Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 9:12 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 75 38 10 3676 1312 193 Max 76 39 11 3682 1341 199 Sum 5437 2749 769 264859 95697 14067 bravais-lattice index = 14 lattice parameter (alat) = 14.0078 a.u. unit-cell volume = 1943.5391 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 51.0000 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)= 14.007784 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 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Sc 11.00 44.95590 Sc( 1.00) Zn 12.00 65.40900 Zn( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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: 264859 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 95697 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 342, 140) NL pseudopotentials 1.24 Mb ( 171, 476) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3681) G-vector shells 0.01 Mb ( 1131) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.92 Mb ( 342, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.03 Mb ( 476, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 115.98265, renormalised to 116.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 65.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 = 6.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -856.99353476 Ry Harris-Foulkes estimate = -857.53104451 Ry estimated scf accuracy < 0.82650287 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 5.0 total cpu time spent up to now is 38.1 secs total energy = -857.16742369 Ry Harris-Foulkes estimate = -857.45792747 Ry estimated scf accuracy < 0.54801972 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 4.2 total cpu time spent up to now is 48.6 secs total energy = -857.29481489 Ry Harris-Foulkes estimate = -857.30163688 Ry estimated scf accuracy < 0.01552495 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 6.6 total cpu time spent up to now is 65.2 secs total energy = -857.30383835 Ry Harris-Foulkes estimate = -857.30627837 Ry estimated scf accuracy < 0.00550642 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 2.1 total cpu time spent up to now is 73.4 secs total energy = -857.30476213 Ry Harris-Foulkes estimate = -857.30491809 Ry estimated scf accuracy < 0.00030748 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 4.2 total cpu time spent up to now is 85.6 secs total energy = -857.30491460 Ry Harris-Foulkes estimate = -857.30503145 Ry estimated scf accuracy < 0.00032153 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 4.2 total cpu time spent up to now is 95.6 secs total energy = -857.30496049 Ry Harris-Foulkes estimate = -857.30496722 Ry estimated scf accuracy < 0.00001302 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.8 total cpu time spent up to now is 108.4 secs total energy = -857.30496599 Ry Harris-Foulkes estimate = -857.30496659 Ry estimated scf accuracy < 0.00000124 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 4.5 total