Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 7:55 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 141 60 17 7603 2102 317 Max 142 61 18 7606 2127 321 Sum 5097 2177 613 273785 76117 11513 bravais-lattice index = 14 lattice parameter (alat) = 12.1679 a.u. unit-cell volume = 1801.5727 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 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)= 12.167946 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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. # 3 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 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 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 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 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 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 G_6 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 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: 273785 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 76117 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 532, 110) NL pseudopotentials 1.66 Mb ( 266, 408) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7606) G-vector shells 0.01 Mb ( 1132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.57 Mb ( 532, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 91.99482, renormalised to 92.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -572.62557332 Ry Harris-Foulkes estimate = -584.90459671 Ry estimated scf accuracy < 14.07905039 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 31.1 secs total energy = -580.56144890 Ry Harris-Foulkes estimate = -628.05255250 Ry estimated scf accuracy < 173.63356547 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 45.3 secs total energy = -584.17224541 Ry Harris-Foulkes estimate = -586.56577266 Ry estimated scf accuracy < 28.60572018 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 53.3 secs total energy = -584.37462287 Ry Harris-Foulkes estimate = -584.70401271 Ry estimated scf accuracy < 8.90875449 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 61.5 secs total energy = -584.43531863 Ry Harris-Foulkes estimate = -584.52291497 Ry estimated scf accuracy < 8.29582037 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 69.3 secs total energy = -583.74599570 Ry Harris-Foulkes estimate = -584.49844034 Ry estimated scf accuracy < 6.51508813 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 77.1 secs total energy = -584.07886357 Ry Harris-Foulkes estimate = -584.11939080 Ry estimated scf accuracy < 0.12255954 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.1 total cpu time spent up to now is 92.8 secs total energy = -584.47622520 Ry Harris-Foulkes estimate = -584.58505435 Ry estimated scf accuracy < 6.58887323 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.7 secs total energy = -584.07650019 Ry Harris-Foulkes estimate = -584.49313496 Ry estimated scf accuracy < 4.64618829 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.8 total cpu time spent up to now is 112.6 secs total energy = -584.31811599 Ry Harris-Foulkes estimate = -584.31058807 Ry estimated