927 8.4927 8.8576 8.8576 8.8585 8.8585 8.8874 8.8874 8.8959 8.8959 8.9357 8.9357 9.4248 9.4273 9.4381 9.4392 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 ( 15529 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0729 -43.0729 -43.0670 -43.0670 -43.0663 -43.0663 -43.0662 -43.0662 -35.8981 -35.8981 -35.8981 -35.8981 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0423 -22.0423 -22.0349 -22.0349 -22.0324 -22.0324 -22.0055 -22.0055 -21.5648 -21.5648 -21.5484 -21.5484 -21.5307 -21.5307 -21.5250 -21.5250 -21.4997 -21.4997 -21.4956 -21.4956 -21.4895 -21.4895 -21.4885 -21.4885 -6.3365 -6.3365 -5.5455 -5.5455 -5.3977 -5.3977 -5.3559 -5.3559 -5.3541 -5.3541 -5.2932 -5.2932 -5.2647 -5.2647 -5.2630 -5.2630 1.4197 1.4197 2.0302 2.0302 2.1742 2.1742 2.1783 2.1783 2.3513 2.3513 2.9107 2.9107 2.9130 2.9130 3.7525 3.7525 3.7778 3.7778 3.7800 3.7800 3.9483 3.9483 4.1395 4.1395 4.1429 4.1429 4.2668 4.2668 4.2730 4.2730 4.2809 4.2809 4.2967 4.2967 4.3075 4.3075 4.8017 4.8017 4.8385 4.8385 5.0066 5.0066 5.0910 5.0910 5.6507 5.6507 5.7077 5.7077 7.7395 7.7395 7.8568 7.8568 7.8586 7.8586 8.5781 8.5781 8.6026 8.6026 8.6113 8.6113 9.2049 9.2049 9.2381 9.2384 9.2415 9.2417 9.4358 9.4374 9.4484 9.4509 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 ( 15545 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0726 -43.0726 -43.0674 -43.0674 -43.0663 -43.0663 -43.0663 -43.0663 -35.8981 -35.8981 -35.8981 -35.8981 -35.6102 -35.6102 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -22.0412 -22.0412 -22.0353 -22.0353 -22.0311 -22.0311 -22.0068 -22.0068 -21.5624 -21.5624 -21.5495 -21.5495 -21.5270 -21.5270 -21.5263 -21.5263 -21.5003 -21.5003 -21.4964 -21.4964 -21.4915 -21.4915 -21.4897 -21.4897 -6.2951 -6.2951 -5.5134 -5.5134 -5.4362 -5.4362 -5.3722 -5.3722 -5.3719 -5.3719 -5.3446 -5.3446 -5.2506 -5.2506 -5.2501 -5.2501 1.5162 1.5162 2.0644 2.0644 2.2934 2.2934 2.3234 2.3234 2.3288 2.3288 2.8977 2.8977 3.0400 3.0400 3.4938 3.4938 3.8377 3.8377 3.8421 3.8421 3.9610 3.9610 3.9966 3.9966 4.0672 4.0672 4.1230 4.1230 4.1462 4.1462 4.3861 4.3861 4.4138 4.4138 4.4142 4.4142 4.5326 4.5326 4.8981 4.8981 4.9294 4.9294 5.0229 5.0229 5.5024 5.5024 5.5546 5.5546 7.6398 7.6398 8.0755 8.0755 8.0800 8.0800 8.3556 8.3556 8.7740 8.7740 8.7867 8.7867 9.2243 9.2243 9.2697 9.2697 9.2909 9.2909 9.2976 9.2976 9.4524 9.4533 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 ( 15500 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0713 -43.0713 -43.0686 -43.0686 -43.0663 -43.0663 -43.0663 -43.0663 -35.8981 -35.8981 -35.8980 -35.8980 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0391 -22.0391 -22.0352 -22.0352 -22.0250 -22.0250 -22.0129 -22.0129 -21.5597 -21.5597 -21.5424 -21.5424 -21.5295 -21.5295 -21.5154 -21.5154 -21.5120 -21.5120 -21.5014 -21.5014 -21.4951 -21.4951 -21.4900 -21.4900 -6.0575 -6.0575 -5.7392 -5.7392 -5.5426 -5.5426 -5.4254 -5.4254 -5.3853 -5.3853 -5.2685 -5.2685 -5.2433 -5.2433 -5.2394 -5.2394 1.9727 1.9727 2.2583 2.2583 2.4882 2.4882 2.6889 2.6889 2.7958 2.7958 3.0369 3.0369 3.0526 3.0526 3.1088 3.1088 3.4866 3.4866 3.4944 3.4944 3.7088 3.7088 3.9033 3.9033 3.9328 3.9328 4.0846 4.0846 4.1442 4.1442 4.2126 4.2126 4.2244 4.2244 4.2583 4.2583 4.3787 4.3787 4.7167 4.7167 4.9092 4.9092 5.0482 5.0482 5.1281 5.1281 5.3885 5.3885 8.0349 8.0349 8.3514 8.3514 8.4294 8.4294 8.5418 8.5418 8.8011 8.8011 8.8970 8.8970 9.0080 9.0080 9.0449 9.0449 9.2856 9.2856 9.3535 9.3535 9.4129 9.4129 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 ( 15497 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0718 -43.0718 -43.0681 -43.0681 -43.0663 -43.0663 -43.0663 -43.0663 -35.8981 -35.8981 -35.8980 -35.8980 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0400 -22.0400 -22.0349 -22.0349 -22.0277 -22.0277 -22.0104 -22.0104 -21.5615 -21.5615 -21.5424 -21.5424 -21.5316 -21.5316 -21.5179 -21.5179 -21.5094 -21.5094 -21.4975 -21.4975 -21.4949 -21.4949 -21.4893 -21.4893 -6.1509 -6.1509 -5.6540 -5.6540 -5.5444 -5.5444 -5.4087 -5.4087 -5.3714 -5.3714 -5.2578 -5.2578 -5.2499 -5.2499 -5.2411 -5.2411 1.7992 1.7992 2.1652 2.1652 2.4268 2.4268 2.6502 2.6502 2.6761 2.6761 2.9290 2.9290 3.0235 3.0235 3.0748 3.0748 3.5621 3.5621 3.5885 3.5885 3.9025 3.9025 4.0503 4.0503 4.0941 4.0941 4.1080 4.1080 4.1476 4.1476 4.1598 4.1598 4.1629 4.1629 4.3069 4.3069 4.5347 4.5347 4.7352 4.7352 4.9495 4.9495 5.0488 5.0488 5.1779 5.1779 5.5236 5.5236 8.1401 8.1401 8.1623 8.1623 8.2459 8.2459 8.6122 8.6122 8.6579 8.6579 8.8109 8.8109 8.8541 8.8541 9.2196 9.2196 9.3353 9.3353 9.3482 9.3482 9.3730 9.3730 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 ( 15406 PWs) bands (ev): -68.9548 -68.9548 -68.9547 -68.9547 -43.0718 -43.0718 -43.0681 -43.0681 -43.0663 -43.0663 -43.0662 -43.0662 -35.8980 -35.8980 -35.8980 -35.8980 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0405 -22.0405 -22.0345 -22.0345 -22.0272 -22.0272 -22.0105 -22.0105 -21.5627 -21.5627 -21.5383 -21.5383 -21.5333 -21.5333 -21.5161 -21.5161 -21.5107 -21.5107 -21.5040 -21.5040 -21.4901 -21.4901 -21.4888 -21.4888 -6.1015 -6.1015 -5.8246 -5.8246 -5.4052 -5.4052 -5.3669 -5.3669 -5.3641 -5.3641 -5.3029 -5.3029 -5.2576 -5.2576 -5.2547 -5.2547 1.8556 1.8556 2.0963 2.0963 2.5324 2.5324 2.5328 2.5328 2.8592 2.8592 2.8651 2.8651 2.8748 2.8748 3.4805 3.4805 3.4926 3.4926 3.5820 3.5820 3.7264 3.7264 3.7756 3.7756 4.0230 4.0230 