cpu time spent up to now is 120.7 secs total energy = -857.30496639 Ry Harris-Foulkes estimate = -857.30496648 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 5.0 total cpu time spent up to now is 132.4 secs total energy = -857.30496644 Ry Harris-Foulkes estimate = -857.30496645 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 4.8 total cpu time spent up to now is 143.2 secs total energy = -857.30496644 Ry Harris-Foulkes estimate = -857.30496645 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.1 total cpu time spent up to now is 152.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11935 PWs) bands (ev): -42.3013 -42.3013 -42.2920 -42.2920 -42.2920 -42.2920 -42.2919 -42.2919 -21.3016 -21.3016 -21.2850 -21.2850 -21.2850 -21.2850 -21.2438 -21.2438 -20.8276 -20.8276 -20.8133 -20.8133 -20.7795 -20.7795 -20.7795 -20.7795 -20.7361 -20.7361 -20.7361 -20.7361 -20.7251 -20.7251 -20.7250 -20.7250 -6.1299 -6.1299 -5.0285 -5.0285 -4.9242 -4.9242 -4.9234 -4.9234 -4.9234 -4.9234 -4.8346 -4.8346 -4.8346 -4.8346 -4.8346 -4.8346 0.2712 0.2712 0.2712 0.2712 0.2903 0.2903 0.2903 0.2903 0.5701 0.5701 0.6267 0.6267 0.6272 0.6272 0.6272 0.6272 0.6460 0.6460 0.6460 0.6460 0.9979 0.9979 1.7127 1.7127 2.3765 2.3765 2.3765 2.3765 2.3769 2.3769 3.5335 3.5335 3.5335 3.5335 4.5352 4.5352 4.5352 4.5352 4.7406 4.7406 4.7406 4.7406 4.7677 4.7677 4.9019 4.9019 4.9312 4.9312 4.9319 4.9319 4.9319 4.9319 4.9730 4.9730 4.9730 4.9730 5.4664 5.4664 5.5157 5.5157 5.5157 5.5157 6.5046 6.5046 6.5985 6.5985 6.5985 6.5985 7.1482 7.1482 8.1767 8.1767 8.1767 8.1767 9.0986 9.0986 9.0986 9.0986 9.1012 9.1012 9.3278 9.3278 10.1634 10.1634 10.1635 10.1636 10.1646 10.1646 10.2026 10.2026 10.2203 10.2203 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 11930 PWs) bands (ev): -42.3003 -42.3003 -42.2929 -42.2929 -42.2920 -42.2920 -42.2920 -42.2920 -21.2977 -21.2977 -21.2846 -21.2846 -21.2818 -21.2818 -21.2481 -21.2481 -20.8247 -20.8247 -20.8085 -20.8085 -20.7811 -20.7811 -20.7736 -20.7736 -20.7448 -20.7448 -20.7380 -20.7380 -20.7295 -20.7295 -20.7257 -20.7257 -5.9909 -5.9909 -5.1402 -5.1402 -5.0014 -5.0014 -4.9352 -4.9352 -4.9331 -4.9331 -4.8600 -4.8600 -4.8277 -4.8277 -4.8260 -4.8260 0.2457 0.2457 0.2647 0.2647 0.2732 0.2732 0.2871 0.2871 0.5559 0.5559 0.5724 0.5724 0.6204 0.6204 0.6255 0.6255 0.6404 0.6404 0.6450 0.6450 1.3699 1.3699 1.8610 1.8610 2.6203 2.6203 2.6206 2.6206 2.8344 2.8344 3.5236 3.5236 3.5244 3.5244 4.0905 4.0905 4.3272 4.3272 4.3322 4.3322 4.5906 4.5906 4.6282 4.6282 4.6339 4.6339 4.7955 4.7955 4.8306 4.8306 4.8316 4.8316 5.0292 5.0292 5.0560 5.0560 5.4120 5.4120 5.4504 5.4504 5.6405 5.6405 5.6761 5.6761 6.3741 6.3741 6.4302 6.4302 7.7912 7.7912 8.5133 8.5133 8.5151 8.5151 9.2120 9.2120 9.2423 9.2423 9.2434 9.2434 9.3195 9.3195 9.9572 9.9572 9.9577 9.9577 10.1565 10.1565 10.1807 10.1807 10.1933 10.1933 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 11966 PWs) bands (ev): -42.2990 -42.2990 -42.2943 -42.2943 -42.2920 -42.2920 -42.2920 -42.2920 -21.2946 -21.2946 -21.2842 -21.2842 -21.2757 -21.2757 -21.2546 -21.2546 -20.8238 -20.8238 -20.7934 -20.7934 -20.7895 -20.7895 -20.7645 -20.7645 -20.7556 -20.7556 -20.7448 -20.7448 -20.7323 -20.7323 -20.7262 -20.7262 -5.7221 -5.7221 -5.4556 -5.4556 -5.0211 -5.0211 -4.9449 -4.9449 -4.9416 -4.9416 -4.8666 -4.8666 -4.8218 -4.8218 -4.8189 -4.8189 0.2139 0.2139 0.2572 0.2572 0.2774 0.2774 0.2816 0.2816 0.5325 0.5325 0.5637 0.5637 0.6151 0.6151 0.6257 0.6257 0.6355 0.6355 0.6435 0.6435 1.8361 1.8361 2.0247 2.0247 3.1024 3.1024 3.1093 3.1093 3.3025 3.3025 3.3075 3.3075 3.3140 3.3140 3.9363 3.9363 4.0636 4.0636 4.0687 4.0687 4.2315 4.2315 4.3444 4.3444 4.5682 4.5682 4.5709 4.5709 4.5957 4.5957 4.6074 4.6074 4.7061 4.7061 5.0928 5.0928 5.1147 5.1147 5.5889 5.5889 5.6257 5.6257 5.8149 5.8149 6.1463 6.1463 6.1991 6.1991 8.6713 8.6713 8.7024 8.7024 8.8267 8.8267 8.8298 8.8298 9.3204 9.3204 9.5184 9.5184 9.5228 9.5228 9.5892 9.5892 9.5937 9.5937 10.1470 10.1470 10.1667 10.1667 10.1790 10.1790 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11930 PWs) bands (ev): -42.3003 -42.3003 -42.2930 -42.2930 -42.2920 -42.2920 -42.2920 -42.2920 -21.2977 -21.2977 -21.2846 -21.2846 -21.2818 -21.2818 -21.2481 -21.2481 -20.8247 -20.8247 -20.8086 -20.8086 -20.7811 -20.7811 -20.7735 -20.7735 -20.7448 -20.7448 -20.7381 -20.7381 -20.7295 -20.7295 -20.7257 -20.7257 -5.9909 -5.9909 -5.1402 -5.1402 -5.0014 -5.0014 -4.9351 -4.9351 -4.9330 -4.9330 -4.8600 -4.8600 -4.8276 -4.8276 -4.8260 -4.8260 0.2457 0.2457 0.2647 0.2647 0.2732 0.2732 0.2871 0.2871 0.5559 0.5559 0.5724 0.5724 0.6204 0.6204 0.6255 0.6255 0.6404 0.6404 0.6450 0.6450 1.3699 1.3699 1.8610 1.8610 2.6203 2.6203 2.6206 2.6206 2.8344 2.8344 3.5236 3.5236 3.5244 3.5244 4.0905 4.0905 4.3272 4.3272 4.3322 4.3322 4.5906 4.5906 4.6282 4.6282 4.6339 4.6339 4.7956 4.7956 4.8306 4.8306 4.8316 4.8316 5.0292 5.0292 5.0560 5.0560 5.4120 5.4120 5.4504 5.4504 5.6405 5.6405 5.6761 5.6761 6.3741 6.3741 6.4302 6.4302 7.7912 7.7912 8.5133 8.5133 8.5151 8.5151 9.2120 9.2120 9.2423 9.2423 9.2434 9.2434 9.3195 9.3195 9.9572 9.9572 9.9577 9.9577 10.1565 10.1565 10.1807 10.1807 10.1933 10.1933 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 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11967 PWs) bands (ev): -42.3000 -42.3000 -42.2933 -42.2933 -42.2920 -42.2920 -42.2920 -42.2920 -21.2960 -21.2960 -21.2855 -21.2855 -21.2800 -21.2800 -21.2498 -21.2498 -20.8218 -20.8218 -20.8101 -20.8101 -20.7764 -20.7764 -20.7758 -20.7758 -20.7448 -20.7448 -20.7412 -20.7412 -20.7293 -20.7293 -20.7280 -20.7280 -5.9459 -5.9459 -5.0937 -5.0937 -5.0483 -5.0483 -4.9479 -4.9479 -4.9474 -4.9474 -4.9249 -4.9249 -4.8176 -4.8176 -4.8168 -4.8168 0.2501 0.2501 0.2527 0.2527 0.2757 0.2757 0.2770 0.2770 0.5603 0.5603 0.5628 0.5628 0.6136 0.6136 0.6191 0.6191 0.6373 0.6373 0.6457 0.6457 1.4960 1.4960 1.9267 1.9267 2.7199 2.7199 2.7964 2.7964 2.7968 2.7968 3.5066 3.5066 3.6708 3.6708 3.9438 3.9438 4.3360 4.3360 4.3387 4.3387 4.4303 4.4303 