scf accuracy < 0.06632117 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 1.9 total cpu time spent up to now is 120.6 secs total energy = -584.25591562 Ry Harris-Foulkes estimate = -584.32999351 Ry estimated scf accuracy < 0.37890659 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 2.5 total cpu time spent up to now is 129.9 secs total energy = -584.30166365 Ry Harris-Foulkes estimate = -584.30918377 Ry estimated scf accuracy < 0.19156885 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.1 secs total energy = -584.29973970 Ry Harris-Foulkes estimate = -584.30364580 Ry estimated scf accuracy < 0.07611877 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 146.1 secs total energy = -584.29968507 Ry Harris-Foulkes estimate = -584.30108326 Ry estimated scf accuracy < 0.02020566 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 154.1 secs total energy = -584.30033435 Ry Harris-Foulkes estimate = -584.30046228 Ry estimated scf accuracy < 0.00200204 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 4.1 total cpu time spent up to now is 163.5 secs total energy = -584.30048988 Ry Harris-Foulkes estimate = -584.30061806 Ry estimated scf accuracy < 0.00206361 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 171.3 secs total energy = -584.30040429 Ry Harris-Foulkes estimate = -584.30056042 Ry estimated scf accuracy < 0.00054106 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-07, avg # of iterations = 2.9 total cpu time spent up to now is 180.1 secs total energy = -584.30050418 Ry Harris-Foulkes estimate = -584.30051604 Ry estimated scf accuracy < 0.00015726 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.6 total cpu time spent up to now is 188.8 secs total energy = -584.30051712 Ry Harris-Foulkes estimate = -584.30053232 Ry estimated scf accuracy < 0.00020274 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 196.7 secs total energy = -584.30052532 Ry Harris-Foulkes estimate = -584.30052836 Ry estimated scf accuracy < 0.00010042 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 204.5 secs total energy = -584.30052515 Ry Harris-Foulkes estimate = -584.30052777 Ry estimated scf accuracy < 0.00006290 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 212.5 secs total energy = -584.30052136 Ry Harris-Foulkes estimate = -584.30052603 Ry estimated scf accuracy < 0.00004626 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 220.5 secs total energy = -584.30051783 Ry Harris-Foulkes estimate = -584.30052250 Ry estimated scf accuracy < 0.00002094 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.1 total cpu time spent up to now is 229.4 secs total energy = -584.30052111 Ry Harris-Foulkes estimate = -584.30052115 Ry estimated scf accuracy < 0.00000024 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 4.8 total cpu time spent up to now is 244.3 secs total energy = -584.30052168 Ry Harris-Foulkes estimate = -584.30052185 Ry estimated scf accuracy < 0.00000072 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 2.2 total cpu time spent up to now is 254.3 secs total energy = -584.30052174 Ry Harris-Foulkes estimate = -584.30052175 Ry estimated scf accuracy < 0.00000057 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 1.1 total cpu time spent up to now is 262.1 secs total energy = -584.30052174 Ry Harris-Foulkes estimate = -584.30052176 Ry estimated scf accuracy < 0.00000010 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 271.4 secs total energy = -584.30052173 Ry Harris-Foulkes estimate = -584.30052174 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.1 total cpu time spent up to now is 281.