Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:45:20 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 18 14 4 1348 896 134 Max 19 15 5 1355 923 144 Sum 1325 1027 293 97279 65683 10123 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 1459.0788 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.917952 celldm(2)= 1.064439 celldm(3)= 2.761337 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.064439 0.000000 ) a(3) = ( 0.000000 0.000000 2.761337 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.939462 -0.000000 ) b(3) = ( 0.000000 0.000000 0.362143 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1207145), wk = 0.0222222 k( 3) = ( 0.0000000 0.1878924 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1878924 0.1207145), wk = 0.0222222 k( 5) = ( 0.0000000 0.3757848 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3757848 0.1207145), wk = 0.0222222 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1207145), wk = 0.0444444 k( 9) = ( 0.1666667 0.1878924 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1878924 0.1207145), wk = 0.0444444 k( 11) = ( 0.1666667 0.3757848 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3757848 0.1207145), wk = 0.0444444 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1207145), wk = 0.0444444 k( 15) = ( 0.3333333 0.1878924 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1878924 0.1207145), wk = 0.0444444 k( 17) = ( 0.3333333 0.3757848 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3757848 0.1207145), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1207145), wk = 0.0222222 k( 21) = ( -0.5000000 0.1878924 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1878924 0.1207145), wk = 0.0222222 k( 23) = ( -0.5000000 0.3757848 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3757848 0.1207145), wk = 0.0222222 k( 25) = ( 0.0000000 0.1878924 -0.1207145), wk = 0.0222222 k( 26) = ( 0.0000000 0.3757848 -0.1207145), wk = 0.0222222 k( 27) = ( -0.1666667 0.1878924 -0.1207145), wk = 0.0444444 k( 28) = ( -0.1666667 0.3757848 -0.1207145), wk = 0.0444444 k( 29) = ( -0.3333333 0.1878924 -0.1207145), wk = 0.0444444 k( 30) = ( -0.3333333 0.3757848 -0.1207145), wk = 0.0444444 k( 31) = ( 0.5000000 0.1878924 -0.1207145), wk = 0.0222222 k( 32) = ( 0.5000000 0.3757848 -0.1207145), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 7) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 25) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 26) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 27) = ( -0.1666667 0.2000000 -0.3333333), wk = 0.0444444 k( 28) = ( -0.1666667 0.4000000 -0.3333333), wk = 0.0444444 k( 29) = ( -0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 30) = ( -0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 31) = ( 0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 32) = ( 0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 97279 G-vectors FFT dimensions: ( 40, 45, 120) Smooth grid: 65683 G-vectors FFT dimensions: ( 36, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 250, 96) NL pseudopotentials 0.37 Mb ( 125, 192) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1355) G-vector shells 0.01 Mb ( 687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 250, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.99532, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.8 total cpu time spent up to now is 31.4 secs total energy = -735.11597615 Ry Harris-Foulkes estimate = -735.28150013 Ry estimated scf accuracy < 0.24696314 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 3.2 total cpu time spent up to now is 46.8 secs total energy = -735.16586469 Ry Harris-Foulkes estimate = -735.27109697 Ry estimated scf accuracy < 0.20516141 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -735.21219634 Ry Harris-Foulkes estimate = -735.21430770 Ry estimated scf accuracy < 0.00489372 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 3.9 total cpu time spent up to now is 75.0 secs total energy = -735.21341738 Ry Harris-Foulkes estimate = -735.21412740 Ry estimated scf accuracy < 0.00155152 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 2.0 total cpu time spent up to now is 87.3 secs total energy = -735.21375911 Ry Harris-Foulkes estimate = -735.21377055 Ry estimated scf accuracy < 0.00003880 