Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:22:10 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 55 24 6 3679 1074 152 Max 56 25 7 3686 1103 163 Sum 3993 1775 485 265071 78269 11387 bravais-lattice index = 14 lattice parameter (alat) = 8.5705 a.u. unit-cell volume = 1742.3576 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 8.570474 celldm(2)= 1.578727 celldm(3)= 1.753137 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 1.578727 0.000000 ) a(3) = ( 0.000000 0.000000 1.753137 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.633422 -0.000000 ) b(3) = ( 0.000000 0.000000 0.570406 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sn 14.00 118.71000 Sn( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7893634 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8765683 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7893634 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8765683 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7893634 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8765683 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7893634 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8765683 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1901354), wk = 0.0444444 k( 3) = ( 0.0000000 0.2111406 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2111406 0.1901354), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1901354), wk = 0.0888889 k( 7) = ( 0.2000000 0.2111406 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2111406 0.1901354), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1901354), wk = 0.0888889 k( 11) = ( 0.4000000 0.2111406 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2111406 0.1901354), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 265071 G-vectors FFT dimensions: ( 60, 90, 100) Smooth grid: 78269 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 282, 168) NL pseudopotentials 0.88 Mb ( 141, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3681) G-vector shells 0.01 Mb ( 1868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 282, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.09 Mb ( 408, 2, 168) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 139.97865, renormalised to 140.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 52.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -1246.98734583 Ry Harris-Foulkes estimate = -1247.48532409 Ry estimated scf accuracy < 0.73589623 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 4.4 total cpu time spent up to now is 43.7 secs total energy = -1246.92820383 Ry Harris-Foulkes estimate = -1247.82304577 Ry estimated scf accuracy < 2.22921392 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.3 total cpu time spent up to now is 55.1 secs total energy = -1247.31248521 Ry Harris-Foulkes estimate = -1247.31791339 Ry estimated scf accuracy < 0.01716521 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.2 