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9459 PWs) bands (ev): -2.5782 -2.5782 -1.1045 -1.1045 -1.1038 -1.1038 -1.1038 -1.1038 3.5974 3.5974 3.6467 3.6467 3.6467 3.6467 4.4615 4.4615 4.4615 4.4615 4.4960 4.4960 4.9360 4.9360 4.9589 4.9589 4.9590 4.9590 5.0537 5.0537 5.1560 5.1560 5.1560 5.1560 5.5030 5.5030 5.5030 5.5030 5.7264 5.7264 5.8189 5.8189 5.8189 5.8189 6.0485 6.0485 6.2325 6.2325 6.2325 6.2325 6.2811 6.2811 6.6474 6.6474 6.6576 6.6576 6.6576 6.6576 6.8134 6.8134 6.8607 6.8607 6.8607 6.8607 6.9545 6.9545 6.9681 6.9681 6.9681 6.9681 7.1448 7.1448 7.1448 7.1448 7.3528 7.3528 7.3566 7.3566 7.3566 7.3566 7.5686 7.5686 7.5686 7.5686 7.7472 7.7472 7.7972 7.7972 7.7972 7.7972 7.8079 7.8079 7.8466 7.8466 7.8466 7.8466 8.6980 8.6980 8.6980 8.6980 8.8467 8.8467 8.8712 8.8712 8.8712 8.8712 8.9252 8.9252 9.2854 9.2854 9.2854 9.2854 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 9478 PWs) bands (ev): -2.4244 -2.4244 -1.5073 -1.5065 -1.0512 -1.0505 -0.9219 -0.9213 3.3043 3.3509 3.7352 3.7624 3.9409 3.9998 4.0893 4.1233 4.1649 4.2384 4.6299 4.6333 4.9052 4.9223 4.9647 4.9657 5.0343 5.0368 5.0855 5.1210 5.1239 5.1600 5.2341 5.2646 5.4588 5.4890 5.5259 5.5616 5.5743 5.6806 5.7744 5.8091 5.8753 5.8772 6.0173 6.1219 6.2432 6.2577 6.2844 6.4228 6.4281 6.4556 6.5052 6.5469 6.5745 6.6357 6.6624 6.6805 6.7155 6.7693 6.8115 6.8193 6.8295 6.8495 6.8926 6.9296 6.9528 6.9793 7.0205 7.0590 7.1217 7.1459 7.1578 7.1673 7.2357 7.3057 7.3065 7.3898 7.3917 7.4207 7.5250 7.5265 7.5630 7.5769 7.6146 7.6189 7.7403 7.7546 7.7720 7.7941 7.7950 7.8297 7.8674 7.9557 8.1849 8.2529 8.3828 8.4210 8.4736 8.4758 8.5505 8.5517 8.5763 8.6206 8.8919 8.9103 8.9611 8.9896 9.2445 9.2602 9.7169 9.7380 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 0.9999 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9530 PWs) bands (ev): -2.0152 -2.0152 -2.0149 -2.0149 -0.9452 -0.9452 -0.9440 -0.9440 3.4544 3.4544 3.5039 3.5039 3.9651 3.9651 3.9751 3.9751 4.4113 4.4113 4.4489 4.4489 4.9397 4.9397 4.9553 4.9553 5.0629 5.0629 5.0889 5.0889 5.1882 5.1882 5.2639 5.2639 5.4396 5.4396 5.5523 5.5523 5.6635 5.6635 5.7258 5.7258 5.8748 5.8748 5.9838 5.9838 6.3365 6.3365 6.3426 6.3426 6.3910 6.3910 6.5239 6.5239 6.5323 6.5323 6.6463 6.6463 6.7535 6.7535 6.8233 6.8233 6.8716 6.8716 6.8722 6.8722 7.0149 7.0149 7.0991 7.0991 7.2070 7.2070 7.2548 7.2548 7.2808 7.2808 7.2977 7.2977 7.4360 7.4360 7.4656 7.4656 7.5917 7.5917 7.6054 7.6054 7.7201 7.7201 7.7299 7.7299 7.8005 7.8005 7.8730 7.8730 8.2515 8.2515 8.2626 8.2626 8.3342 8.3342 8.3963 8.3963 8.9280 8.9280 8.9303 8.9303 9.2595 9.2595 9.3109 9.3109 9.6356 9.6356 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9491 