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 2.1 total cpu time spent up to now is 101.4 secs total energy = -735.21376696 Ry Harris-Foulkes estimate = -735.21377102 Ry estimated scf accuracy < 0.00000757 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-09, avg # of iterations = 2.9 total cpu time spent up to now is 114.8 secs total energy = -735.21376647 Ry Harris-Foulkes estimate = -735.21377400 Ry estimated scf accuracy < 0.00003127 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-09, avg # of iterations = 2.6 total cpu time spent up to now is 127.0 secs total energy = -735.21377035 Ry Harris-Foulkes estimate = -735.21377037 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 2.2 total cpu time spent up to now is 139.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -14.0883 -14.0883 -14.0864 -14.0864 -14.0859 -14.0859 -14.0834 -14.0834 -14.0650 -14.0650 -14.0631 -14.0631 -14.0552 -14.0552 -14.0526 -14.0526 -13.0615 -13.0615 -13.0578 -13.0578 -13.0569 -13.0569 -13.0553 -13.0553 -13.0456 -13.0456 -13.0417 -13.0417 -13.0355 -13.0355 -13.0278 -13.0278 -13.0211 -13.0211 -13.0203 -13.0203 -13.0102 -13.0102 -13.0040 -13.0040 -5.8553 -5.8553 -5.5296 -5.5296 -4.8467 -4.8467 -4.3900 -4.3900 0.6658 0.6658 1.7545 1.7545 2.2628 2.2628 2.8303 2.8303 3.0889 3.0889 4.4351 4.4351 4.5141 4.5141 4.6914 4.6914 4.9969 4.9969 5.0519 5.0519 5.5554 5.5554 6.0674 6.0674 6.2549 6.2549 6.6385 6.6385 7.1827 7.1827 7.3520 7.3520 8.4625 8.4625 10.6421 10.6421 10.8707 10.8707 10.8722 10.8722 11.0248 11.0248 11.2770 11.2770 11.8808 11.8808 12.3070 12.3071 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 0.0000 0.0000 0.0000 0.0000 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 0.1207 ( 8208 PWs) bands (ev): -14.0880 -14.0880 -14.0873 -14.0873 -14.0849 -14.0849 -14.0838 -14.0838 -14.0646 -14.0646 -14.0637 -14.0637 -14.0545 -14.0545 -14.0532 -14.0532 -13.0609 -13.0609 -13.0593 -13.0593 -13.0560 -13.0560 -13.0554 -13.0554 -13.0449 -13.0449 -13.0431 -13.0431 -13.0331 -13.0331 -13.0294 -13.0294 -13.0212 -13.0212 -13.0210 -13.0210 -13.0082 -13.0082 -13.0052 -13.0052 -5.7949 -5.7949 -5.6408 -5.6408 -4.7030 -4.7030 -4.4834 -4.4834 0.8099 0.8099 1.2425 1.2425 2.6793 2.6793 2.8045 2.8045 3.4231 3.4231 4.1811 4.1811 4.6170 4.6170 4.6735 4.6735 4.9117 4.9117 5.1480 5.1480 5.6957 5.6957 5.8363 5.8363 5.9900 5.9900 6.1971 6.1971 7.2599 7.2599 7.3444 7.3444 9.6044 9.6044 10.4764 10.4764 10.5722 10.5722 10.8216 10.8216 11.3352 11.3352 11.4113 11.4113 11.8245 11.8245 11.9807 11.9807 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 0.0000 0.0000 0.0000 0.0000 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 0.1879-0.0000 ( 8183 PWs) bands (ev): -14.0879 -14.0879 -14.0862 -14.0862 -14.0860 -14.0860 -14.0837 -14.0837 -14.0644 -14.0644 -14.0629 -14.0629 -14.0545 -14.0545 -14.0524 -14.0524 -13.0617 -13.0617 -13.0586 -13.0586 -13.0566 -13.0566 -13.0549 -13.0549 -13.0447 -13.0447 -13.0417 -13.0417 -13.0332 -13.0332 -13.0271 -13.0271 -13.0208 -13.0208 -13.0204 -13.0204 -13.0099 -13.0099 -13.0049 -13.0049 -5.6939 -5.6939 -5.3819 -5.3819 -4.8288 -4.8288 -4.4286 -4.4286 0.1931 0.1931 1.4228 1.4228 1.4640 1.4640 2.3148 2.3148 3.1204 3.1204 4.6936 4.6936 4.7887 4.7887 5.2492 5.2492 5.3372 5.3372 5.6962 5.6962 5.7867 5.7867 6.2860 6.2860 6.4820 6.4820 6.8015 6.8015 7.2122 7.2122 7.4026 7.4026 8.6325 8.6325 9.5541 9.5541 10.2157 10.2157 10.5202 10.5202 10.8136 10.8136 11.1855 11.1855 11.4186 11.4186 11.5737 11.5737 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 0.0000 0.0000 0.0000 0.0000 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 0.1879 0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0871 -14.0871 -14.0849 -14.0849 -14.0841 -14.0841 -14.0641 -14.0641 -14.0633 -14.0633 -14.0540 -14.0540 -14.0529 -14.0529 -13.0611 -13.0611 -13.0596 -13.0596 -13.0559 -13.0559 -13.0552 -13.0552 -13.0441 -13.0441 -13.0427 -13.0427 -13.0315 -13.0315 -13.0285 -13.0285 -13.0209 -13.0209 -13.0207 -13.0207 -13.0084 -13.0084 -13.0060 -13.0060 -5.6368 -5.6368 -5.4904 -5.4904 -4.6982 -4.6982 -4.5077 -4.5077 0.3561 0.3561 0.8208 0.8208 1.8997 1.8997 2.1938 2.1938 3.6185 3.6185 4.5216 4.5216 4.8565 4.8565 5.0505 5.0505 5.2814 5.2814 5.5252 5.5252 5.9482 5.9482 6.1812 6.1812 6.3974 6.3974 6.6855 6.6855 7.0566 7.0566 