Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:50 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 71 26 7 3810 880 133 Max 73 27 8 3815 901 140 Sum 5129 1933 553 274553 63989 9795 bravais-lattice index = 14 lattice parameter (alat) = 12.1742 a.u. unit-cell volume = 1804.3440 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 41.0000 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)= 12.174182 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops., with inversion, found (note: 18 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 6 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s( 6) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E i 4 inversion -i -4 inversion E S6^5 6 inv. 120 deg rotation - cart. axis [1,1,1] -S6^5 -6 inv. 120 deg rotation - cart. axis [1,1,1] E S6 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] -S6 -5 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 274553 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 63989 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 232, 96) NL pseudopotentials 0.72 Mb ( 116, 408) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 3815) G-vector shells 0.01 Mb ( 924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 232, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 79.99463, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.1 secs total energy = -420.19311877 Ry Harris-Foulkes estimate = -420.49744201 Ry estimated scf accuracy < 0.52130021 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -420.14544415 Ry Harris-Foulkes estimate = -420.65153753 Ry estimated scf accuracy < 1.16206510 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 35.3 secs total energy = -420.38011113 Ry Harris-Foulkes estimate = -420.38623902 Ry estimated scf accuracy < 0.02282036 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 3.7 total cpu time spent up to now is 43.4 secs total energy = -420.38758555 Ry Harris-Foulkes estimate = -420.38789751 Ry estimated scf accuracy < 0.00082746 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 7.3 total cpu time spent up to now is 55.7 secs total energy = -420.38782474 Ry Harris-Foulkes estimate = -420.38788717 Ry estimated scf accuracy < 0.00013440 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.9 total cpu time spent up to now is 62.7 secs total energy = -420.38784060 Ry Harris-Foulkes estimate = -420.38788120 Ry estimated scf accuracy < 0.00014794 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 1.9 total cpu time spent up to now is 68.1 secs total energy = -420.38785747 Ry Harris-Foulkes estimate = -420.38786020 Ry estimated scf accuracy < 0.00001174 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.7 secs total energy = -420.38785983 Ry Harris-Foulkes estimate = -420.38786015 Ry estimated scf accuracy < 0.00000121 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 83.2 secs total energy = -420.38786009 Ry Harris-Foulkes estimate = -420.38786014 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 90.