PWs) bands (ev): -2.2825 -2.2823 -1.5704 -1.5697 -1.1464 -1.1448 -0.9236 -0.9228 3.3178 3.3458 3.5172 3.5765 3.8430 3.8861 4.0638 4.0834 4.3597 4.3706 4.6614 4.7005 4.8074 4.8271 4.9110 4.9851 4.9968 5.0223 5.0810 5.1374 5.1856 5.2147 5.2927 5.3388 5.4498 5.4582 5.4714 5.5216 5.5683 5.6248 5.7679 5.7833 5.8515 5.9267 5.9829 6.0779 6.2081 6.2604 6.3585 6.3698 6.4380 6.4702 6.5101 6.5313 6.5711 6.6140 6.6689 6.6984 6.7206 6.7684 6.7751 6.8015 6.8619 6.8765 6.9164 6.9462 6.9750 7.0084 7.0388 7.0802 7.1069 7.1267 7.1568 7.1835 7.2564 7.2748 7.3501 7.3804 7.4193 7.4814 7.5001 7.5507 7.5634 7.5934 7.6258 7.6423 7.6701 7.6808 7.7492 7.7581 7.8757 7.9369 7.9487 7.9709 8.1637 8.1889 8.3476 8.3747 8.4251 8.4555 8.5330 8.5969 8.6825 8.7155 8.7615 8.8104 8.9585 9.0025 9.1999 9.2253 9.4849 9.5388 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 0.9999 0.9875 0.9709 0.8669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9484 PWs) bands (ev): -1.9200 -1.9200 -1.9197 -1.9197 -1.0517 -1.0517 -1.0499 -1.0499 3.4767 3.4767 3.5131 3.5131 3.7023 3.7023 3.7326 3.7326 4.5866 4.5866 4.7026 4.7026 4.8337 4.8337 4.8620 4.8621 5.0159 5.0159 5.0609 5.0609 5.2102 5.2102 5.3290 5.3290 5.4612 5.4612 5.5146 5.5146 5.6217 5.6217 5.7580 5.7581 5.8676 5.8676 6.0253 6.0253 6.2064 6.2064 6.3184 6.3184 6.4250 6.4250 6.5234 6.5234 6.6101 6.6101 6.6587 6.6587 6.7404 6.7404 6.8384 6.8384 6.8599 6.8599 6.9005 6.9005 6.9904 6.9904 7.0801 7.0801 7.2067 7.2067 7.2612 7.2612 7.3592 7.3592 7.4035 7.4035 7.4436 7.4436 7.4894 7.4894 7.5906 7.5907 7.6579 7.6579 7.6892 7.6892 7.7208 7.7208 7.8254 7.8254 7.8611 7.8611 8.1752 8.1752 8.2078 8.2078 8.4802 8.4802 8.5981 8.5981 8.7051 8.7051 8.7705 8.7705 9.1027 9.1027 9.1515 9.1515 9.8469 9.8502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9540 PWs) bands (ev): -1.7907 -1.7907 -1.7907 -1.7907 -1.1921 -1.1921 -1.1921 -1.1921 3.3003 3.3003 3.3003 3.3003 4.1211 4.1211 4.1211 4.1211 4.1988 4.1988 4.1988 4.1988 4.8920 4.8920 4.8920 4.8920 5.0535 5.0535 5.0535 5.0535 5.2347 5.2347 5.2347 5.2347 5.4989 5.4989 5.4989 5.4989 5.7577 5.7577 5.7577 5.7577 5.8954 5.8954 5.8954 5.8954 6.2846 6.2846 6.2846 6.2846 6.4631 6.4631 6.4632 6.4632 6.6710 6.6710 6.6711 6.6711 6.7597 6.7597 6.7598 6.7598 6.8655 6.8655 6.8656 6.8656 7.0991 7.0991 7.0991 7.0991 7.2411 7.2411 7.2411 7.2411 7.4101 7.4101 7.4101 7.4101 7.4969 7.4969 7.4969 7.4969 7.6173 7.6173 7.6173 7.6173 7.6985 7.6985 7.6985 7.6985 7.8926 7.8926 7.8926 7.8926 8.0306 8.0306 8.0306 8.0306 8.5206 8.5206 8.5206 8.5206 8.6694 8.6694 8.6694 8.6694 9.7273 9.7273 9.7273 9.7273 10.1727 10.1727 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 0.9995 0.9995 0.9995 0.9995 0.0748 0.0748 0.0748 0.0748 0.0000 0.0000 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 ( 9468 PWs) bands (ev): -2.1510 -2.1508 -1.5729 -1.5722 -1.2221 -1.2198 -0.9774 -0.9764 3.1442 3.1575 3.3770 3.3958 4.0445 4.0459 4.1356 4.2040 4.2262 4.2585 4.6187 4.6459 4.7797 4.7954 4.9201 4.9272 4.9624 5.0494 5.0687 5.1535 5.1632 5.1664 5.2639 5.3152 5.3833 5.4174 5.5318 5.5694 5.5745 5.6077 5.6781 5.7874 5.7926 5.9237 5.9928 6.0917 6.1340 6.3482 6.3563 6.4037 6.4289 