7.3132 7.3132 9.5177 9.5177 9.8766 9.8766 10.4015 10.4015 10.5631 10.5631 10.7073 10.7073 10.9200 10.9200 11.0352 11.0352 11.6977 11.6977 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 0.0000 0.0000 0.0000 0.0000 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 0.3758-0.0000 ( 8196 PWs) bands (ev): -14.0871 -14.0871 -14.0864 -14.0864 -14.0853 -14.0853 -14.0845 -14.0845 -14.0633 -14.0633 -14.0627 -14.0627 -14.0531 -14.0531 -14.0523 -14.0523 -13.0615 -13.0615 -13.0604 -13.0604 -13.0557 -13.0557 -13.0549 -13.0549 -13.0430 -13.0430 -13.0420 -13.0420 -13.0289 -13.0289 -13.0266 -13.0266 -13.0203 -13.0203 -13.0203 -13.0203 -13.0087 -13.0087 -13.0069 -13.0069 -5.2939 -5.2939 -5.0102 -5.0102 -4.9262 -4.9262 -4.6246 -4.6246 -0.2198 -0.2198 0.2605 0.2605 1.1078 1.1078 1.4753 1.4753 3.7615 3.7615 4.6740 4.6740 5.4174 5.4174 5.7839 5.7839 5.9208 5.9208 6.1869 6.1869 6.2613 6.2613 6.3510 6.3510 6.7292 6.7292 7.1870 7.1870 7.5461 7.5461 7.7617 7.7617 8.7073 8.7073 8.9812 8.9812 9.3715 9.3715 9.5948 9.5948 9.6491 9.6491 9.9705 9.9705 10.3512 10.3512 10.8055 10.8055 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 0.0000 0.0000 0.0000 0.0000 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 0.3758 0.1207 ( 8216 PWs) bands (ev): -14.0870 -14.0870 -14.0867 -14.0867 -14.0850 -14.0850 -14.0846 -14.0846 -14.0631 -14.0631 -14.0628 -14.0628 -14.0529 -14.0529 -14.0525 -14.0525 -13.0611 -13.0611 -13.0605 -13.0605 -13.0557 -13.0557 -13.0553 -13.0553 -13.0428 -13.0428 -13.0422 -13.0422 -13.0283 -13.0283 -13.0272 -13.0272 -13.0202 -13.0202 -13.0202 -13.0202 -13.0083 -13.0083 -13.0074 -13.0074 -5.2516 -5.2516 -5.1363 -5.1363 -4.7961 -4.7961 -4.6719 -4.6719 -0.0935 -0.0935 0.1604 0.1604 1.1089 1.1089 1.3116 1.3116 4.2365 4.2365 4.9883 4.9883 5.3861 5.3861 5.4841 5.4841 5.6502 5.6502 5.9475 5.9475 6.1023 6.1023 6.2645 6.2645 6.8707 6.8707 7.0434 7.0434 7.6196 7.6196 7.7397 7.7397 8.8088 8.8088 9.1590 9.1590 9.4811 9.4811 9.5855 9.5855 9.8085 9.8085 10.0676 10.0676 10.4805 10.4805 10.9282 10.9282 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 8211 PWs) bands (ev): -14.0883 -14.0883 -14.0869 -14.0869 -14.0851 -14.0851 -14.0829 -14.0829 -14.0643 -14.0643 -14.0622 -14.0622 -14.0550 -14.0550 -14.0532 -14.0532 -13.0613 -13.0613 -13.0580 -13.0580 -13.0552 -13.0552 -13.0535 -13.0535 -13.0468 -13.0468 -13.0416 -13.0416 -13.0334 -13.0334 -13.0307 -13.0307 -13.0209 -13.0209 -13.0180 -13.0180 -13.0094 -13.0094 -13.0059 -13.0059 -5.7111 -5.7111 -5.4072 -5.4072 -4.7835 -4.7835 -4.3920 -4.3920 0.4694 0.4694 1.3674 1.3674 2.0821 2.0821 2.1251 2.1251 3.1105 3.1105 4.4551 4.4551 4.7322 4.7322 4.9474 4.9474 5.0470 5.0470 5.1694 5.1694 5.8345 5.8345 6.1358 6.1358 6.2770 6.2770 7.0305 7.0305 7.1943 7.1943 7.2335 7.2335 8.6690 8.6690 9.6965 9.6965 10.5642 10.5642 10.7816 10.7816 10.9653 10.9653 11.2375 11.2375 11.5592 11.5592 11.6077 11.6077 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1207 ( 8203 PWs) bands (ev): -14.0883 -14.0883 -14.0869 -14.0869 -14.0849 -14.0849 -14.0830 -14.0830 -14.0643 -14.0643 -14.0622 -14.0622 -14.0548 -14.0548 -14.0534 -14.0534 -13.0610 -13.0610 -13.0584 -13.0584 -13.0552 -13.0552 -13.0535 -13.0535 -13.0470 -13.0470 -13.0414 -13.0414 -13.0327 -13.0327 -13.0313 -13.0313 -13.0205 -13.0205 -13.0188 -13.0188 -13.0084 -13.0084 -13.0067 -13.0067 -5.6543 -5.6543 -5.5103 -5.5103 -4.6582 -4.6582 -4.4703 -4.4703 0.6056 0.6056 0.9978 0.9978 2.1636 2.1636 2.2023 2.2023 3.5331 3.5331 4.3422 4.3422 4.5440 4.5440 4.8701 4.8701 5.1296 5.1296 5.3555 5.3555 5.7960 5.7960 5.9577 5.9577 6.1986 6.1986 6.3943 6.3943 7.2947 7.2947 7.3264 7.3264 9.6395 9.6395 10.0676 10.0676 10.3603 10.3603 10.6681 10.6681 10.9585 10.9585 11.0906 11.0906 11.2867 11.2867 11.7606 11.7606 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1879-0.0000 ( 8174 PWs) bands (ev): -14.0881 -14.0881 -14.0870 -14.0870 -14.0849 -14.0849 -14.0832 -14.0832 -14.0639 -14.0639 -14.0619 -14.0619 -14.0547 -14.0547 -14.0528 -14.0528 -13.0619 -13.0619 -13.0586 -13.0586 -13.0552 -13.0552 -13.0539 -13.0539 -13.0459 -13.0459 -13.0412 -13.0412 -13.0323 -13.0323 -13.0295 -13.0295 -13.0206 -13.0206 -13.0178 -13.0178 -13.0093 -13.0093 -13.0066 -13.0066 -5.5563 -5.5563 -5.2669 -5.2669 -4.7637 -4.7637 -4.4187 -4.4187 0.2105 0.2105 1.3168 1.3168 1.4315 1.4315 2.0054 