4.4654 4.4654 4.6902 4.6902 4.7998 4.7998 4.8235 4.8235 4.9331 4.9331 5.0013 5.0013 5.0014 5.0014 5.1610 5.1610 5.4855 5.4855 5.5191 5.5191 5.6773 5.6773 6.1785 6.1785 6.2295 6.2295 7.8838 7.8838 8.6359 8.6359 8.7297 8.7297 8.9085 8.9085 9.4645 9.4645 9.4768 9.4768 9.5563 9.5563 10.0004 10.0004 10.0051 10.0051 10.0127 10.0127 10.1942 10.1942 10.1977 10.1977 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11967 PWs) bands (ev): -42.2983 -42.2983 -42.2950 -42.2950 -42.2920 -42.2920 -42.2920 -42.2920 -21.2923 -21.2923 -21.2855 -21.2855 -21.2729 -21.2729 -21.2575 -21.2575 -20.8203 -20.8203 -20.7997 -20.7997 -20.7832 -20.7832 -20.7644 -20.7644 -20.7562 -20.7562 -20.7437 -20.7437 -20.7359 -20.7359 -20.7280 -20.7280 -5.6805 -5.6805 -5.3440 -5.3440 -5.1504 -5.1504 -5.0328 -5.0328 -4.9596 -4.9596 -4.8380 -4.8380 -4.8087 -4.8087 -4.8071 -4.8071 0.2118 0.2118 0.2535 0.2535 0.2729 0.2729 0.2794 0.2794 0.5231 0.5231 0.5720 0.5720 0.6126 0.6126 0.6218 0.6218 0.6357 0.6357 0.6411 0.6411 1.9871 1.9871 2.1442 2.1442 2.9508 2.9508 3.2458 3.2458 3.2990 3.2990 3.4658 3.4658 3.5225 3.5225 3.7170 3.7170 3.9477 3.9477 4.0477 4.0477 4.2872 4.2872 4.4639 4.4639 4.4952 4.4952 4.6045 4.6045 4.6111 4.6111 4.7525 4.7525 4.8648 4.8648 4.9565 4.9565 4.9752 4.9752 5.3932 5.3932 5.4772 5.4772 5.6575 5.6575 5.7508 5.7508 6.0029 6.0029 8.4905 8.4905 8.8937 8.8937 9.1011 9.1011 9.1871 9.1871 9.2750 9.2750 9.5670 9.5670 9.7024 9.7024 9.7431 9.7431 9.9129 9.9130 10.0871 10.0871 10.1514 10.1514 10.1798 10.1798 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11940 PWs) bands (ev): -42.2990 -42.2990 -42.2943 -42.2943 -42.2920 -42.2920 -42.2920 -42.2920 -21.2938 -21.2938 -21.2848 -21.2848 -21.2761 -21.2761 -21.2543 -21.2543 -20.8222 -20.8222 -20.8003 -20.8003 -20.7843 -20.7843 -20.7663 -20.7663 -20.7542 -20.7542 -20.7396 -20.7396 -20.7359 -20.7359 -20.7270 -20.7270 -5.7848 -5.7848 -5.2502 -5.2502 -5.1496 -5.1496 -5.0183 -5.0183 -4.9480 -4.9480 -4.8184 -4.8184 -4.8154 -4.8154 -4.8093 -4.8093 0.2151 0.2151 0.2612 0.2612 0.2756 0.2756 0.2781 0.2781 0.5249 0.5249 0.5801 0.5801 0.6048 0.6048 0.6277 0.6277 0.6394 0.6394 0.6401 0.6401 1.8150 1.8150 2.0384 2.0384 2.9028 2.9028 3.2131 3.2131 3.2379 3.2379 3.3253 3.3253 3.4792 3.4792 3.6258 3.6258 3.9752 3.9752 4.1599 4.1599 4.4369 4.4369 4.6001 4.6001 4.6680 4.6680 4.6810 4.6810 4.6852 4.6852 4.7420 4.7420 4.7653 4.7653 5.0652 5.0652 5.0803 5.0803 5.3430 5.3430 5.5945 5.5945 5.6428 5.6428 5.7752 5.7752 6.2066 6.2066 8.4503 8.4503 8.8176 8.8176 8.9300 8.9300 9.1306 9.1306 9.2410 9.2410 9.4019 9.4019 9.5022 9.5022 9.8963 9.8963 9.9553 9.9553 10.0738 10.0738 10.0881 10.0881 10.1574 10.1574 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11966 PWs) bands (ev): -42.2990 -42.2990 -42.2943 -42.2943 -42.2920 -42.2920 -42.2920 -42.2920 -21.2946 -21.2946 -21.2842 -21.2842 -21.2758 -21.2758 -21.2546 -21.2546 -20.8238 -20.8238 -20.7934 -20.7934 -20.7896 -20.7896 -20.7645 -20.7645 -20.7555 -20.7555 -20.7449 -20.7449 -20.7323 -20.7323 -20.7261 -20.7261 -5.7221 -5.7221 -5.4556 -5.4556 -5.0211 -5.0211 -4.9449 -4.9449 -4.9416 -4.9416 -4.8667 -4.8667 -4.8218 -4.8218 -4.8189 -4.8189 0.2139 0.2139 0.2572 0.2572 0.2774 0.2774 0.2816 0.2816 0.5325 0.5325 0.5637 0.5637 0.6151 0.6151 0.6257 0.6257 0.6355 0.6355 0.6435 0.6435 1.8361 1.8361 2.0247 2.0247 3.1024 3.1024 3.1093 3.1093 3.3025 3.3025 3.3075 3.3075 3.3140 3.3140 3.9363 3.9363 4.0636 4.0636 4.0687 4.0687 4.2315 4.2315 4.3445 4.3445 4.5682 4.5682 4.5709 4.5709 4.5957 4.5957 4.6074 4.6074 4.7061 4.7061 5.0928 5.0928 5.1147 5.1147 5.5889 5.5889 5.6257 5.6257 5.8149 5.8149 6.1463 6.1463 6.1991 6.1991 8.6713 8.6713 8.7024 8.7024 8.8267 8.8267 8.8298 8.8298 9.3205 9.3205 9.5184 9.5184 9.5228 9.5228 9.5892 9.5892 9.5937 9.5937 10.1470 10.1470 10.1667 10.1667 10.1790 10.1790 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11967 PWs) bands (ev): -42.2983 -42.2983 -42.2950 -42.2950 -42.2920 -42.2920 -42.2920 -42.2920 -21.2923 -21.2923 -21.2854 -21.2854 -21.2729 -21.2729 -21.2574 -21.2574 -20.8203 -20.8203 -20.7997 -20.7997 -20.7832 -20.7832 -20.7644 -20.7644 -20.7562 -20.7562 -20.7437 -20.7437 -20.7359 -20.7359 -20.7280 -20.7280 -5.6805 -5.6805 -5.3440 -5.3440 -5.1504 -5.1504 -5.0328 -5.0328 -4.9596 -4.9596 -4.8380 -4.8380 -4.8087 -4.8087 -4.8071 -4.8071 0.2118 0.2118 0.2535 0.2535 0.2729 0.2729 0.2794 0.2794 0.5231 0.5231 0.5720 0.5720 0.6126 0.6126 0.6218 0.6218 0.6357 0.6357 0.6411 0.6411 1.9871 1.9871 2.1442 2.1442 2.9508 2.9508 3.2458 3.2458 3.2990 3.2990 3.4658 3.4658 3.5225 3.5225 3.7170 3.7170 3.9477 3.9477 4.0477 4.0477 4.2872 4.2872 4.4639 4.4639 4.4952 4.4952 4.6045 4.6045 4.6111 4.6111 4.7525 4.7525 4.8648 4.8648 4.9565 4.9565 4.9752 4.9752 5.3932 5.3932 5.4772 5.4772 5.6575 5.6575 5.7508 5.7508 6.0029 6.0029 8.4905 8.4905 8.8937 8.8937 9.1011 9.1011 9.1871 9.1871 9.2750 9.2750 9.5670 9.5670 9.7024 9.7024 9.7431 9.7431 9.9129 9.9129 10.0871 10.0871 10.1514 10.1514 10.1798 10.1798 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 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11966 PWs) bands (ev): -42.2967 -42.2967 -42.2966 -42.2966 -42.2920 -42.2920 -42.2920 -42.2920 -21.2884 -21.2884 -21.2884 -21.2884 -21.2651 -21.2651 -21.2651 -21.2651 -20.8110 -20.8110 -20.8109 -20.8109 -20.7701 -20.7701 -20.7701 -20.7701 -20.7535 -20.7535 -20.7535 -20.7535 -20.7318 -20.7318 -20.7318 -20.7318 -5.5016 -5.5016 -5.5016 -5.5016 -5.0527 -5.0527 -5.0527 -5.0527 -4.9736 -4.9736 -4.9736 -4.9736 -4.7970 -4.7970 -4.7970 -4.7970 0.2272 0.2272 0.2272 0.2272 0.2750 0.2750 0.2750 0.2750 0.5428 0.5428 0.5428 0.5428 0.6211 0.6211 0.6211 0.6211 0.6350 0.6350 0.6350 0.6350 2.1943 2.1943 2.1943 2.1943 3.0896 3.0896 3.0896 3.0896 3.4200 3.4200 3.4200 3.4200 4.0602 4.0602 4.0602 4.0602 4.1347 4.1347 4.1347 4.1347 4.1493 4.1493 4.1493 4.1493 4.2525 4.2525 4.2525 4.2525 4.3864 4.3864 4.3864 4.3864 4.9512 4.9512 4.9512 4.9512 5.0924 5.0924 5.0925 5.0925 5.5766 5.5766 5.5766 5.5766 5.8060 5.8060 5.8060 5.8060 8.4429 8.4429 