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -2.4154 -2.4154 -0.1461 -0.1461 -0.1461 -0.1461 -0.1356 -0.1356 1.3287 1.3287 1.4018 1.4018 1.4018 1.4018 3.0592 3.0592 4.2315 4.2315 4.2315 4.2315 4.3668 4.3668 4.8264 4.8264 4.8264 4.8264 5.0229 5.0229 5.3326 5.3326 5.3326 5.3326 5.5040 5.5040 5.8887 5.8887 5.8887 5.8887 6.3597 6.3597 6.3830 6.3830 6.3830 6.3830 6.4232 6.4232 6.4723 6.4723 6.4723 6.4723 6.7710 6.7710 6.7711 6.7711 6.7711 6.7711 7.0200 7.0200 7.0201 7.0201 7.1349 7.1349 7.1349 7.1349 7.4266 7.4266 8.1775 8.1775 8.2244 8.2244 8.2244 8.2244 8.5722 8.5722 9.3906 9.3906 10.0027 10.0027 10.0027 10.0027 10.4401 10.4401 10.4402 10.4402 10.5486 10.5486 11.3104 11.3104 13.5854 13.5854 13.5854 13.5854 13.8994 13.8994 14.4031 14.4031 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 0.3576 0.3576 0.3574 0.3574 0.0002 0.0002 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 0.2500 ( 8017 PWs) bands (ev): -2.1888 -2.1888 -0.6605 -0.6605 -0.0266 -0.0266 -0.0105 -0.0105 1.3611 1.3611 1.4223 1.4223 1.4287 1.4287 2.4016 2.4016 4.2179 4.2179 4.4007 4.4007 4.6290 4.6290 4.6796 4.6796 4.9759 4.9759 5.0905 5.0905 5.2792 5.2792 5.3924 5.3924 5.4631 5.4631 5.5634 5.5634 5.6471 5.6471 5.9882 5.9882 6.1291 6.1291 6.2633 6.2633 6.4464 6.4464 6.5775 6.5775 6.6811 6.6811 6.7861 6.7861 6.8794 6.8794 6.9486 6.9486 7.1226 7.1226 7.3772 7.3772 7.3997 7.3997 7.4951 7.4951 7.7523 7.7523 7.9150 7.9150 8.2864 8.2864 8.4482 8.4482 8.8478 8.8478 9.2705 9.2705 9.6433 9.6433 10.4317 10.4317 10.6706 10.6706 10.7726 10.7726 10.8490 10.8490 11.6573 11.6573 13.0285 13.0285 13.6305 13.6305 13.8645 13.8645 14.0012 14.0012 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 0.5087 0.5087 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 7960 PWs) bands (ev): -1.5455 -1.5455 -1.5455 -1.5455 0.1321 0.1321 0.1321 0.1321 1.4435 1.4435 1.4436 1.4436 1.6344 1.6344 1.6344 1.6344 4.1768 4.1768 4.1768 4.1768 4.7376 4.7376 4.7376 4.7376 4.8543 4.8543 4.8543 4.8543 5.3186 5.3186 5.3186 5.3186 5.5087 5.5087 5.5087 5.5087 6.0275 6.0275 6.0275 6.0275 6.2737 6.2737 6.2738 6.2738 6.4105 6.4105 6.4105 6.4105 6.7172 6.7172 6.7173 6.7173 7.0706 7.0706 7.0707 7.0707 7.2688 7.2688 7.2688 7.2688 7.5673 7.5673 7.5673 7.5673 8.0784 8.0784 8.0784 8.0784 8.5733 8.5733 8.5733 8.5733 9.0241 9.0241 9.0241 9.0241 9.7318 9.7318 9.7318 9.7318 11.2015 11.2015 11.2015 11.2015 11.9398 11.9398 11.9398 11.9398 12.6933 12.6933 12.6933 12.6933 13.4655 13.4655 13.4656 13.4656 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 0.2500 0.2500 ( 7980 PWs) bands (ev): -1.9646 -1.9646 -0.4837 -0.4837 -0.4748 -0.4748 0.0555 0.0555 1.2474 1.2474 1.2748 1.2748 1.5444 1.5444 1.9804 1.9804 4.2509 4.2509 4.5764 4.5764 4.7634 4.7634 4.8042 4.8042 4.9124 4.9124 5.0149 5.0149 5.0757 5.0757 5.2945 5.2945 5.4645 5.4645 5.5811 5.5811 5.8776 5.8776 6.0211 6.0211 6.1128 6.1128 6.2369 6.2369 6.3575 6.3575 6.4353 6.4353 6.6271 6.6271 6.7296 6.7296 6.9439 6.9439 7.0509 7.0509 7.2299 7.2299 7.3265 7.3265 7.5000 7.5000 7.6408 7.6408 7.9833 7.9833 8.0815 8.0815 8.5409 8.5409 8.8126 8.8126 8.8825 8.8825 9.1640 9.1640 9.7848 9.7848 10.2566 10.2566 10.9154 10.9154 11.1547 11.1547 11.3498 11.3498 12.1461 12.1461 12.5151 12.5151 12.8469 12.8469 13.5391 13.5392 13.6267 13.6267 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 0.2500-0.5000 ( 8008 PWs) bands (ev): -1.3305 -1.3305 -1.3305 -1.3305 -0.0787 -0.0787 -0.0787 -0.0787 1.3412 1.3412 1.3413 1.3413 1.4317 1.4317 1.4317 1.4317 4.4731 4.4731 4.4731 4.4731 4.7193 4.7193 4.7193 4.7193 4.8141 