2.0054 3.2749 3.2749 3.8929 3.8929 4.1070 4.1070 5.1646 5.1646 5.2598 5.2598 5.8379 5.8379 5.9976 5.9976 6.0779 6.0779 6.8715 6.8715 6.9680 6.9680 7.2754 7.2754 7.3826 7.3826 8.8257 8.8257 9.4273 9.4273 9.6260 9.6260 9.8479 9.8479 10.7957 10.7957 10.9261 10.9261 11.4610 11.4610 11.8745 11.8745 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1879 0.1207 ( 8195 PWs) bands (ev): -14.0882 -14.0882 -14.0869 -14.0869 -14.0847 -14.0847 -14.0833 -14.0833 -14.0638 -14.0638 -14.0621 -14.0621 -14.0544 -14.0544 -14.0531 -14.0531 -13.0615 -13.0615 -13.0592 -13.0592 -13.0551 -13.0551 -13.0538 -13.0538 -13.0458 -13.0458 -13.0415 -13.0415 -13.0315 -13.0315 -13.0302 -13.0302 -13.0201 -13.0201 -13.0185 -13.0185 -13.0086 -13.0086 -13.0072 -13.0072 -5.5029 -5.5029 -5.3668 -5.3668 -4.6496 -4.6496 -4.4856 -4.4856 0.3690 0.3690 0.8117 0.8117 1.7391 1.7391 1.9310 1.9310 3.6991 3.6991 3.9675 3.9675 4.2235 4.2235 4.8450 4.8450 5.0778 5.0778 5.4064 5.4064 6.1178 6.1178 6.1881 6.1881 6.8573 6.8573 6.9208 6.9208 7.2044 7.2044 7.3552 7.3552 9.3055 9.3055 9.4218 9.4218 9.9600 9.9600 10.1718 10.1718 10.5308 10.5308 11.0237 11.0237 11.3843 11.3843 11.5937 11.5937 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3758-0.0000 ( 8186 PWs) bands (ev): -14.0877 -14.0877 -14.0872 -14.0872 -14.0846 -14.0846 -14.0837 -14.0837 -14.0632 -14.0632 -14.0616 -14.0616 -14.0542 -14.0542 -14.0523 -14.0523 -13.0626 -13.0626 -13.0599 -13.0599 -13.0552 -13.0552 -13.0546 -13.0546 -13.0448 -13.0448 -13.0405 -13.0405 -13.0309 -13.0309 -13.0272 -13.0272 -13.0198 -13.0198 -13.0174 -13.0174 -13.0089 -13.0089 -13.0079 -13.0079 -5.1790 -5.1790 -4.9210 -4.9210 -4.8447 -4.8447 -4.5784 -4.5784 -0.0418 -0.0418 0.4158 0.4158 1.2248 1.2248 1.5141 1.5141 3.8701 3.8701 4.1014 4.1014 4.2608 4.2608 4.9914 4.9914 5.1403 5.1403 5.3673 5.3673 5.9446 5.9446 6.3515 6.3515 6.7019 6.7019 7.0471 7.0471 7.1718 7.1718 7.3231 7.3231 8.7655 8.7655 9.3428 9.3428 9.4972 9.4972 10.1663 10.1663 10.5967 10.5967 10.8419 10.8419 11.0971 11.0971 11.8224 11.8224 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3758 0.1207 ( 8193 PWs) bands (ev): -14.0878 -14.0878 -14.0872 -14.0872 -14.0845 -14.0845 -14.0838 -14.0838 -14.0629 -14.0629 -14.0619 -14.0619 -14.0537 -14.0537 -14.0527 -14.0527 -13.0621 -13.0621 -13.0606 -13.0606 -13.0550 -13.0550 -13.0546 -13.0546 -13.0442 -13.0442 -13.0417 -13.0417 -13.0297 -13.0297 -13.0280 -13.0280 -13.0192 -13.0192 -13.0179 -13.0179 -13.0086 -13.0086 -13.0082 -13.0082 -5.1402 -5.1402 -5.0349 -5.0349 -4.7291 -4.7291 -4.6197 -4.6197 0.0786 0.0786 0.3194 0.3194 1.2199 1.2199 1.3815 1.3815 4.0729 4.0729 4.1899 4.1899 4.5808 4.5808 4.8144 4.8144 5.0287 5.0287 5.5056 5.5056 5.7799 5.7799 6.2209 6.2209 6.5125 6.5125 6.7116 6.7116 7.1619 7.1619 7.2792 7.2792 9.3182 9.3182 9.6890 9.6890 9.9042 9.9042 10.0399 10.0399 10.5133 10.5133 10.6983 10.6983 11.1020 11.1020 11.3720 11.3720 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 8182 PWs) bands (ev): -14.0879 -14.0879 -14.0859 -14.0859 -14.0852 -14.0852 -14.0827 -14.0827 -14.0621 -14.0621 -14.0598 -14.0598 -14.0553 -14.0553 -14.0547 -14.0547 -13.0595 -13.0595 -13.0563 -13.0563 -13.0551 -13.0551 -13.0529 -13.0529 -13.0455 -13.0455 -13.0400 -13.0400 -13.0366 -13.0366 -13.0330 -13.0330 -13.0183 -13.0183 -13.0135 -13.0135 -13.0096 -13.0096 -13.0084 -13.0084 -5.3218 -5.3218 -5.0966 -5.0966 -4.6891 -4.6891 -4.4931 -4.4931 0.1258 0.1258 0.8166 0.8166 0.9688 0.9688 1.4159 1.4159 3.5562 3.5562 4.8004 4.8004 5.0970 5.0970 5.2934 5.2934 5.3164 5.3164 5.5517 5.5517 6.0884 6.0884 6.2667 6.2667 6.5736 6.5736 6.9447 6.9447 7.0837 7.0837 7.6404 7.6404 8.3390 8.3390 9.1618 9.1618 9.4939 9.4939 9.6217 9.6217 9.9155 9.9155 10.3491 10.3491 10.4544 10.4544 11.1425 11.1425 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1207 ( 8206 PWs) bands (ev): -14.0880 -14.0880 -14.0857 -14.0857 -14.0853 -14.0853 -14.0828 -14.0828 -14.0622 -14.0622 -14.0594 -14.0594 -14.0561 -14.0561 -14.0542 -14.0542 -13.0594 -13.0594 -13.0565 -13.0565 -13.0550 -13.0550 -13.0529 -13.0529 -13.0455 -13.0455 -13.0397 -13.0397 -13.0366 -13.0366 -13.0335 -13.0335 -13.0175 -13.0175 -13.0139 -13.0139 -13.0094 -13.0094 -13.0086 -13.0086 -5.2783 -5.2783 -5.1707 -5.1707 -4.6217 -4.6217 -4.5288 -4.5288 0.2539 0.2539 0.5838 0.5838 1.0772 1.0772 1.3057 1.3057 