8.4429 8.4429 9.5466 9.5466 9.5466 9.5466 9.7074 9.7074 9.7074 9.7074 9.7331 9.7331 9.7331 9.7331 10.0335 10.0335 10.0336 10.0336 10.1954 10.1954 10.1954 10.1954 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 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 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11967 PWs) bands (ev): -42.2983 -42.2983 -42.2950 -42.2950 -42.2920 -42.2920 -42.2920 -42.2920 -21.2923 -21.2923 -21.2854 -21.2854 -21.2729 -21.2729 -21.2574 -21.2574 -20.8203 -20.8203 -20.7997 -20.7997 -20.7832 -20.7832 -20.7644 -20.7644 -20.7562 -20.7562 -20.7437 -20.7437 -20.7359 -20.7359 -20.7280 -20.7280 -5.6805 -5.6805 -5.3440 -5.3440 -5.1504 -5.1504 -5.0329 -5.0329 -4.9596 -4.9596 -4.8380 -4.8380 -4.8088 -4.8088 -4.8071 -4.8071 0.2118 0.2118 0.2535 0.2535 0.2729 0.2729 0.2794 0.2794 0.5231 0.5231 0.5720 0.5720 0.6126 0.6126 0.6218 0.6218 0.6357 0.6357 0.6411 0.6411 1.9871 1.9871 2.1442 2.1442 2.9508 2.9508 3.2458 3.2458 3.2990 3.2990 3.4658 3.4658 3.5225 3.5225 3.7170 3.7170 3.9477 3.9477 4.0477 4.0477 4.2872 4.2872 4.4639 4.4639 4.4952 4.4952 4.6045 4.6045 4.6112 4.6112 4.7525 4.7525 4.8648 4.8648 4.9565 4.9565 4.9752 4.9752 5.3932 5.3932 5.4772 5.4772 5.6576 5.6576 5.7508 5.7508 6.0029 6.0029 8.4905 8.4905 8.8937 8.8937 9.1011 9.1011 9.1871 9.1871 9.2750 9.2750 9.5670 9.5670 9.7024 9.7024 9.7431 9.7431 9.9129 9.9129 10.0871 10.0871 10.1514 10.1514 10.1798 10.1798 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 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11940 PWs) bands (ev): -42.2990 -42.2990 -42.2943 -42.2943 -42.2920 -42.2920 -42.2920 -42.2920 -21.2938 -21.2938 -21.2848 -21.2848 -21.2762 -21.2762 -21.2543 -21.2543 -20.8222 -20.8222 -20.8003 -20.8003 -20.7843 -20.7843 -20.7663 -20.7663 -20.7542 -20.7542 -20.7396 -20.7396 -20.7359 -20.7359 -20.7270 -20.7270 -5.7848 -5.7848 -5.2502 -5.2502 -5.1496 -5.1496 -5.0183 -5.0183 -4.9480 -4.9480 -4.8184 -4.8184 -4.8154 -4.8154 -4.8093 -4.8093 0.2151 0.2151 0.2612 0.2612 0.2756 0.2756 0.2781 0.2781 0.5249 0.5249 0.5801 0.5801 0.6048 0.6048 0.6277 0.6277 0.6394 0.6394 0.6401 0.6401 1.8150 1.8150 2.0384 2.0384 2.9028 2.9028 3.2131 3.2131 3.2379 3.2379 3.3252 3.3252 3.4792 3.4792 3.6258 3.6258 3.9752 3.9752 4.1599 4.1599 4.4369 4.4369 4.6001 4.6001 4.6680 4.6680 4.6810 4.6810 4.6852 4.6852 4.7420 4.7420 4.7653 4.7653 5.0652 5.0652 5.0803 5.0803 5.3430 5.3430 5.5945 5.5945 5.6428 5.6428 5.7752 5.7752 6.2066 6.2066 8.4503 8.4503 8.8176 8.8176 8.9301 8.9301 9.1306 9.1306 9.2410 9.2410 9.4019 9.4019 9.5022 9.5022 9.8963 9.8963 9.9553 9.9553 10.0738 10.0738 10.0881 10.0881 10.1574 10.1574 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 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11968 PWs) bands (ev): -42.2967 -42.2967 -42.2966 -42.2966 -42.2920 -42.2920 -42.2920 -42.2920 -21.2904 -21.2904 -21.2862 -21.2862 -21.2666 -21.2666 -21.2639 -21.2639 -20.8190 -20.8190 -20.7953 -20.7953 -20.7865 -20.7865 -20.7608 -20.7608 -20.7586 -20.7586 -20.7424 -20.7424 -20.7414 -20.7414 -20.7286 -20.7286 -5.4555 -5.4555 -5.4539 -5.4539 -5.2040 -5.2040 -5.2027 -5.2027 -4.8595 -4.8595 -4.8574 -4.8574 -4.8085 -4.8085 -4.8062 -4.8062 0.2040 0.2040 0.2517 0.2517 0.2737 0.2737 0.2769 0.2769 0.5145 0.5145 0.5774 0.5774 0.6089 0.6089 0.6265 0.6265 0.6318 0.6318 0.6403 0.6403 2.2526 2.2526 2.2592 2.2592 2.9437 2.9437 2.9529 2.9529 3.6185 3.6185 3.6235 3.6235 3.7994 3.7994 3.8149 3.8149 3.9221 3.9221 3.9388 3.9388 4.0026 4.0026 4.0126 4.0126 4.6130 4.6130 4.6161 4.6161 4.6309 4.6309 4.6553 4.6553 4.9143 4.9143 4.9161 4.9161 5.1533 5.1533 5.1579 5.1579 5.4728 5.4728 5.4767 5.4767 5.6802 5.6802 5.6825 5.6825 8.9864 8.9864 8.9924 8.9924 8.9981 8.9981 9.0096 9.0096 9.6332 9.6332 9.6368 9.6368 9.7178 9.7178 9.7249 9.7249 10.0820 10.0820 10.0830 10.0830 10.1701 10.1701 10.1773 10.1773 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 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 0.0000 0.0000 the Fermi energy is 6.8845 ev ! total energy = -857.30496645 Ry Harris-Foulkes estimate = -857.30496645 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -357.98125262 Ry hartree contribution = 239.97908931 Ry xc contribution = -205.66970136 Ry ewald contribution = -533.63310177 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sc2ZnS4.save init_run : 3.86s CPU 4.21s WALL ( 1 calls) electrons : 141.55s CPU 144.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 3.44s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 120.85s CPU 121.93s WALL ( 13 calls) sum_band : 17.44s CPU 18.65s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.17s CPU 0.18s WALL ( 13 calls) newd : 2.92s CPU 4.12s WALL ( 13 calls) mix_rho : 0.12s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 351 calls) cegterg : 115.92s CPU 116.93s WALL ( 169 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.89s WALL ( 169 calls) addusdens : 1.34s CPU 2.40s WALL ( 13 calls) Called by *egterg: h_psi : 68.08s CPU 69.00s WALL ( 890 calls) s_psi : 8.86s CPU 8.84s WALL ( 890 calls) g_psi : 0.08s CPU 0.09s WALL ( 708 calls) cdiaghg : 30.39s CPU 30.40s WALL ( 864 calls) cegterg:over : 4.82s CPU 4.86s WALL ( 708 calls) cegterg:upda : 3.18s CPU 3.26s WALL ( 708 calls) cegterg:last : 1.14s CPU 1.15s WALL ( 169 calls) cdiaghg:chol : 1.46s CPU 1.49s WALL ( 864 calls) cdiaghg:inve : 1.16s CPU 1.17s WALL ( 864 calls) cdiaghg:para : 2.38s CPU 2.29s WALL ( 1728 calls) Called by h_psi: h_psi:vloc : 52.19s CPU 53.06s WALL ( 890 calls) h_psi:vnl : 15.70s CPU 15.80s WALL ( 890 calls) add_vuspsi : 8.48s CPU 8.49s WALL ( 890 calls) General routines calbec : 9.79s CPU 9.88s WALL ( 1059 calls) fft : 0.54s CPU 0.57s WALL ( 397 calls) ffts : 0.06s CPU 0.06s WALL ( 104 calls) fftw : 57.81s CPU 58.80s WALL ( 315036 calls) interpolate : 0.18s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 35.79s CPU 36.15s WALL ( 315537 calls) PWSCF : 2m32.34s CPU 2m37.82s WALL This run was terminated on: 9:11:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=