4.8141 4.8141 4.8141 5.1918 5.1918 5.1918 5.1918 5.6554 5.6554 5.6555 5.6555 5.9319 5.9319 5.9319 5.9319 6.2333 6.2333 6.2334 6.2334 6.4503 6.4503 6.4503 6.4503 6.7270 6.7270 6.7270 6.7270 6.9537 6.9537 6.9538 6.9538 7.4007 7.4007 7.4007 7.4007 7.5678 7.5678 7.5678 7.5678 8.2106 8.2106 8.2106 8.2106 8.8094 8.8094 8.8094 8.8094 9.5409 9.5409 9.5409 9.5409 9.6926 9.6926 9.6926 9.6926 11.3966 11.3966 11.3967 11.3967 11.7575 11.7575 11.7575 11.7575 12.6233 12.6233 12.6233 12.6233 12.9890 12.9890 12.9890 12.9890 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 = 0.0000-0.5000-0.5000 ( 8020 PWs) bands (ev): -0.7441 -0.7441 -0.7441 -0.7441 -0.7403 -0.7403 -0.7402 -0.7402 1.3142 1.3142 1.3142 1.3142 1.3401 1.3401 1.3401 1.3401 4.4822 4.4822 4.4822 4.4822 4.5185 4.5185 4.5185 4.5185 4.9041 4.9041 4.9042 4.9042 5.0576 5.0576 5.0577 5.0577 5.8476 5.8476 5.8477 5.8477 5.9291 5.9291 5.9292 5.9292 6.4248 6.4248 6.4249 6.4249 6.4409 6.4409 6.4409 6.4409 6.8567 6.8567 6.8568 6.8568 6.8840 6.8840 6.8840 6.8840 7.6036 7.6036 7.6036 7.6036 7.6137 7.6137 7.6137 7.6137 8.5392 8.5392 8.5393 8.5393 8.5814 8.5814 8.5815 8.5815 9.5973 9.5973 9.5973 9.5973 9.6840 9.6840 9.6840 9.6840 12.0927 12.0927 12.0927 12.0927 12.1437 12.1437 12.1437 12.1437 12.2868 12.2868 12.2868 12.2868 12.3573 12.3573 12.3573 12.3573 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 = 0.2500 0.2500 0.2500 ( 8003 PWs) bands (ev): -1.7431 -1.7431 -0.3468 -0.3468 -0.3006 -0.3006 -0.2960 -0.2960 1.0652 1.0652 1.0730 1.0730 1.5095 1.5095 1.6438 1.6438 4.4250 4.4250 4.4472 4.4472 4.5131 4.5131 4.8352 4.8352 4.8892 4.8892 5.0471 5.0471 5.2056 5.2056 5.2490 5.2490 5.6449 5.6449 5.6490 5.6490 5.7232 5.7232 6.0049 6.0049 6.2761 6.2761 6.3385 6.3385 6.4877 6.4877 6.5775 6.5775 6.5908 6.5908 6.9501 6.9501 6.9518 6.9518 7.1360 7.1360 7.2518 7.2518 7.4853 7.4853 7.6411 7.6411 8.0504 8.0504 8.0746 8.0746 8.1321 8.1321 8.5158 8.5158 8.6355 8.6355 8.7030 8.7030 9.2635 9.2635 9.7572 9.7572 9.8524 9.8524 11.1130 11.1130 11.9158 11.9158 11.9479 11.9479 12.1347 12.1347 12.6041 12.6041 12.6203 12.6203 12.9104 12.9104 13.6393 13.6394 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 = 0.2500 0.2500-0.5000 ( 8004 PWs) bands (ev): -1.1220 -1.1220 -1.1197 -1.1197 -0.0765 -0.0765 -0.0647 -0.0647 0.8442 0.8442 0.8565 0.8565 1.3844 1.3844 1.4185 1.4185 4.3025 4.3025 4.3329 4.3329 4.6365 4.6365 4.6920 4.6920 4.8247 4.8247 5.0143 5.0143 5.1447 5.1447 5.2102 5.2102 5.7702 5.7702 5.8637 5.8637 6.0241 6.0241 6.0772 6.0772 6.2564 6.2564 6.3548 6.3548 6.6002 6.6002 6.6244 6.6244 6.7902 6.7902 6.8374 6.8374 7.0346 7.0346 7.0901 7.0901 7.5317 7.5317 7.5330 7.5330 7.8280 7.8280 7.8620 7.8620 8.3009 8.3009 8.3206 8.3206 8.6628 8.6628 8.7535 8.7535 9.1641 9.1641 9.1910 9.1910 9.5227 9.5227 9.5801 9.5801 11.4939 11.4939 11.5005 11.5005 12.0781 12.0781 12.1275 12.1275 12.4142 12.4142 12.4230 12.4230 13.2307 13.2307 13.2538 13.2538 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 = 0.2500-0.5000-0.5000 ( 7992 PWs) bands (ev): -0.5640 -0.5640 -0.5545 -0.5545 -0.5544 -0.5544 -0.5533 -0.5533 0.9351 0.9351 0.9419 0.9419 0.9505 0.9505 0.9584 0.9584 4.3673 4.3673 4.3752 4.3752 4.3833 4.3833 4.4839 4.4839 4.8690 4.8690 5.0777 5.0777 5.1147 5.1147 5.1268 5.1268 5.9702 5.9702 6.0868 6.0868 6.1004 6.1004 