3.9832 3.9832 4.8103 4.8103 4.9149 4.9149 5.1749 5.1749 5.4213 5.4213 5.7671 5.7671 5.9891 5.9891 6.0905 6.0905 6.3487 6.3487 6.5689 6.5689 7.2170 7.2170 7.4672 7.4672 8.6703 8.6703 9.1585 9.1585 9.7779 9.7779 9.9022 9.9022 10.2661 10.2661 10.4601 10.4601 10.6261 10.6261 11.0083 11.0083 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1879-0.0000 ( 8194 PWs) bands (ev): -14.0882 -14.0882 -14.0862 -14.0862 -14.0851 -14.0851 -14.0830 -14.0830 -14.0621 -14.0621 -14.0595 -14.0595 -14.0560 -14.0560 -14.0539 -14.0539 -13.0607 -13.0607 -13.0574 -13.0574 -13.0556 -13.0556 -13.0539 -13.0539 -13.0452 -13.0452 -13.0393 -13.0393 -13.0363 -13.0363 -13.0318 -13.0318 -13.0177 -13.0177 -13.0139 -13.0139 -13.0093 -13.0093 -13.0082 -13.0082 -5.1914 -5.1914 -4.9820 -4.9820 -4.6567 -4.6567 -4.4783 -4.4783 0.2247 0.2247 1.0094 1.0094 1.0581 1.0581 1.3446 1.3446 3.5833 3.5833 3.7420 3.7420 3.9599 3.9599 4.7359 4.7359 5.0870 5.0870 5.6496 5.6496 5.7634 5.7634 6.2447 6.2447 6.3282 6.3282 6.7338 6.7338 6.8608 6.8608 7.1935 7.1935 8.6178 8.6178 9.4135 9.4135 9.6947 9.6947 10.0054 10.0054 10.5665 10.5665 11.2362 11.2362 11.3537 11.3537 11.9004 11.9004 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1879 0.1207 ( 8198 PWs) bands (ev): -14.0882 -14.0882 -14.0861 -14.0861 -14.0851 -14.0851 -14.0831 -14.0831 -14.0620 -14.0620 -14.0595 -14.0595 -14.0559 -14.0559 -14.0540 -14.0540 -13.0604 -13.0604 -13.0579 -13.0579 -13.0555 -13.0555 -13.0537 -13.0537 -13.0448 -13.0448 -13.0399 -13.0399 -13.0356 -13.0356 -13.0327 -13.0327 -13.0168 -13.0168 -13.0140 -13.0140 -13.0093 -13.0093 -13.0086 -13.0086 -5.1514 -5.1514 -5.0521 -5.0521 -4.5941 -4.5941 -4.5102 -4.5102 0.3649 0.3649 0.7203 0.7203 1.1638 1.1638 1.2974 1.2974 3.6690 3.6690 3.8044 3.8044 4.3487 4.3487 4.6691 4.6691 4.9404 4.9404 5.3539 5.3539 5.9068 5.9068 6.1320 6.1320 6.2268 6.2268 6.3865 6.3865 6.9681 6.9681 7.2147 7.2147 9.2431 9.2431 9.5488 9.5488 9.7839 9.7839 10.0576 10.0576 10.5948 10.5948 11.0996 11.0996 11.3272 11.3272 11.4716 11.4716 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3758-0.0000 ( 8183 PWs) bands (ev): -14.0882 -14.0882 -14.0873 -14.0873 -14.0845 -14.0845 -14.0838 -14.0838 -14.0619 -14.0619 -14.0590 -14.0590 -14.0564 -14.0564 -14.0533 -14.0533 -13.0623 -13.0623 -13.0593 -13.0593 -13.0567 -13.0567 -13.0557 -13.0557 -13.0447 -13.0447 -13.0390 -13.0390 -13.0349 -13.0349 -13.0300 -13.0300 -13.0168 -13.0168 -13.0144 -13.0144 -13.0084 -13.0084 -13.0078 -13.0078 -4.8947 -4.8947 -4.7225 -4.7225 -4.6738 -4.6738 -4.5192 -4.5192 0.4321 0.4321 0.7931 0.7931 1.3781 1.3781 1.4318 1.4318 3.0820 3.0820 3.4618 3.4618 3.7107 3.7107 4.0566 4.0566 4.3898 4.3898 4.8650 4.8650 5.0336 5.0336 5.5714 5.5714 5.6812 5.6812 6.0784 6.0784 6.6438 6.6438 6.8155 6.8155 9.0556 9.0556 10.2740 10.2740 10.9847 10.9847 11.1806 11.1806 11.8879 11.8879 11.9521 11.9521 12.2390 12.2390 12.5397 12.5397 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3758 0.1207 ( 8185 PWs) bands (ev): -14.0882 -14.0882 -14.0873 -14.0873 -14.0845 -14.0845 -14.0838 -14.0838 -14.0615 -14.0615 -14.0599 -14.0599 -14.0554 -14.0554 -14.0538 -14.0538 -13.0618 -13.0618 -13.0602 -13.0602 -13.0563 -13.0563 -13.0555 -13.0555 -13.0437 -13.0437 -13.0405 -13.0405 -13.0340 -13.0340 -13.0314 -13.0314 -13.0154 -13.0154 -13.0140 -13.0140 -13.0087 -13.0087 -13.0084 -13.0084 -4.8677 -4.8677 -4.7964 -4.7964 -4.6044 -4.6044 -4.5418 -4.5418 0.5282 0.5282 0.7155 0.7155 1.3500 1.3500 1.3848 1.3848 3.1880 3.1880 3.3971 3.3971 3.8023 3.8023 4.0551 4.0551 4.4151 4.4151 4.8149 4.8149 4.9859 4.9859 5.4805 5.4805 5.7986 5.7986 6.1460 6.1460 6.4874 6.4874 6.7580 6.7580 9.6751 9.6751 10.2222 10.2222 10.8837 10.8837 11.0783 11.0783 11.1882 11.1882 11.5374 11.5374 12.2750 12.2750 12.3807 12.3807 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 8190 PWs) bands (ev): -14.0868 -14.0868 -14.0868 -14.0868 -14.0839 -14.0839 -14.0839 -14.0839 -14.0592 -14.0592 -14.0592 -14.0592 -14.0561 -14.0561 -14.0561 -14.0561 -13.0568 -13.0568 -13.0568 -13.0568 -13.0544 -13.0544 -13.0544 -13.0544 -13.0422 -13.0422 -13.0422 -13.0422 -13.0361 -13.0361 -13.0361 -13.0361 -13.0138 -13.0138 -13.0138 -13.0138 -13.0093 -13.0093 -13.0093 -13.0093 -4.8362 -4.8362 -4.8362 -4.8362 -4.7820 -4.7820 -4.7820 -4.7820 0.2048 0.2048 0.2048 0.2048 0.8240 0.8240 0.8240 0.8240 