4.0242 4.0242 4.1292 4.1292 4.1352 4.1352 4.1875 4.1875 4.3335 4.3335 4.3498 4.3498 4.8901 4.8901 4.9264 4.9264 5.2236 5.2236 5.4905 5.4905 5.5443 5.5443 8.1630 8.1630 8.1661 8.1661 8.2127 8.2127 8.4926 8.4926 8.8576 8.8576 8.8585 8.8585 8.8874 8.8874 8.8959 8.8959 8.9358 8.9358 9.4262 9.4269 9.4369 9.4386 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 ( 15500 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0713 -43.0713 -43.0687 -43.0687 -43.0663 -43.0663 -43.0662 -43.0662 -35.8981 -35.8981 -35.8980 -35.8980 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0391 -22.0391 -22.0352 -22.0352 -22.0251 -22.0251 -22.0129 -22.0129 -21.5597 -21.5597 -21.5424 -21.5424 -21.5295 -21.5295 -21.5154 -21.5154 -21.5120 -21.5120 -21.5014 -21.5014 -21.4951 -21.4951 -21.4900 -21.4900 -6.0575 -6.0575 -5.7392 -5.7392 -5.5426 -5.5426 -5.4254 -5.4254 -5.3853 -5.3853 -5.2685 -5.2685 -5.2433 -5.2433 -5.2394 -5.2394 1.9727 1.9727 2.2583 2.2583 2.4882 2.4882 2.6889 2.6889 2.7958 2.7958 3.0369 3.0369 3.0526 3.0526 3.1088 3.1088 3.4866 3.4866 3.4944 3.4944 3.7088 3.7088 3.9033 3.9033 3.9328 3.9328 4.0846 4.0846 4.1442 4.1442 4.2126 4.2126 4.2244 4.2244 4.2583 4.2583 4.3787 4.3787 4.7167 4.7167 4.9092 4.9092 5.0482 5.0482 5.1281 5.1281 5.3885 5.3885 8.0349 8.0349 8.3514 8.3514 8.4294 8.4294 8.5418 8.5418 8.8011 8.8011 8.8970 8.8970 9.0080 9.0080 9.0449 9.0449 9.2856 9.2856 9.3535 9.3535 9.4129 9.4129 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 ( 15540 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0700 -43.0700 -43.0700 -43.0700 -43.0663 -43.0663 -43.0662 -43.0662 -35.8981 -35.8981 -35.8981 -35.8981 -35.6102 -35.6102 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -22.0369 -22.0369 -22.0369 -22.0369 -22.0190 -22.0190 -22.0190 -22.0190 -21.5517 -21.5517 -21.5517 -21.5517 -21.5182 -21.5182 -21.5182 -21.5182 -21.5106 -21.5106 -21.5106 -21.5106 -21.4928 -21.4928 -21.4928 -21.4928 -5.8902 -5.8902 -5.8902 -5.8902 -5.4446 -5.4446 -5.4446 -5.4446 -5.4014 -5.4014 -5.4014 -5.4014 -5.2265 -5.2265 -5.2265 -5.2265 2.2235 2.2235 2.2235 2.2235 2.6523 2.6523 2.6523 2.6523 2.8833 2.8833 2.8833 2.8833 3.4944 3.4944 3.4944 3.4944 3.5114 3.5114 3.5114 3.5114 3.6404 3.6404 3.6404 3.6404 3.6816 3.6816 3.6816 3.6816 3.9851 3.9851 3.9851 3.9851 4.3547 4.3547 4.3547 4.3547 4.4628 4.4628 4.4628 4.4628 4.8967 4.8967 4.8967 4.8967 5.2593 5.2593 5.2593 5.2593 7.9817 7.9817 7.9817 7.9817 8.8424 8.8424 8.8424 8.8424 9.0276 9.0276 9.0276 9.0276 9.0314 9.0314 9.0314 9.0314 9.2905 9.2905 9.2905 9.2905 9.4344 9.4344 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 ( 15500 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0713 -43.0713 -43.0687 -43.0687 -43.0663 -43.0663 -43.0662 -43.0662 -35.8981 -35.8981 -35.8980 -35.8980 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0391 -22.0391 -22.0352 -22.0352 -22.0251 -22.0251 -22.0129 -22.0129 -21.5597 -21.5597 -21.5424 -21.5424 -21.5295 -21.5295 -21.5154 -21.5154 -21.5120 -21.5120 -21.5014 -21.5014 -21.4951 -21.4951 -21.4899 -21.4899 -6.0575 -6.0575 -5.7392 -5.7392 -5.5426 -5.5426 -5.4254 -5.4254 -5.3853 -5.3853 -5.2685 -5.2685 -5.2433 -5.2433 -5.2394 -5.2394 1.9727 1.9727 2.2583 2.2583 2.4882 2.4882 2.6889 2.6889 2.7958 2.7958 3.0369 3.0369 3.0526 3.0526 3.1088 3.1088 3.4866 3.4866 3.4944 3.4944 3.7088 3.7088 3.9033 3.9033 3.9329 3.9329 4.0846 4.0846 4.1442 4.1442 4.2126 4.2126 4.2244 4.2244 4.2583 4.2583 4.3787 4.3787 4.7167 4.7167 4.9092 4.9092 5.0482 5.0482 5.1281 5.1281 5.3885 5.3885 8.0349 8.0349 8.3514 8.3514 8.4294 8.4294 8.5418 8.5418 8.8011 8.8011 8.8970 8.8970 9.0080 9.0080 9.0449 9.0449 9.2856 9.2856 9.3535 9.3535 9.4129 9.4129 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 ( 15497 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0718 -43.0718 -43.0681 -43.0681 -43.0663 -43.0663 -43.0662 -43.0662 -35.8981 -35.8981 -35.8980 -35.8980 -35.6102 -35.6102 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0400 -22.0400 -22.0349 -22.0349 -22.0277 -22.0277 -22.0104 -22.0104 -21.5615 -21.5615 -21.5424 -21.5424 -21.5316 -21.5316 -21.5179 -21.5179 -21.5094 -21.5094 -21.4975 -21.4975 -21.4949 -21.4949 -21.4893 -21.4893 -6.1509 -6.1509 -5.6540 -5.6540 -5.5444 -5.5444 -5.4088 -5.4088 -5.3713 -5.3713 -5.2578 -5.2578 -5.2499 -5.2499 -5.2411 -5.2411 1.7992 1.7992 2.1652 2.1652 2.4268 2.4268 2.6502 2.6502 2.6761 2.6761 2.9290 2.9290 3.0235 3.0235 3.0748 3.0748 3.5621 3.5621 3.5885 3.5885 3.9025 3.9025 4.0503 4.0503 4.0941 4.0941 4.1080 4.1080 4.1476 4.1476 4.1598 4.1598 4.1629 4.1629 4.3069 4.3069 4.5347 4.5347 4.7352 4.7352 4.9495 4.9495 5.0488 5.0488 5.1779 5.1779 5.5236 5.5236 8.1401 8.1401 8.1624 8.1624 8.2459 8.2459 8.6122 8.6122 8.6579 8.6579 8.8109 8.8109 8.8541 8.8541 9.2196 9.2196 9.3353 9.3353 9.3481 9.3481 9.3730 9.3730 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 ( 15448 PWs) bands (ev): -68.9548 -68.9548 -68.9548 -68.9548 -43.0700 -43.0700 -43.0700 -43.0700 -43.0663 -43.0663 -43.0662 -43.0662 -35.8980 -35.8980 -35.8980 -35.8980 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -35.6101 -22.0380 -22.0380 -22.0355 -22.0355 -22.0197 -22.0197 -22.0182 -22.0182 -21.5581 -21.5581 -21.5395 -21.5395 -21.5309 -21.5309 -21.5155 -21.5155 -21.5096 -21.5096 -21.5016 -21.5016 -21.5005 -21.5005 -21.4903 -21.4903 -5.8561 -5.8561 -5.8545 -5.8545 -5.5823 -5.5823 -5.5808 -5.5808 -5.2839 -5.2839 -5.2820 -5.2820 -5.2431 -5.2431 -5.2410 -5.2410 2.4066 2.4066 2.4126 2.4126 2.4241 2.4241 2.4309 2.4309 3.0649 3.0649 3.0663 3.0663 3.2292 3.2292 3.2502 3.2502 3.3406 3.3406 3.3456 3.3456 3.5236 3.5236 3.5395 3.5395 3.9747 3.9747 4.0013 4.0013 4.1072 4.1072 4.1083 4.1083 4.4161 4.4161 4.4345 4.4345 4.4541 4.4541 4.4683 4.4683 4.9068 4.9068 4.9137 4.9137 5.0856 5.0856 5.0882 5.0882 8.3930 8.3930 8.4002 8.4002 8.4387 8.4387 8.4435 8.4435 8.9221 8.9221 8.9223 8.9223 9.0897 9.0897 9.0972 9.0972 9.3773 9.3773 9.3775 9.3775 9.4224 9.4224 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 7.0521 ev ! total energy = -814.31401645 Ry Harris-Foulkes estimate = -814.31401645 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -422.83298627 Ry hartree contribution = 236.95505501 Ry xc contribution = -146.41940284 Ry ewald contribution = -482.01668235 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file MgxScS2x2.save init_run : 3.88s CPU 4.08s WALL ( 1 calls) electrons : 172.09s CPU 175.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.28s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 147.53s CPU 148.81s WALL ( 16 calls) sum_band : 21.24s CPU 22.31s WALL ( 16 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.24s CPU 0.23s WALL ( 16 calls) newd : 2.89s CPU 3.96s WALL ( 16 calls) mix_rho : 0.17s CPU 0.18s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.37s WALL ( 429 calls) cegterg : 140.04s CPU 141.21s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.07s CPU 3.06s WALL ( 208 calls) addusdens : 1.28s CPU 2.17s WALL ( 16 calls) Called by *egterg: h_psi : 84.44s CPU 85.47s WALL ( 1046 calls) s_psi : 8.98s CPU 9.07s WALL ( 1046 calls) g_psi : 0.14s CPU 0.14s WALL ( 825 calls) cdiaghg : 33.34s CPU 33.55s WALL ( 1020 calls) cegterg:over : 6.16s CPU 6.07s WALL ( 825 calls) cegterg:upda : 4.53s CPU 4.55s WALL ( 825 calls) cegterg:last : 1.63s CPU 1.61s WALL ( 208 calls) cdiaghg:chol : 1.57s CPU 1.67s WALL ( 1020 calls) cdiaghg:inve : 1.22s CPU 1.26s WALL ( 1020 calls) cdiaghg:para : 2.54s CPU 2.49s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 65.71s CPU 66.81s WALL ( 1046 calls) h_psi:vnl : 18.53s CPU 18.49s WALL ( 1046 calls) add_vuspsi : 9.49s CPU 9.43s WALL ( 1046 calls) General routines calbec : 12.12s CPU 12.16s WALL ( 1254 calls) fft : 0.67s CPU 0.67s WALL ( 490 calls) ffts : 0.05s CPU 0.05s WALL ( 128 calls) fftw : 72.95s CPU 74.21s WALL ( 359080 calls) interpolate : 0.22s CPU 0.21s WALL ( 128 calls) Parallel routines fft_scatter : 43.58s CPU 44.57s WALL ( 359698 calls) PWSCF : 3m 2.82s CPU 3m 8.68s WALL This run was terminated on: 7:30:30 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=