6.1193 6.1193 6.5310 6.5310 6.5721 6.5721 6.6622 6.6622 6.6670 6.6670 6.9315 6.9315 6.9899 6.9899 7.0436 7.0436 7.1351 7.1351 7.6904 7.6904 7.7927 7.7927 7.8217 7.8217 7.9306 7.9306 8.2891 8.2891 8.4010 8.4010 8.4586 8.4586 8.5785 8.5785 9.5120 9.5120 9.5948 9.5948 9.6161 9.6161 9.6185 9.6185 11.2903 11.2903 11.2915 11.2915 11.3048 11.3048 11.3828 11.3828 12.8918 12.8918 12.9073 12.9073 12.9302 12.9302 12.9371 12.9371 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 =-0.5000-0.5000-0.5000 ( 8024 PWs) bands (ev): -0.2506 -0.2506 -0.2300 -0.2300 -0.2300 -0.2300 -0.2300 -0.2300 0.4505 0.4505 0.4506 0.4506 0.4506 0.4506 0.4613 0.4613 4.3046 4.3046 4.3046 4.3046 4.3046 4.3046 4.4200 4.4200 4.8964 4.8964 5.1474 5.1474 5.1474 5.1474 5.1474 5.1474 6.2449 6.2449 6.2450 6.2450 6.2450 6.2450 6.3000 6.3000 6.7543 6.7543 6.7544 6.7544 6.7544 6.7544 6.8329 6.8329 7.1895 7.1895 7.2532 7.2532 7.2532 7.2532 7.2533 7.2533 7.3257 7.3257 7.5095 7.5095 7.5095 7.5095 7.5096 7.5096 8.8970 8.8970 8.8970 8.8970 8.8970 8.8970 9.5053 9.5053 9.5413 9.5413 9.7863 9.7863 9.7864 9.7864 9.7864 9.7864 10.4176 10.4176 10.4177 10.4177 10.4177 10.4177 10.5496 10.5496 12.9383 12.9383 12.9757 12.9757 12.9757 12.9758 12.9758 12.9758 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 0.7444 0.7444 0.7441 0.7441 0.7441 0.7441 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0000 0.2500 ( 7980 PWs) bands (ev): -1.9646 -1.9646 -0.4837 -0.4837 -0.4748 -0.4748 0.0555 0.0555 1.2474 1.2474 1.2748 1.2748 1.5443 1.5443 1.9804 1.9804 4.2509 4.2509 4.5764 4.5764 4.7634 4.7634 4.8042 4.8042 4.9124 4.9124 5.0149 5.0149 5.0757 5.0757 5.2945 5.2945 5.4644 5.4644 5.5811 5.5811 5.8776 5.8776 6.0211 6.0211 6.1128 6.1128 6.2369 6.2369 6.3575 6.3575 6.4353 6.4353 6.6271 6.6271 6.7296 6.7296 6.9440 6.9440 7.0509 7.0509 7.2299 7.2299 7.3264 7.3264 7.5000 7.5000 7.6408 7.6408 7.9833 7.9833 8.0815 8.0815 8.5409 8.5409 8.8126 8.8126 8.8825 8.8825 9.1640 9.1640 9.7848 9.7848 10.2566 10.2566 10.9154 10.9154 11.1547 11.1547 11.3498 11.3498 12.1461 12.1461 12.5151 12.5151 12.8469 12.8469 13.5391 13.5391 13.6267 13.6267 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 = 0.2500-0.0000-0.5000 ( 8008 PWs) bands (ev): -1.3323 -1.3323 -1.3305 -1.3305 -0.0690 -0.0690 -0.0590 -0.0590 1.1226 1.1226 1.1424 1.1424 1.6384 1.6384 1.6977 1.6977 4.2044 4.2044 4.2137 4.2137 4.7257 4.7257 4.7641 4.7641 4.9010 4.9010 5.0306 5.0306 5.1958 5.1958 5.2261 5.2261 5.7590 5.7590 5.7752 5.7752 5.8826 5.8826 6.0821 6.0821 6.0973 6.0973 6.1749 6.1749 6.4000 6.4000 6.4994 6.4994 6.6427 6.6427 6.6686 6.6686 6.9889 6.9889 7.0396 7.0396 7.3575 7.3575 7.4035 7.4035 7.5675 7.5675 7.6035 7.6035 8.3594 8.3594 8.3856 8.3856 8.7948 8.7948 8.8067 8.8067 9.2589 9.2589 9.3334 9.3334 9.5010 9.5010 9.5761 9.5761 11.4140 11.4140 11.4288 11.4288 12.0113 12.0113 12.0689 12.0689 12.6545 12.6545 12.7355 12.7355 13.3827 13.3827 13.3836 13.3836 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 = 0.2500-0.2500 0.2500 ( 8003 PWs) bands (ev): -1.7431 -1.7431 -0.3468 -0.3468 -0.3006 -0.3006 -0.2960 -0.2960 1.0652 1.0652 1.0730 1.0730 1.5095 1.5095 1.6438 1.6438 4.4250 4.4250 4.4472 4.4472 4.5131 4.5131 4.8352 4.8352 4.8892 4.8892 5.0471 5.0471 5.2056 5.2056 5.2490 5.2490 5.6449 5.6449 5.6490 5.6490 5.7232 5.7232 