4.3326 4.3326 4.3326 4.3326 5.5872 5.5872 5.5872 5.5872 5.7151 5.7151 5.7151 5.7151 6.1599 6.1599 6.1599 6.1599 6.8321 6.8321 6.8321 6.8321 7.0579 7.0579 7.0579 7.0579 8.8281 8.8281 8.8281 8.8281 9.1727 9.1727 9.1727 9.1727 9.5829 9.5829 9.5829 9.5829 10.3200 10.3200 10.3200 10.3200 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1207 ( 8202 PWs) bands (ev): -14.0867 -14.0867 -14.0867 -14.0867 -14.0840 -14.0840 -14.0840 -14.0840 -14.0591 -14.0591 -14.0591 -14.0591 -14.0561 -14.0561 -14.0561 -14.0561 -13.0568 -13.0568 -13.0568 -13.0568 -13.0544 -13.0544 -13.0544 -13.0544 -13.0418 -13.0418 -13.0418 -13.0418 -13.0367 -13.0367 -13.0367 -13.0367 -13.0129 -13.0129 -13.0129 -13.0129 -13.0100 -13.0100 -13.0100 -13.0100 -4.8230 -4.8230 -4.8230 -4.8230 -4.7959 -4.7959 -4.7959 -4.7959 0.3369 0.3369 0.3369 0.3369 0.6415 0.6415 0.6415 0.6415 4.7158 4.7158 4.7158 4.7158 5.4207 5.4207 5.4207 5.4207 5.7175 5.7175 5.7175 5.7175 5.9067 5.9067 5.9067 5.9067 6.7682 6.7682 6.7682 6.7682 6.9333 6.9333 6.9334 6.9334 9.0561 9.0561 9.0561 9.0561 9.3190 9.3190 9.3190 9.3190 9.8135 9.8135 9.8135 9.8135 10.1555 10.1555 10.1555 10.1555 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1879 0.0000 ( 8174 PWs) bands (ev): -14.0878 -14.0878 -14.0860 -14.0860 -14.0848 -14.0848 -14.0837 -14.0837 -14.0601 -14.0601 -14.0578 -14.0578 -14.0572 -14.0572 -14.0553 -14.0553 -13.0584 -13.0584 -13.0575 -13.0575 -13.0565 -13.0565 -13.0547 -13.0547 -13.0436 -13.0436 -13.0403 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1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.1879 0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0858 -14.0858 -14.0851 -14.0851 -14.0838 -14.0838 -14.0600 -14.0600 -14.0577 -14.0577 -14.0573 -14.0573 -14.0554 -14.0554 -13.0581 -13.0581 -13.0576 -13.0576 -13.0569 -13.0569 -13.0546 -13.0546 -13.0429 -13.0429 -13.0394 -13.0394 -13.0373 -13.0373 -13.0357 -13.0357 -13.0130 -13.0130 -13.0122 -13.0122 -13.0103 -13.0103 -13.0090 -13.0090 -4.7463 -4.7463 -4.7458 -4.7458 -4.7235 -4.7235 -4.7231 -4.7231 0.5463 0.5463 0.5493 0.5493 0.8130 0.8130 0.8136 0.8136 4.1576 4.1576 4.2001 4.2001 4.3326 4.3326 4.4113 4.4113 5.0210 5.0210 5.1438 5.1438 5.6118 5.6118 5.6910 5.6910 6.1842 6.1842 6.1852 6.1852 6.6830 6.6830 6.7527 6.7527 9.3868 9.3868 9.4889 9.4889 10.1074 10.1074 10.1112 10.1112 10.9268 10.9268 11.0030 11.0030 11.3372 11.3372 11.3619 11.3619 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3758 0.0000 ( 8206 PWs) bands (ev): -14.0880 -14.0880 -14.0869 -14.0869 -14.0849 -14.0849 -14.0843 -14.0843 -14.0599 -14.0599 -14.0588 -14.0588 -14.0561 -14.0561 -14.0553 -14.0553 -13.0602 -13.0602 -13.0599 -13.0599 -13.0582 -13.0582 -13.0571 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.3758 0.1207 ( 8198 PWs) bands (ev): -14.0879 -14.0879 -14.0869 -14.0869 -14.0850 -14.0850 -14.0844 -14.0844 -14.0598 -14.0598 -14.0588 -14.0588 -14.0562 -14.0562 -14.0554 -14.0554 -13.0600 -13.0600 -13.0598 -13.0598 -13.0585 -13.0585 -13.0571 -13.0571 -13.0420 -13.0420 -13.0404 -13.0404 -13.0354 -13.0354 -13.0348 -13.0348 -13.0126 -13.0126 -13.0122 -13.0122 -13.0089 -13.0089 -13.0083 -13.0083 -4.6120 -4.6120 -4.6117 -4.6117 -4.6008 -4.6008 -4.6006 -4.6006 1.0132 1.0132 1.0176 1.0176 1.1448 1.1448 1.1483 1.1483 3.2017 3.2017 3.2184 3.2184 3.5562 3.5562 3.5876 3.5876 4.1496 4.1496 4.1761 4.1761 4.6089 4.6089 4.6462 4.6462 5.9575 5.9575 5.9755 5.9755 6.4705 6.4705 6.4973 6.4973 10.0671 10.0671 10.1422 10.1422 10.6276 10.6276 10.6761 10.6761 12.1577 12.1577 12.1665 12.1665 12.2730 12.2730 12.2804 12.2804 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 0.0000 0.0000 0.0000 0.0000 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 0.1879-0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0871 -14.0871 -14.0849 -14.0849 -14.0841 -14.0841 -14.0641 -14.0641 -14.0633 -14.0633 -14.0540 -14.0540 -14.0529 -14.0529 -13.0611 -13.0611 -13.0596 -13.0596 -13.0559 -13.0559 -13.0552 -13.0552 -13.0441 -13.0441 -13.0427 -13.0427 -13.0315 -13.0315 -13.0285 -13.0285 -13.0209 -13.0209 -13.0207 -13.0207 -13.0084 -13.0084 -13.0060 -13.0060 -5.6368 -5.6368 -5.4904 -5.4904 -4.6982 -4.6982 -4.5077 -4.5077 0.3561 0.3561 0.8208 0.8208 1.8997 1.8997 2.1938 2.1938 3.6185 3.6185 4.5216 4.5216 4.8565 4.8565 5.0505 5.0505 5.2814 5.2814 5.5252 5.5252 