6.4550 6.4796 6.5108 6.5548 6.6291 6.6298 6.6817 6.7622 6.7971 6.8086 6.8561 6.8666 6.8793 6.9238 7.0016 7.0105 7.0389 7.1005 7.1189 7.1234 7.1643 7.1821 7.2118 7.2255 7.2653 7.3582 7.3634 7.4046 7.4493 7.5076 7.5158 7.5622 7.6142 7.6284 7.6455 7.6875 7.7023 7.7583 7.7798 7.9516 7.9574 7.9698 8.0046 8.0116 8.0584 8.3471 8.3777 8.3972 8.4338 8.6662 8.6883 8.8526 8.8703 9.0865 9.1040 9.1355 9.1398 9.1506 9.1975 9.7973 9.8882 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 0.9643 0.9463 0.8758 0.3530 0.2459 0.0104 0.0000 0.0000 0.0000 0.0000 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 ( 9514 PWs) bands (ev): -1.8272 -1.8272 -1.8259 -1.8259 -1.1367 -1.1367 -1.1347 -1.1347 3.1776 3.1776 3.1882 3.1882 3.9785 3.9785 4.0324 4.0324 4.4303 4.4303 4.5013 4.5013 4.8413 4.8413 4.9148 4.9148 4.9755 4.9755 5.0620 5.0620 5.1619 5.1619 5.2179 5.2179 5.4323 5.4324 5.5338 5.5338 5.6415 5.6415 5.7850 5.7850 5.8392 5.8392 6.0062 6.0062 6.2570 6.2570 6.3530 6.3530 6.3786 6.3786 6.5096 6.5096 6.5960 6.5960 6.6617 6.6617 6.7613 6.7613 6.8427 6.8427 6.8996 6.8996 6.9477 6.9477 7.0570 7.0570 7.1184 7.1184 7.1775 7.1775 7.2402 7.2402 7.3516 7.3516 7.3763 7.3763 7.4439 7.4439 7.5121 7.5121 7.6182 7.6182 7.6470 7.6470 7.6932 7.6932 7.7534 7.7534 7.8955 7.8955 7.9276 7.9276 8.0997 8.0997 8.1635 8.1635 8.6315 8.6315 8.6817 8.6817 9.0018 9.0018 9.0350 9.0350 9.4039 9.4039 9.4485 9.4485 9.9210 9.9218 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 0.9994 0.9994 0.9937 0.9937 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 ( 9504 PWs) bands (ev): -1.6937 -1.6937 -1.6936 -1.6936 -1.2625 -1.2625 -1.2622 -1.2622 3.1094 3.1094 3.1094 3.1094 3.8071 3.8071 3.8169 3.8169 4.5459 4.5459 4.5665 4.5665 4.8343 4.8343 4.8544 4.8544 5.0018 5.0018 5.0241 5.0241 5.1334 5.1334 5.1840 5.1840 5.4750 5.4750 5.5054 5.5054 5.7701 5.7701 5.7764 5.7764 5.9295 5.9295 5.9621 5.9622 6.2669 6.2669 6.2750 6.2750 6.4202 6.4203 6.4259 6.4259 6.5916 6.5917 6.6717 6.6717 6.8150 6.8150 6.8573 6.8573 6.8848 6.8848 6.9559 6.9559 7.1012 7.1012 7.1079 7.1079 7.1684 7.1684 7.1891 7.1891 7.3855 7.3855 7.4350 7.4350 7.4670 7.4670 7.5010 7.5010 7.6319 7.6319 7.6785 7.6785 7.7257 7.7257 7.7273 7.7273 7.9241 7.9241 7.9585 7.9585 8.0085 8.0085 8.0408 8.0408 8.9176 8.9176 8.9397 8.9397 9.0236 9.0237 9.0603 9.0603 9.8931 9.8931 9.9052 9.9052 10.0293 10.0293 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 0.9951 0.9951 0.9419 0.9419 0.2907 0.2907 0.0369 0.0369 0.0000 0.0000 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 ( 9448 PWs) bands (ev): -1.4657 -1.4657 -1.4657 -1.4657 -1.4657 -1.4657 -1.4652 -1.4652 3.2425 3.2425 3.2425 3.2425 3.2425 3.2425 3.2471 3.2471 4.7714 4.7714 4.8295 4.8295 4.8295 4.8295 4.8295 4.8295 4.9873 4.9873 5.0640 5.0640 5.0640 5.0640 5.0640 5.0640 5.6780 5.6780 5.6780 5.6780 5.6780 5.6780 5.7728 5.7728 5.9931 5.9931 6.1004 6.1004 6.1004 6.1004 6.1004 6.1004 6.4844 6.4844 6.4844 6.4844 6.4844 6.4844 6.5921 6.5921 6.8965 6.8965 6.8966 6.8966 6.8966 6.8966 7.0290 7.0290 7.0950 7.0950 7.0968 7.0968 7.0968 7.0968 7.0968 7.0968 7.4265 7.4265 7.4686 7.4686 7.4686 7.4686 7.4686 7.4686 7.6400 7.6400 7.7205 7.7205 