total cpu time spent up to now is 74.3 secs total energy = -1247.32182599 Ry Harris-Foulkes estimate = -1247.32337307 Ry estimated scf accuracy < 0.00302765 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 3.0 total cpu time spent up to now is 84.6 secs total energy = -1247.32242059 Ry Harris-Foulkes estimate = -1247.32266399 Ry estimated scf accuracy < 0.00049871 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 2.7 total cpu time spent up to now is 94.9 secs total energy = -1247.32254424 Ry Harris-Foulkes estimate = -1247.32255230 Ry estimated scf accuracy < 0.00001865 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.0 total cpu time spent up to now is 109.1 secs total energy = -1247.32255528 Ry Harris-Foulkes estimate = -1247.32255807 Ry estimated scf accuracy < 0.00000729 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 118.5 secs total energy = -1247.32255612 Ry Harris-Foulkes estimate = -1247.32255628 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 131.3 secs total energy = -1247.32255630 Ry Harris-Foulkes estimate = -1247.32255632 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 140.1 secs total energy = -1247.32255630 Ry Harris-Foulkes estimate = -1247.32255631 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-12, avg # of iterations = 3.1 total cpu time spent up to now is 150.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9771 PWs) bands (ev): -28.7747 -28.7747 -28.7666 -28.7666 -28.7573 -28.7573 -28.7500 -28.7500 -9.8256 -9.8256 -9.8002 -9.8002 -9.7689 -9.7689 -9.7317 -9.7317 -8.4702 -8.4702 -8.4536 -8.4536 -8.3942 -8.3942 -8.3784 -8.3784 -8.3452 -8.3452 -8.3033 -8.3033 -8.2880 -8.2880 -8.2760 -8.2760 -7.7904 -7.7904 -7.7815 -7.7815 -7.7799 -7.7799 -7.7651 -7.7651 -7.7613 -7.7613 -7.7596 -7.7596 -7.7368 -7.7368 -7.7178 -7.7178 -6.7723 -6.7723 -6.7693 -6.7693 -6.7656 -6.7656 -6.7637 -6.7637 -6.7515 -6.7515 -6.7489 -6.7489 -6.7407 -6.7407 -6.7372 -6.7372 -6.7359 -6.7359 -6.7299 -6.7299 -6.7207 -6.7207 -6.7152 -6.7152 3.8593 3.8593 5.3388 5.3388 5.8237 5.8237 6.0228 6.0228 8.2556 8.2556 8.8433 8.8433 9.0592 9.0592 9.2464 9.2464 9.3947 9.3947 9.4096 9.4096 9.5157 9.5157 9.6497 9.6497 9.8801 9.8801 9.9292 9.9292 10.0565 10.0565 10.0660 10.0660 10.2536 10.2536 10.4178 10.4178 10.6069 10.6069 10.6864 10.6864 10.8085 10.8085 10.9212 10.9212 11.1159 11.1159 11.2235 11.2235 11.2868 11.2868 11.4983 11.4983 11.5339 11.5339 12.6170 12.6170 12.6273 12.6273 12.9852 12.9852 13.0432 13.0432 13.2769 13.2769 13.9841 13.9841 14.7164 14.7164 14.7995 14.7995 14.8606 14.8606 15.4771 15.4771 15.7512 15.7512 15.8211 15.8211 16.1214 16.1214 16.1915 16.1915 16.2359 16.2359 16.4603 16.4603 16.5050 16.5050 16.6097 16.6097 16.7556 16.7556 17.0436 17.0436 17.1900 17.1900 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1428 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1901 ( 9799 PWs) bands (ev): -28.7732 -28.7732 -28.7694 -28.7694 -28.7548 -28.7548 -28.7514 -28.7514 -9.8215 -9.8215 -9.8101 -9.8101 -9.7560 -9.7560 -9.7387 -9.7387 -8.4677 -8.4677 -8.4599 -8.4599 -8.3958 -8.3958 -8.3909 -8.3909 -8.3235 -8.3235 -8.3049 -8.3049 -8.2848 -8.2848 -8.2785 -8.2785 -7.7904 -7.7904 -7.7845 -7.7845 -7.7810 -7.7810 -7.7741 -7.7741 -7.7514 -7.7514 -7.7484 -7.7484 -7.7382 -7.7382 -7.7277 -7.7277 -6.7731 -6.7731 -6.7690 -6.7690 -6.7649 -6.7649 -6.7630 -6.7630 -6.7522 -6.7522 -6.7515 -6.7515 -6.7380 -6.7380 -6.7368 -6.7368 -6.7342 -6.7342 -6.7264 -6.7264 -6.7237 -6.7237 -6.7186 -6.7186 4.1341 4.1341 4.8228 4.8228 5.9005 5.9005 6.0364 6.0364 8.5705 8.5705 8.9331 8.9331 8.9718 8.9718 9.1585 9.1585 9.3502 9.3502 9.3870 9.3870 9.4698 9.4698 9.5223 9.5223 9.8443 9.8443 9.9039 9.9039 10.0539 10.0539 10.1399 10.1399 10.2700 10.2700 10.4224 10.4224 10.5659 10.5659 10.6491 10.6491 10.8207 10.8207 10.8982 10.8982 11.1735 11.1735 11.2886 11.2886 11.3169 11.3169 11.7595 11.7595 12.0624 12.0624 12.2275 12.2275 12.8452 12.8452 13.0339 13.0339 13.2751 13.2751 13.4055 13.4055 13.9512 13.9512 14.0265 14.0265 14.5860 14.5860 14.7504 14.7504 14.7633 14.7633 15.0422 15.0422 15.8391 15.8391 15.9429 15.9429 16.0324 16.0324 16.1584 16.1584 16.4423 16.4423 16.6947 16.6947 16.8216 16.8216 16.9260 16.9260 17.2618 17.2618 17.4092 17.4092 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6512 0.6512 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2111-0.0000 ( 9808 PWs) bands (ev): -28.7704 -28.7704 -28.7625 -28.7625 -28.7617 -28.7617 -28.7542 -28.7542 -9.8101 -9.8101 -9.7837 -9.7837 -9.7797 -9.7797 -9.7474 -9.7474 -8.4355 -8.4355 -8.4230 -8.4230 -8.3880 -8.3880 -8.3791 -8.3791 -8.3438 -8.3438 -8.3320 -8.3320 -8.3173 -8.3173 -8.3017 -8.3017 -7.7903 -7.7903 -7.7842 -7.7842 -7.7697 -7.7697 -7.7653 -7.7653 -7.7593 -7.7593 -7.7558 -7.7558 -7.7397 -7.7397 -7.7267 -7.7267 -6.7704 -6.7704 -6.7681 -6.7681 -6.7662 -6.7662 -6.7647 -6.7647 -6.7530 -6.7530 -6.7508 -6.7508 -6.7380 -6.7380 -6.7358 -6.7358 -6.7323 -6.7323 -6.7310 -6.7310 -6.7226 -6.7226 -6.7178 -6.7178 4.1708 4.1708 4.8970 4.8970 5.9170 5.9170 6.0274 6.0274 8.2643 8.2643 8.7064 8.7064 8.9399 8.9399 9.0755 9.0755 9.3526 9.3526 9.3701 9.3701 9.5211 9.5211 9.6277 9.6277 9.7451 9.7451 9.8347 9.8347 9.9678 9.9678 10.0260 10.0260 10.3710 10.3710 10.5132 10.5132 10.6922 10.6922 10.6970 10.6970 10.7883 10.7883 10.8735 10.8735 11.1369 11.1369 11.2104 11.2104 11.3214 11.3214 11.4124 11.4124 12.3508 12.3508 12.4629 12.4629 12.6235 12.6235 13.4389 13.4389 13.8172 13.8172 14.0843 14.0843 14.2546 14.2546 14.5751 14.5751 14.7304 14.7304 14.7769 14.7769 15.1648 15.1648 15.3352 15.3352 15.4037 15.4037 15.7086 15.7086 15.9628 15.9628 16.0762 16.0762 16.2142 16.2142 16.2777 16.2777 16.6755 16.6755 16.8915 16.8915 17.1586 17.1586 17.2940 17.2940 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2111 0.1901 ( 9803 PWs) bands (ev): -28.7692 -28.7692 -28.7661 -28.7661 -28.7582 -28.7582 -28.7553 -28.7553 -9.8066 -9.8066 -9.7967 -9.7967 -9.7652 -9.7652 -9.7523 -9.7523 -8.4357 -8.4357 -8.4303 -8.4303 -8.3882 -8.3882 -8.3839 -8.3839 -8.3386 -8.3386 -8.3317 -8.3317 -8.3089 -8.3089 -8.3001 -8.3001 -7.7887 -7.7887 -7.7862 -7.7862 -7.7730 -7.7730 -7.7697 -7.7697 -7.7576 -7.7576 -7.7498 -7.7498 -7.7390 -7.7390 -7.7303 -7.7303 -6.7701 -6.7701 -6.7680 -6.7680 -6.7662 -6.7662 -6.7642 -6.7642 -6.7537 -6.7537 -6.7518 -6.7518 -6.7377 -6.7377 -6.7366 -6.7366 -6.7315 -6.7315 -6.7288 -6.7288 -6.7233 -6.7233 -6.7191 -6.7191 4.3969 4.3969 4.8219 4.8219 5.6877 5.6877 5.8719 5.8719 8.5476 8.5476 8.7163 8.7163 8.9132 8.9132 9.0011 9.0011 9.2989 9.2989 9.4334 9.4334 9.5093 9.5093 9.5722 9.5722 9.7305 9.7305 9.7947 9.7947 10.0206 10.0206 10.0443 10.0443 10.4423 10.4423 10.5435 10.5435 10.6392 10.6392 10.7043 10.7043 10.8478 10.8478 11.0204 11.0204 11.1394 11.1394 11.2620 11.2620 11.4670 11.4670 11.7153 11.7153 12.1800 12.1800 12.7465 12.7465 12.9409 12.9409 13.0087 13.0087 13.3198 13.3198 13.4513 13.4513 14.0550 14.0550 14.5326 14.5326 14.6159 14.6159 14.7432 14.7432 14.7898 14.7898 15.1875 15.1875 15.7211 15.7211 15.8364 15.8364 15.8828 15.8828 16.0329 16.0329 16.4970 16.4970 16.6686 16.6686 16.9377 16.9377 17.0383 17.0383 17.1914 17.1914 17.3438 17.3438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 9811 PWs) bands (ev): -28.7735 -28.7735 -28.7670 -28.7670 -28.7564 -28.7564 -28.7505 -28.7505 -9.8250 -9.8250 -9.8042 -9.8042 -9.7680 -9.7680 -9.7383 -9.7383 -8.4736 -8.4736 -8.4593 -8.4593 -8.3852 -8.3852 -8.3802 -8.3802 -8.3479 -8.3479 -8.3233 -8.3233 -8.2890 -8.2890 -8.2750 -8.2750 -7.7901 -7.7901 -7.7829 -7.7829 -7.7756 -7.7756 -7.7697 -7.7697 -7.7568 -7.7568 -7.7552 -7.7552 -7.7402 -7.7402 -7.7271 -7.7271 -6.7713 -6.7713 -6.7684 -6.7684 -6.7658 -6.7658 -6.7578 -6.7578 -6.7539 -6.7539 -6.7497 -6.7497 -6.7410 -6.7410 -6.7383 -6.7383 -6.7344 -6.7344 -6.7283 -6.7283 -6.7239 -6.7239 -6.7195 -6.7195 4.1832 4.1832 5.5058 5.5058 5.8749 5.8749 6.0763 6.0763 8.5930 8.5930 8.8596 8.8596 8.9320 8.9320 9.1086 9.1086 9.3730 9.3730 9.4304 9.4304 9.5413 9.5413 9.6649 9.6649 9.8281 9.8281 9.9567 9.9567 10.0202 10.0202 10.1038 10.1038 10.2728 10.2728 10.5062 10.5062 10.6243 10.6243 10.6660 10.6660 10.8705 10.8705 10.9518 10.9518 11.0959 11.0959 11.2056 11.2056 11.2890 11.2890 11.4318 11.4318 11.6879 11.6879 12.0890 12.0890 12.4233 12.4233 12.6534 12.6534 12.7786 12.7786 13.2304 13.2304 13.3373 13.3373 14.0200 14.0200 14.5686 14.5686 14.7590 14.7590 14.8386 14.8386 15.4182 15.4182 15.4679 15.4679 16.0701 16.0701 16.0979 16.0979 16.4715 16.4715 16.5785 16.5785 16.7080 16.7080 16.8226 16.8226 16.9509 16.9509 17.0414 17.0414 17.5341 17.5342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1901 ( 9787 PWs) bands (ev): -28.7722 -28.7722 -28.7691 -28.7691 -28.7544 -28.7544 -28.7516 -28.7516 -9.8213 -9.8213 -9.8117 -9.8117 -9.7582 -9.7582 -9.7442 -9.7442 -8.4719 -8.4719 -8.4612 -8.4612 -8.3900 -8.3900 -8.3899 -8.3899 -8.3328 -8.3328 -8.3217 -8.3217 -8.2876 -8.2876 -8.2771 -8.2771 -7.7912 -7.7912 -7.7809 -7.7809 -7.7781 -7.7781 -7.7637 -7.7637 -7.7596 -7.7596 -7.7527 -7.7527 -7.7402 -7.7402 -7.7327 -7.7327 -6.7711 -6.7711 -6.7687 -6.7687 -6.7645 -6.7645 -6.7575 -6.7575 -6.7542 -6.7542 -6.7510 -6.7510 -6.7405 -6.7405 -6.7372 -6.7372 -6.7339 -6.7339 -6.7296 -6.7296 -6.7237 -6.7237 -6.7205 -6.7205 4.4364 4.4364 5.0588 5.0588 5.9406 5.9406 6.0698 6.0698 8.8079 8.8079 8.8819 8.8819 8.9570 8.9570 9.0463 9.0463 9.3553 9.3553 9.3993 9.3993 9.4558 9.4558 9.6586 9.6586 9.7859 9.7859 9.9165 9.9165 10.0557 10.0557 10.1255 10.1255 10.2787 10.2787 10.5727 10.5727 10.6120 10.6120 10.6629 10.6629 10.7775 10.7775 10.9680 10.9680 11.0778 11.0778 11.1878 11.1878 11.5378 11.5378 11.7139 11.7139 11.9468 11.9468 12.1391 12.1391 12.3557 12.3557 12.4219 12.4219 12.9392 12.9392 13.1204 13.1204 13.3130 13.3130 13.8134 13.8134 14.1917 14.1917 14.4697 14.4697 14.8548 14.8548 15.1202 15.1202 15.6374 15.6374 16.0983 16.0983 16.2189 16.2189 16.3445 16.3445 16.4918 16.4918 16.6578 16.6578 16.9270 16.9270 17.1538 17.1538 17.4699 17.4699 17.5579 17.5579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2111-0.0000 ( 9781 PWs) bands (ev): -28.7693 -28.7693 -28.7629 -28.7629 -28.7607 -28.7607 -28.7546 -28.7546 -9.8094 -9.8094 -9.7867 -9.7867 -9.7804 -9.7804 -9.7533 -9.7533 -8.4391 -8.4391 -8.4282 -8.4282 -8.3901 -8.3901 -8.3722 -8.3722 -8.3512 -8.3512 -8.3367 -8.3367 -8.3197 -8.3197 -8.3074 -8.3074 -7.7876 -7.7876 -7.7806 -7.7806 -7.7758 -7.7758 -7.7689 -7.7689 -7.7625 -7.7625 -7.7516 -7.7516 -7.7393 -7.7393 -7.7297 -7.7297 -6.7702 -6.7702 -6.7671 -6.7671 -6.7646 -6.7646 -6.7593 -6.7593 -6.7545 -6.7545 -6.7497 -6.7497 -6.7401 -6.7401 -6.7389 -6.7389 -6.7368 -6.7368 -6.7269 -6.7269 -6.7236 -6.7236 -6.7205 -6.7205 4.4621 4.4621 5.0992 5.0992 6.0113 6.0113 6.0958 6.0958 8.4611 8.4611 8.6531 8.6531 8.9013 8.9013 9.0638 9.0638 9.3249 9.3249 9.4115 9.4115 9.5229 9.5229 9.6185 9.6185 9.7084 9.7084 9.8783 9.8783 9.9499 9.9499 10.1225 10.1225 10.3271 10.3271 10.5563 10.5563 10.6050 10.6050 10.7530 10.7530 10.8641 10.8641 10.9982 10.9982 11.1092 11.1092 11.1694 11.1694 11.2232 11.2232 11.5039 11.5039 12.0667 12.0667 12.1790 12.1790 12.5008 12.5008 13.0362 13.0362 13.2762 13.2762 13.4284 13.4284 13.7432 13.7432 13.9115 13.9115 14.2932 14.2932 14.7276 14.7276 15.0182 15.0182 15.0373 15.0373 15.5219 15.5219 15.6621 15.6621 16.0768 16.0768 16.3630 16.3630 16.5812 16.5812 16.6519 16.6519 16.7298 16.7298 16.9744 16.9744 17.1702 17.1702 17.6381 17.6381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2111 0.1901 ( 9797 PWs) bands (ev): -28.7682 -28.7682 -28.7655 -28.7655 -28.7581 -28.7581 -28.7556 -28.7556 -9.8063 -9.8063 -9.7974 -9.7974 -9.7687 -9.7687 -9.7576 -9.7576 -8.4392 -8.4392 -8.4313 -8.4313 -8.3895 -8.3895 -8.3804 -8.3804 -8.3458 -8.3458 -8.3364 -8.3364 -8.3144 -8.3144 -8.3061 -8.3061 -7.7879 -7.7879 -7.7817 -7.7817 -7.7741 -7.7741 -7.7686 -7.7686 -7.7609 -7.7609 -7.7539 -7.7539 -7.7384 -7.7384 -7.7321 -7.7321 -6.7696 -6.7696 -6.7675 -6.7675 -6.7640 -6.7640 -6.7599 -6.7599 -6.7541 -6.7541 -6.7515 -6.7515 -6.7401 -6.7401 -6.7389 -6.7389 -6.7336 -6.7336 -6.7286 -6.7286 -6.7235 -6.7235 -6.7210 -6.7210 4.6653 4.6653 5.0348 5.0348 5.8239 5.8239 5.9680 5.9680 8.5802 8.5802 8.6323 8.6323 8.8869 8.8869 8.9857 8.9857 9.3819 9.3819 9.4456 9.4456 9.5271 9.5271 9.6215 9.6215 9.7539 9.7539 9.8618 9.8618 10.0905 10.0905 10.1532 10.1532 10.3020 10.3020 10.5564 10.5564 10.6368 10.6368 10.7596 10.7596 10.9133 10.9133 11.0190 11.0190 11.1698 11.1698 11.2262 11.2262 11.3486 11.3486 11.4672 11.4672 11.7923 11.7923 12.2520 12.2520 12.8103 12.8103 12.8930 12.8930 12.9694 12.9694 13.2475 13.2475 13.5839 13.5839 13.9226 13.9226 14.3824 14.3824 14.7416 14.7416 14.9061 14.9061 15.1865 15.1865 15.4339 15.4339 15.6923 15.6923 15.9725 15.9725 16.3422 16.3422 16.6889 16.6889 16.8488 16.8488 16.9356 16.9356 17.1035 17.1035 17.1888 17.1888 17.3950 17.3951 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9384 0.9384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 9745 PWs) bands (ev): -28.7709 -28.7709 -28.7684 -28.7684 -28.7541 -28.7541 -28.7519 -28.7519 -9.8214 -9.8214 -9.8133 -9.8133 -9.7632 -9.7632 -9.7522 -9.7522 -8.4765 -8.4765 -8.4703 -8.4703 -8.3793 -8.3793 -8.3683 -8.3683 -8.3596 -8.3596 -8.3519 -8.3519 -8.2866 -8.2866 -8.2788 -8.2788 -7.7852 -7.7852 -7.7826 -7.7826 -7.7769 -7.7769 -7.7734 -7.7734 -7.7661 -7.7661 -7.7602 -7.7602 -7.7322 -7.7322 -7.7305 -7.7305 -6.7689 -6.7689 -6.7668 -6.7668 -6.7625 -6.7625 -6.7569 -6.7569 -6.7550 -6.7550 -6.7494 -6.7494 -6.7466 -6.7466 -6.7432 -6.7432 -6.7305 -6.7305 -6.7282 -6.7282 -6.7245 -6.7245 -6.7217 -6.7217 5.0235 5.0235 5.8414 5.8414 5.8679 5.8679 5.9601 5.9601 8.4652 8.4652 8.6591 8.6591 8.9669 8.9669 8.9998 8.9998 9.4830 9.4830 9.5204 9.5204 9.7215 9.7215 9.8329 9.8329 9.9129 9.9129 10.0048 10.0048 10.0957 10.0957 10.2252 10.2252 10.3746 10.3746 10.4644 10.4644 10.5467 10.5467 10.7800 10.7800 10.8797 10.8797 10.9510 10.9510 11.0559 11.0559 11.1551 11.1551 11.2091 11.2091 11.4965 11.4965 11.6875 11.6875 11.7835 11.7835 11.9002 11.9002 12.3496 12.3496 12.4322 12.4322 12.6704 12.6704 13.0155 13.0155 13.2818 13.2818 13.4000 13.4000 13.8904 13.8904 15.1026 15.1026 15.5245 15.5245 15.6290 15.6290 15.7190 15.7190 16.2572 16.2572 16.3991 16.3991 16.4186 16.4186 16.5287 16.5287 16.6853 16.6853 16.8707 16.8707 17.4904 17.4904 17.6310 17.6311 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1901 ( 9757 PWs) bands (ev): -28.7703 -28.7703 -28.7691 -28.7691 -28.7535 -28.7535 -28.7524 -28.7524 -9.8195 -9.8195 -9.8155 -9.8155 -9.7604 -9.7604 -9.7549 -9.7549 -8.4752 -8.4752 -8.4671 -8.4671 -8.3831 -8.3831 -8.3756 -8.3756 -8.3576 -8.3576 -8.3477 -8.3477 -8.2874 -8.2874 -8.2799 -8.2799 -7.7872 -7.7872 -7.7811 -7.7811 -7.7790 -7.7790 -7.7752 -7.7752 -7.7580 -7.7580 -7.7519 -7.7519 -7.7381 -7.7381 -7.7345 -7.7345 -6.7683 -6.7683 -6.7652 -6.7652 -6.7613 -6.7613 -6.7579 -6.7579 -6.7552 -6.7552 -6.7519 -6.7519 -6.7466 -6.7466 -6.7438 -6.7438 -6.7305 -6.7305 -6.7278 -6.7278 -6.7241 -6.7241 -6.7211 -6.7211 5.2001 5.2001 5.5840 5.5840 5.9349 5.9349 5.9521 5.9521 8.2410 8.2410 8.3631 8.3631 9.2299 9.2299 9.3024 9.3024 9.4078 9.4078 9.5617 9.5617 9.6796 9.6796 9.8312 9.8312 9.9117 9.9117 9.9687 9.9687 10.1518 10.1518 10.2157 10.2157 10.3435 10.3435 10.5209 10.5209 10.6127 10.6127 10.7756 10.7756 10.9089 10.9089 10.9863 10.9863 11.0566 11.0566 11.2007 11.2007 11.2989 11.2989 11.4379 11.4379 11.6075 11.6075 11.7243 11.7243 12.0289 12.0289 12.5005 12.5005 12.6654 12.6654 12.7596 12.7596 12.8528 12.8528 13.0833 13.0833 13.4573 13.4573 13.7616 13.7616 14.8205 14.8205 14.9536 14.9536 15.6395 15.6395 15.7978 15.7978 16.2995 16.2995 16.3552 16.3552 16.6188 16.6188 16.6636 16.6636 16.9726 16.9726 17.0273 17.0273 17.4797 17.4797 17.5616 17.5616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2111-0.0000 ( 9773 PWs) bands (ev): -28.7667 -28.7667 -28.7643 -28.7643 -28.7583 -28.7583 -28.7560 -28.7560 -9.8055 -9.8055 -9.7967 -9.7967 -9.7764 -9.7764 -9.7661 -9.7661 -8.4421 -8.4421 -8.4368 -8.4368 -8.3895 -8.3895 -8.3761 -8.3761 -8.3573 -8.3573 -8.3473 -8.3473 -8.3196 -8.3196 -8.3144 -8.3144 -7.7835 -7.7835 -7.7800 -7.7800 -7.7783 -7.7783 -7.7744 -7.7744 -7.7582 -7.7582 -7.7541 -7.7541 -7.7411 -7.7411 -7.7346 -7.7346 -6.7670 -6.7670 -6.7652 -6.7652 -6.7621 -6.7621 -6.7573 -6.7573 -6.7555 -6.7555 -6.7485 -6.7485 -6.7469 -6.7469 -6.7415 -6.7415 -6.7335 -6.7335 -6.7287 -6.7287 -6.7250 -6.7250 -6.7232 -6.7232 5.2092 5.2092 5.5965 5.5965 5.9423 5.9423 6.0179 6.0179 8.5183 8.5183 8.6267 8.6267 8.6449 8.6449 8.9743 8.9743 9.5039 9.5039 9.5427 9.5427 9.6513 9.6513 9.6916 9.6916 9.8235 9.8235 9.9599 9.9599 10.1276 10.1276 10.1790 10.1790 10.3409 10.3409 10.4947 10.4947 10.6409 10.6409 10.7673 10.7673 10.8952 10.8952 11.0325 11.0325 11.0898 11.0898 11.1972 11.1972 11.2760 11.2760 11.4672 11.4672 11.5522 11.5522 11.7387 11.7387 11.8652 11.8652 12.2984 12.2984 12.5330 12.5330 12.8843 12.8843 13.4627 13.4627 13.5865 13.5865 13.7677 13.7677 14.0945 14.0945 14.8791 14.8791 14.9843 14.9843 15.2024 15.2024 15.4277 15.4277 16.3677 16.3677 16.6635 16.6635 16.8994 16.8994 16.9288 16.9288 17.1108 17.1108 17.5051 17.5051 17.5245 17.5245 17.6612 17.6613 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.2111 0.1901 ( 9775 PWs) bands (ev): -28.7662 -28.7662 -28.7650 -28.7650 -28.7576 -28.7576 -28.7565 -28.7565 -9.8039 -9.8039 -9.7997 -9.7997 -9.7731 -9.7731 -9.7682 -9.7682 -8.4418 -8.4418 -8.4342 -8.4342 -8.3868 -8.3868 -8.3756 -8.3756 -8.3617 -8.3617 -8.3491 -8.3491 -8.3207 -8.3207 -8.3155 -8.3155 -7.7835 -7.7835 -7.7797 -7.7797 -7.7737 -7.7737 -7.7712 -7.7712 -7.7583 -7.7583 -7.7535 -7.7535 -7.7443 -7.7443 -7.7380 -7.7380 -6.7667 -6.7667 -6.7650 -6.7650 -6.7613 -6.7613 -6.7583 -6.7583 -6.7545 -6.7545 -6.7505 -6.7505 -6.7457 -6.7457 -6.7429 -6.7429 -6.7318 -6.7318 -6.7286 -6.7286 -6.7256 -6.7256 -6.7228 -6.7228 5.3361 5.3361 5.5488 5.5488 5.9141 5.9141 5.9601 5.9601 8.3668 8.3668 8.4049 8.4049 8.7946 8.7946 8.9572 8.9572 9.5304 9.5304 9.6017 9.6017 9.6947 9.6947 9.7569 9.7569 9.9105 9.9105 9.9800 9.9800 10.0666 10.0666 10.1183 10.1183 10.3537 10.3537 10.5652 10.5652 10.6547 10.6547 10.7602 10.7602 10.9551 10.9551 11.0056 11.0056 11.1222 11.1222 11.1865 11.1865 11.2727 11.2727 11.3673 11.3673 11.4526 11.4526 11.5608 11.5608 12.1672 12.1672 12.4251 12.4251 12.7310 12.7310 12.8655 12.8655 13.3597 13.3597 13.4995 13.4995 13.9518 13.9518 14.1929 14.1929 14.9081 14.9081 14.9736 14.9736 15.2064 15.2064 15.3755 15.3755 16.4569 16.4569 16.5581 16.5581 16.8211 16.8211 16.9462 16.9462 17.0770 17.0770 17.2455 17.2455 17.4526 17.4526 17.4876 17.4876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6412 0.6412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.9597 ev ! total energy = -1247.32255630 Ry Harris-Foulkes estimate = -1247.32255630 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -205.76666313 Ry hartree contribution = 211.81972742 Ry xc contribution = -359.58791859 Ry ewald contribution = -893.78727481 Ry smearing contrib. (-TS) = -0.00042719 Ry convergence has been achieved in 11 iterations Writing output data file YSnPt.save init_run : 5.30s CPU 5.58s WALL ( 1 calls) electrons : 136.72s CPU 139.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 4.26s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 118.62s CPU 119.59s WALL ( 12 calls) sum_band : 15.31s CPU 16.49s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.14s WALL ( 12 calls) newd : 2.62s CPU 3.73s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 300 calls) cegterg : 115.36s CPU 116.23s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.19s WALL ( 144 calls) addusdens : 1.29s CPU 2.32s WALL ( 12 calls) Called by *egterg: h_psi : 59.90s CPU 60.76s WALL ( 645 calls) s_psi : 8.80s CPU 8.76s WALL ( 645 calls) g_psi : 0.06s CPU 0.07s WALL ( 489 calls) cdiaghg : 38.33s CPU 38.50s WALL ( 621 calls) cegterg:over : 5.18s CPU 5.13s WALL ( 489 calls) cegterg:upda : 3.04s CPU 2.97s WALL ( 489 calls) cegterg:last : 1.26s CPU 1.24s WALL ( 144 calls) cdiaghg:chol : 1.64s CPU 1.69s WALL ( 621 calls) cdiaghg:inve : 1.29s CPU 1.31s WALL ( 621 calls) cdiaghg:para : 2.80s CPU 2.86s WALL ( 1242 calls) Called by h_psi: h_psi:vloc : 46.74s CPU 47.47s WALL ( 645 calls) h_psi:vnl : 13.08s CPU 13.17s WALL ( 645 calls) add_vuspsi : 6.79s CPU 6.86s WALL ( 645 calls) General routines calbec : 8.50s CPU 8.54s WALL ( 789 calls) fft : 0.47s CPU 0.50s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 52.93s CPU 53.80s WALL ( 318664 calls) interpolate : 0.15s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 40.81s CPU 41.73s WALL ( 319126 calls) PWSCF : 2m30.35s CPU 2m38.99s WALL This run was terminated on: 9:24:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=