6.0049 6.0049 6.2761 6.2761 6.3385 6.3385 6.4877 6.4877 6.5775 6.5775 6.5908 6.5908 6.9501 6.9501 6.9518 6.9518 7.1361 7.1361 7.2517 7.2517 7.4853 7.4853 7.6410 7.6410 8.0503 8.0503 8.0746 8.0746 8.1321 8.1321 8.5158 8.5158 8.6355 8.6355 8.7030 8.7030 9.2635 9.2635 9.7572 9.7572 9.8524 9.8524 11.1129 11.1129 11.9158 11.9158 11.9479 11.9479 12.1347 12.1347 12.6041 12.6041 12.6203 12.6203 12.9104 12.9104 13.6393 13.6394 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 = 0.2500-0.2500-0.5000 ( 8004 PWs) bands (ev): -1.1220 -1.1220 -1.1197 -1.1197 -0.0765 -0.0765 -0.0647 -0.0647 0.8442 0.8442 0.8565 0.8565 1.3844 1.3844 1.4185 1.4185 4.3025 4.3025 4.3329 4.3329 4.6365 4.6365 4.6920 4.6920 4.8247 4.8247 5.0143 5.0143 5.1448 5.1448 5.2102 5.2102 5.7703 5.7703 5.8637 5.8637 6.0241 6.0241 6.0772 6.0772 6.2564 6.2564 6.3548 6.3548 6.6002 6.6002 6.6244 6.6244 6.7902 6.7902 6.8374 6.8374 7.0346 7.0346 7.0901 7.0901 7.5317 7.5317 7.5330 7.5330 7.8280 7.8280 7.8620 7.8620 8.3009 8.3009 8.3206 8.3206 8.6628 8.6628 8.7535 8.7535 9.1641 9.1641 9.1910 9.1910 9.5227 9.5227 9.5801 9.5801 11.4939 11.4939 11.5005 11.5005 12.0781 12.0781 12.1275 12.1275 12.4142 12.4142 12.4230 12.4230 13.2307 13.2307 13.2538 13.2538 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 10.4322 ev ! total energy = -420.38786016 Ry Harris-Foulkes estimate = -420.38786015 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.15122834 Ry hartree contribution = 51.91366820 Ry xc contribution = -193.49375199 Ry ewald contribution = -298.95878059 Ry smearing contrib. (-TS) = -0.00022412 Ry convergence has been achieved in 10 iterations Writing output data file Sb2Pt.save init_run : 3.25s CPU 3.46s WALL ( 1 calls) electrons : 81.09s CPU 83.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.64s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 68.51s CPU 69.19s WALL ( 11 calls) sum_band : 10.46s CPU 11.23s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.18s WALL ( 11 calls) newd : 1.88s CPU 2.66s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 322 calls) cegterg : 66.41s CPU 66.99s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.12s WALL ( 154 calls) addusdens : 0.76s CPU 1.42s WALL ( 11 calls) Called by *egterg: h_psi : 39.58s CPU 40.21s WALL ( 661 calls) s_psi : 4.33s CPU 4.35s WALL ( 661 calls) g_psi : 0.05s CPU 0.04s WALL ( 493 calls) cdiaghg : 19.31s CPU 19.29s WALL ( 633 calls) cegterg:over : 2.46s CPU 2.47s WALL ( 493 calls) cegterg:upda : 1.18s CPU 1.26s WALL ( 493 calls) cegterg:last : 0.50s CPU 0.46s WALL ( 154 calls) cdiaghg:chol : 0.72s CPU 0.74s WALL ( 633 calls) cdiaghg:inve : 0.56s CPU 0.56s WALL ( 633 calls) cdiaghg:para : 1.46s CPU 1.36s WALL ( 1266 calls) Called by h_psi: h_psi:vloc : 31.81s CPU 32.40s WALL ( 661 calls) h_psi:vnl : 7.73s CPU 7.74s WALL ( 661 calls) add_vuspsi : 4.10s CPU 4.09s WALL ( 661 calls) General routines calbec : 4.85s CPU 4.88s WALL ( 815 calls) fft : 0.56s CPU 0.57s WALL ( 335 calls) ffts : 0.02s CPU 0.04s WALL ( 88 calls) fftw : 35.57s CPU 36.19s WALL ( 199820 calls) interpolate : 0.17s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 26.88s CPU 27.39s WALL ( 200243 calls) PWSCF : 1m30.02s CPU 1m35.33s WALL This run was terminated on: 9:23:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=