7.7205 7.7205 7.7205 7.7205 7.9691 7.9691 7.9691 7.9691 7.9691 7.9691 8.0449 8.0449 9.4826 9.4826 9.5797 9.5797 9.5797 9.5797 9.5797 9.5797 9.7013 9.7013 9.7013 9.7013 9.7013 9.7013 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 0.8817 0.8817 0.8817 0.8817 0.8816 0.8816 0.0274 0.0274 0.0000 0.0000 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 = 0.2500-0.0000-0.2500 ( 9491 PWs) bands (ev): -2.2825 -2.2823 -1.5704 -1.5698 -1.1464 -1.1448 -0.9236 -0.9228 3.3178 3.3458 3.5172 3.5765 3.8430 3.8861 4.0638 4.0834 4.3597 4.3706 4.6614 4.7005 4.8074 4.8271 4.9110 4.9851 4.9968 5.0223 5.0810 5.1374 5.1856 5.2147 5.2927 5.3388 5.4498 5.4582 5.4714 5.5216 5.5683 5.6248 5.7679 5.7833 5.8515 5.9267 5.9829 6.0779 6.2082 6.2604 6.3585 6.3698 6.4380 6.4702 6.5101 6.5313 6.5711 6.6140 6.6689 6.6984 6.7206 6.7684 6.7751 6.8015 6.8619 6.8765 6.9164 6.9462 6.9750 7.0084 7.0388 7.0802 7.1069 7.1267 7.1568 7.1835 7.2564 7.2748 7.3501 7.3804 7.4193 7.4814 7.5001 7.5507 7.5634 7.5933 7.6258 7.6423 7.6701 7.6809 7.7492 7.7581 7.8757 7.9369 7.9487 7.9709 8.1637 8.1889 8.3476 8.3747 8.4251 8.4555 8.5330 8.5969 8.6825 8.7155 8.7615 8.8104 8.9585 9.0025 9.1999 9.2253 9.4849 9.5388 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 0.9999 0.9875 0.9709 0.8670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9484 PWs) bands (ev): -1.9207 -1.9207 -1.9192 -1.9192 -1.0515 -1.0515 -1.0494 -1.0494 3.3348 3.3348 3.3608 3.3608 4.0333 4.0333 4.0862 4.0862 4.3594 4.3594 4.4030 4.4030 4.8784 4.8784 4.9831 4.9831 5.0220 5.0220 5.0857 5.0857 5.1615 5.1615 5.2396 5.2396 5.4600 5.4601 5.5621 5.5621 5.6577 5.6577 5.6966 5.6966 5.8293 5.8293 5.9869 5.9869 6.2625 6.2625 6.3487 6.3487 6.4291 6.4291 6.5534 6.5534 6.6055 6.6055 6.6552 6.6552 6.6912 6.6912 6.8183 6.8183 6.8727 6.8727 6.9230 6.9230 7.0198 7.0198 7.0782 7.0782 7.1311 7.1311 7.2905 7.2905 7.3390 7.3390 7.3912 7.3912 7.4517 7.4517 7.5447 7.5447 7.5911 7.5911 7.6166 7.6166 7.6890 7.6890 7.7270 7.7270 7.8595 7.8595 7.9172 7.9172 8.1555 8.1555 8.2408 8.2408 8.5673 8.5673 8.6113 8.6113 8.7633 8.7633 8.8226 8.8226 8.9554 8.9554 8.9659 8.9659 10.1322 10.1326 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9468 PWs) bands (ev): -2.1510 -2.1508 -1.5729 -1.5722 -1.2221 -1.2198 -0.9774 -0.9764 3.1442 3.1575 3.3770 3.3958 4.0445 4.0459 4.1356 4.2040 4.2262 4.2585 4.6187 4.6459 4.7797 4.7954 4.9201 4.9272 4.9624 5.0494 5.0687 5.1535 5.1632 5.1664 5.2639 5.3152 5.3833 5.4174 5.5318 5.5694 5.5745 5.6077 5.6781 5.7874 5.7925 5.9237 5.9927 6.0917 6.1340 6.3482 6.3563 6.4037 6.4289 6.4550 6.4795 6.5108 6.5548 6.6291 6.6298 6.6817 6.7622 6.7971 6.8086 6.8561 6.8666 6.8793 6.9238 7.0016 7.0105 7.0389 7.1005 7.1189 7.1234 7.1643 7.1821 7.2118 7.2255 7.2653 7.3582 7.3634 7.4046 7.4493 7.5076 7.5158 7.5622 7.6142 7.6284 7.6455 7.6875 7.7023 7.7584 7.7799 7.9516 7.9574 7.9698 8.0046 8.0116 8.0583 8.3471 8.3777 8.3972 8.4338 8.6662 8.6883 8.8526 8.8703 9.0865 9.1040 9.1355 9.1398 9.1506 9.1975 9.7973 9.8882 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 0.9643 0.9463 0.8758 0.3529 0.2459 0.0104 0.0000 0.0000 0.0000 0.0000 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 ( 9514 PWs) bands (ev): -1.8272 -1.8272 -1.8259 -1.8259 -1.1367 -1.1367 -1.1347 -1.1347 3.1776 3.1776 3.1882 3.1882 3.9785 3.9785 4.0324 4.0324 4.4303 4.4303 4.5013 4.5013 4.8413 4.8413 4.9148 4.9148 4.9755 4.9755 5.0620 5.0620 5.1619 5.1619 5.2179 5.2179 5.4323 5.4324 5.5338 5.5338 5.6415 5.6415 5.7850 5.7850 5.8392 5.8392 6.0062 6.0062 6.2570 6.2570 6.3530 6.3530 6.3786 6.3786 6.5096 6.5096 6.5960 6.5960 6.6617 6.6617 6.7613 6.7613 6.8427 6.8427 6.8995 6.8996 6.9477 6.9477 7.0570 7.0570 7.1184 7.1184 7.1775 7.1775 7.2402 7.2402 7.3516 7.3516 7.3763 7.3763 7.4439 7.4439 7.5121 7.5121 7.6182 7.6182 7.6470 7.6470 7.6932 7.6932 7.7534 7.7534 7.8955 7.8955 7.9276 7.9276 8.0997 8.0997 8.1635 8.1635 8.6315 8.6315 8.6817 8.6817 9.0018 9.0018 9.0350 9.0350 9.4039 9.4039 9.4485 9.4485 9.9209 9.9219 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 0.9994 0.9994 0.9937 0.9937 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9964 ev ! total energy = -584.30052174 Ry Harris-Foulkes estimate = -584.30052174 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.34352351 Ry hartree contribution = 95.77645076 Ry xc contribution = -266.34091430 Ry ewald contribution = -391.39185439 Ry smearing contrib. (-TS) = -0.00068029 Ry convergence has been achieved in 29 iterations Writing output data file FeSbPt.save init_run : 10.86s CPU 6.06s WALL ( 1 calls) electrons : 456.47s CPU 271.92s WALL ( 1 calls) Called by init_run: wfcinit : 8.48s CPU 4.64s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 328.27s CPU 202.87s WALL ( 29 calls) sum_band : 95.80s CPU 51.35s WALL ( 29 calls) v_of_rho : 1.28s CPU 0.70s WALL ( 30 calls) v_h : 0.06s CPU 0.03s WALL ( 30 calls) v_xc : 1.22s CPU 0.66s WALL ( 30 calls) newd : 29.82s CPU 16.14s WALL ( 30 calls) mix_rho : 1.20s CPU 0.67s WALL ( 29 calls) Called by c_bands: init_us_2 : 1.68s CPU 0.88s WALL ( 826 calls) cegterg : 301.60s CPU 188.93s WALL ( 406 calls) Called by sum_band: sum_band:bec : 19.03s CPU 9.65s WALL ( 406 calls) addusdens : 19.27s CPU 11.70s WALL ( 29 calls) Called by *egterg: h_psi : 218.24s CPU 125.04s WALL ( 1312 calls) s_psi : 29.02s CPU 18.53s WALL ( 1312 calls) g_psi : 0.34s CPU 0.23s WALL ( 892 calls) cdiaghg : 27.94s CPU 24.45s WALL ( 1298 calls) cegterg:over : 7.99s CPU 7.51s WALL ( 892 calls) cegterg:upda : 8.96s CPU 6.03s WALL ( 892 calls) cegterg:last : 3.06s CPU 3.08s WALL ( 448 calls) cdiaghg:chol : 1.61s CPU 1.45s WALL ( 1298 calls) cdiaghg:inve : 1.21s CPU 1.05s WALL ( 1298 calls) cdiaghg:para : 2.16s CPU 2.00s WALL ( 2596 calls) Called by h_psi: h_psi:vloc : 159.94s CPU 89.65s WALL ( 1312 calls) h_psi:vnl : 57.57s CPU 34.96s WALL ( 1312 calls) add_vuspsi : 32.43s CPU 19.60s WALL ( 1312 calls) General routines calbec : 38.22s CPU 22.04s WALL ( 1718 calls) fft : 3.48s CPU 1.79s WALL ( 914 calls) ffts : 0.22s CPU 0.14s WALL ( 236 calls) fftw : 182.96s CPU 100.76s WALL ( 537176 calls) interpolate : 0.66s CPU 0.36s WALL ( 236 calls) Parallel routines fft_scatter : 78.27s CPU 44.90s WALL ( 538326 calls) PWSCF : 7m52.76s CPU 4m44.40s WALL This run was terminated on: 18:12:39 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=