5.9482 5.9482 6.1812 6.1812 6.3974 6.3974 6.6855 6.6855 7.0566 7.0566 7.3133 7.3133 9.5177 9.5177 9.8766 9.8766 10.4015 10.4015 10.5631 10.5631 10.7073 10.7073 10.9200 10.9200 11.0352 11.0352 11.6977 11.6977 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 0.0000 0.0000 0.0000 0.0000 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 0.3758-0.1207 ( 8216 PWs) bands (ev): -14.0870 -14.0870 -14.0867 -14.0867 -14.0850 -14.0850 -14.0846 -14.0846 -14.0631 -14.0631 -14.0628 -14.0628 -14.0529 -14.0529 -14.0525 -14.0525 -13.0611 -13.0611 -13.0605 -13.0605 -13.0557 -13.0557 -13.0553 -13.0553 -13.0428 -13.0428 -13.0423 -13.0423 -13.0283 -13.0283 -13.0272 -13.0272 -13.0202 -13.0202 -13.0202 -13.0202 -13.0083 -13.0083 -13.0074 -13.0074 -5.2516 -5.2516 -5.1363 -5.1363 -4.7961 -4.7961 -4.6719 -4.6719 -0.0935 -0.0935 0.1604 0.1604 1.1089 1.1089 1.3116 1.3116 4.2365 4.2365 4.9883 4.9883 5.3861 5.3861 5.4841 5.4841 5.6502 5.6502 5.9475 5.9475 6.1023 6.1023 6.2645 6.2645 6.8707 6.8707 7.0434 7.0434 7.6196 7.6196 7.7397 7.7397 8.8088 8.8088 9.1590 9.1590 9.4811 9.4811 9.5855 9.5855 9.8086 9.8086 10.0676 10.0676 10.4805 10.4805 10.9282 10.9282 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1879-0.1207 ( 8195 PWs) bands (ev): -14.0882 -14.0882 -14.0869 -14.0869 -14.0847 -14.0847 -14.0833 -14.0833 -14.0638 -14.0638 -14.0621 -14.0621 -14.0544 -14.0544 -14.0531 -14.0531 -13.0615 -13.0615 -13.0592 -13.0592 -13.0551 -13.0551 -13.0538 -13.0538 -13.0458 -13.0458 -13.0415 -13.0415 -13.0315 -13.0315 -13.0302 -13.0302 -13.0201 -13.0201 -13.0185 -13.0185 -13.0086 -13.0086 -13.0072 -13.0072 -5.5029 -5.5029 -5.3668 -5.3668 -4.6496 -4.6496 -4.4856 -4.4856 0.3690 0.3690 0.8117 0.8117 1.7391 1.7391 1.9310 1.9310 3.6991 3.6991 3.9675 3.9675 4.2235 4.2235 4.8450 4.8450 5.0778 5.0778 5.4064 5.4064 6.1178 6.1178 6.1881 6.1881 6.8573 6.8573 6.9208 6.9208 7.2044 7.2044 7.3552 7.3552 9.3055 9.3055 9.4218 9.4218 9.9599 9.9599 10.1718 10.1718 10.5308 10.5308 11.0237 11.0237 11.3843 11.3843 11.5937 11.5937 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.3758-0.1207 ( 8193 PWs) bands (ev): -14.0878 -14.0878 -14.0872 -14.0872 -14.0845 -14.0845 -14.0838 -14.0838 -14.0629 -14.0629 -14.0619 -14.0619 -14.0537 -14.0537 -14.0527 -14.0527 -13.0621 -13.0621 -13.0606 -13.0606 -13.0550 -13.0550 -13.0546 -13.0546 -13.0442 -13.0442 -13.0417 -13.0417 -13.0297 -13.0297 -13.0280 -13.0280 -13.0192 -13.0192 -13.0179 -13.0179 -13.0086 -13.0086 -13.0082 -13.0082 -5.1402 -5.1402 -5.0349 -5.0349 -4.7291 -4.7291 -4.6197 -4.6197 0.0786 0.0786 0.3194 0.3194 1.2199 1.2199 1.3815 1.3815 4.0729 4.0729 4.1899 4.1899 4.5808 4.5808 4.8144 4.8144 5.0287 5.0287 5.5056 5.5056 5.7799 5.7799 6.2209 6.2209 6.5125 6.5125 6.7116 6.7116 7.1619 7.1619 7.2792 7.2792 9.3182 9.3182 9.6890 9.6890 9.9042 9.9042 10.0399 10.0399 10.5133 10.5133 10.6983 10.6983 11.1020 11.1020 11.3720 11.3720 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 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.1879-0.1207 ( 8198 PWs) bands (ev): -14.0882 -14.0882 -14.0861 -14.0861 -14.0851 -14.0851 -14.0831 -14.0831 -14.0620 -14.0620 -14.0595 -14.0595 -14.0559 -14.0559 -14.0540 -14.0540 -13.0604 -13.0604 -13.0579 -13.0579 -13.0555 -13.0555 -13.0537 -13.0537 -13.0448 -13.0448 -13.0399 -13.0399 -13.0356 -13.0356 -13.0327 -13.0327 -13.0168 -13.0168 -13.0140 -13.0140 -13.0093 -13.0093 -13.0086 -13.0086 -5.1514 -5.1514 -5.0521 -5.0521 -4.5941 -4.5941 -4.5102 -4.5102 0.3649 0.3649 0.7203 0.7203 1.1638 1.1638 1.2974 1.2974 3.6690 3.6690 3.8044 3.8044 4.3487 4.3487 4.6691 4.6691 4.9404 4.9404 5.3539 5.3539 5.9068 5.9068 6.1320 6.1320 6.2268 6.2268 6.3865 6.3865 6.9682 6.9682 7.2147 7.2147 9.2431 9.2431 9.5488 9.5488 9.7839 9.7839 10.0576 10.0576 10.5948 10.5948 11.0996 11.0996 11.3272 11.3272 11.4716 11.4716 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 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3758-0.1207 ( 8185 PWs) bands (ev): -14.0882 -14.0882 -14.0873 -14.0873 -14.0845 -14.0845 -14.0838 -14.0838 -14.0615 -14.0615 -14.0599 -14.0599 -14.0554 -14.0554 -14.0538 -14.0538 -13.0618 -13.0618 -13.0602 -13.0602 -13.0563 -13.0563 -13.0555 -13.0555 -13.0437 -13.0437 -13.0405 -13.0405 -13.0340 -13.0340 -13.0314 -13.0314 -13.0154 -13.0154 -13.0140 -13.0140 -13.0087 -13.0087 -13.0084 -13.0084 -4.8677 -4.8677 -4.7964 -4.7964 -4.6044 -4.6044 -4.5418 -4.5418 0.5282 0.5282 0.7155 0.7155 1.3500 1.3500 1.3848 1.3848 3.1880 3.1880 3.3971 3.3971 3.8023 3.8023 4.0551 4.0551 4.4151 4.4151 4.8149 4.8149 4.9859 4.9859 5.4805 5.4805 5.7986 5.7986 6.1459 6.1459 6.4874 6.4874 6.7580 6.7580 9.6751 9.6751 10.2222 10.2222 10.8837 10.8837 11.0783 11.0783 11.1882 11.1882 11.5374 11.5374 12.2750 12.2750 12.3807 12.3808 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 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.1879-0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0858 -14.0858 -14.0851 -14.0851 -14.0838 -14.0838 -14.0600 -14.0600 -14.0577 -14.0577 -14.0573 -14.0573 -14.0554 -14.0554 -13.0581 -13.0581 -13.0576 -13.0576 -13.0569 -13.0569 -13.0546 -13.0546 -13.0429 -13.0429 -13.0394 -13.0394 -13.0373 -13.0373 -13.0357 -13.0357 -13.0130 -13.0130 -13.0122 -13.0122 -13.0103 -13.0103 -13.0090 -13.0090 -4.7463 -4.7463 -4.7458 -4.7458 -4.7235 -4.7235 -4.7231 -4.7231 0.5463 0.5463 0.5493 0.5493 0.8130 0.8130 0.8136 0.8136 4.1576 4.1576 4.2001 4.2001 4.3326 4.3326 4.4113 4.4113 5.0210 5.0210 5.1438 5.1438 5.6118 5.6118 5.6910 5.6910 6.1842 6.1842 6.1852 6.1852 6.6830 6.6830 6.7527 6.7527 9.3868 9.3868 9.4889 9.4889 10.1074 10.1074 10.1112 10.1112 10.9268 10.9268 11.0030 11.0030 11.3371 11.3371 11.3619 11.3619 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 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.3758-0.1207 ( 8198 PWs) bands (ev): -14.0879 -14.0879 -14.0869 -14.0869 -14.0850 -14.0850 -14.0844 -14.0844 -14.0598 -14.0598 -14.0588 -14.0588 -14.0562 -14.0562 -14.0554 -14.0554 -13.0600 -13.0600 -13.0598 -13.0598 -13.0585 -13.0585 -13.0571 -13.0571 -13.0420 -13.0420 -13.0404 -13.0404 -13.0354 -13.0354 -13.0348 -13.0348 -13.0126 -13.0126 -13.0122 -13.0122 -13.0089 -13.0089 -13.0083 -13.0083 -4.6120 -4.6120 -4.6117 -4.6117 -4.6008 -4.6008 -4.6006 -4.6006 1.0132 1.0132 1.0176 1.0176 1.1448 1.1448 1.1483 1.1483 3.2017 3.2017 3.2184 3.2184 3.5562 3.5562 3.5876 3.5876 4.1496 4.1496 4.1761 4.1761 4.6089 4.6089 4.6462 4.6462 5.9575 5.9575 5.9755 5.9755 6.4705 6.4705 6.4973 6.4973 10.0670 10.0670 10.1422 10.1422 10.6276 10.6276 10.6761 10.6761 12.1577 12.1577 12.1665 12.1665 12.2730 12.2730 12.2804 12.2804 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 0.0000 0.0000 0.0000 0.0000 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 8.0590 ev ! total energy = -735.21377039 Ry Harris-Foulkes estimate = -735.21377039 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.90108626 Ry hartree contribution = 176.98870760 Ry xc contribution = -217.96167706 Ry ewald contribution = -437.33971467 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SnSe.save init_run : 4.45s CPU 4.57s WALL ( 1 calls) electrons : 130.88s CPU 132.46s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 4.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 113.20s CPU 114.49s WALL ( 10 calls) sum_band : 17.04s CPU 17.27s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.55s CPU 0.56s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 672 calls) cegterg : 111.33s CPU 112.51s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.68s WALL ( 320 calls) addusdens : 0.22s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 72.41s CPU 73.67s WALL ( 1199 calls) s_psi : 4.71s CPU 4.65s WALL ( 1199 calls) g_psi : 0.06s CPU 0.06s WALL ( 847 calls) cdiaghg : 28.00s CPU 28.05s WALL ( 1135 calls) cegterg:over : 3.75s CPU 3.78s WALL ( 847 calls) cegterg:upda : 2.06s CPU 2.08s WALL ( 847 calls) cegterg:last : 0.91s CPU 0.97s WALL ( 320 calls) cdiaghg:chol : 1.01s CPU 0.99s WALL ( 1135 calls) cdiaghg:inve : 0.68s CPU 0.69s WALL ( 1135 calls) cdiaghg:para : 1.87s CPU 1.83s WALL ( 2270 calls) Called by h_psi: h_psi:vloc : 66.18s CPU 67.30s WALL ( 1199 calls) h_psi:vnl : 6.09s CPU 6.24s WALL ( 1199 calls) add_vuspsi : 2.98s CPU 3.06s WALL ( 1199 calls) General routines calbec : 4.32s CPU 4.43s WALL ( 1519 calls) fft : 0.13s CPU 0.14s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 77.96s CPU 79.27s WALL ( 370204 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 60.94s CPU 61.74s WALL ( 370588 calls) PWSCF : 2m24.74s CPU 2m29.84s WALL This run was terminated on: 9:47:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=