Program PWSCF v.5.1.1 starts on 7Dec2015 at 2:10:31 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 106 45 12 5702 1577 238 Max 107 46 14 5706 1596 243 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 = 0.3000 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: /home/autes/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: /home/autes/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: /home/autes/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: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 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 0.67 Mb ( 400, 110) NL pseudopotentials 1.25 Mb ( 200, 408) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5705) G-vector shells 0.01 Mb ( 1047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 400, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 1.60 Mb ( 13122, 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 66.0 secs per-process dynamical memory: 69.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 88.7 secs total energy = -581.79241885 Ry Harris-Foulkes estimate = -584.90642400 Ry estimated scf accuracy < 6.44069523 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.00E-03, avg # of iterations = 6.1 total cpu time spent up to now is 123.3 secs total energy = -581.78531926 Ry Harris-Foulkes estimate = -590.20167260 Ry estimated scf accuracy < 64.28854891 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.00E-03, avg # of iterations = 4.2 total cpu time spent up to now is 150.9 secs total energy = -584.53988176 Ry Harris-Foulkes estimate = -584.71068954 Ry estimated scf accuracy < 1.72697238 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 2.3 total cpu time spent up to now is 170.1 secs total energy = -584.61904352 Ry Harris-Foulkes estimate = -584.65604611 Ry estimated scf accuracy < 1.63902644 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 1.1 total cpu time spent up to now is 187.7 secs total energy = -584.61738182 Ry Harris-Foulkes estimate = -584.66800748 Ry estimated scf accuracy < 0.52405210 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 4.4 total cpu time spent up to now is 214.5 secs total energy = -584.57035977 Ry Harris-Foulkes estimate = -584.76457559 Ry estimated scf accuracy < 1.71467005 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 237.2 secs total energy = -584.68422177 Ry Harris-Foulkes estimate = -584.68471720 Ry estimated scf accuracy < 0.04997545 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 5.1 total cpu time spent up to now is 262.6 secs total energy = -584.68356028 Ry Harris-Foulkes estimate = -584.69201701 Ry estimated scf accuracy < 0.11542258 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 1.1 total cpu time spent up to now is 280.0 secs total energy = -584.68342057 Ry Harris-Foulkes estimate = -584.68641045 Ry estimated scf accuracy < 0.01881215 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 3.8 total cpu time spent up to now is 301.7 secs total energy = -584.68547477 Ry Harris-Foulkes estimate = -584.68658780 Ry estimated scf accuracy < 0.00954190 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 1.4 total cpu time spent up to now is 319.5 secs total energy = -584.68614162 Ry Harris-Foulkes estimate = -584.68615196 Ry estimated scf accuracy < 0.00029830 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 5.4 total cpu time spent up to now is 361.4 secs total energy = -584.68635947 Ry Harris-Foulkes estimate = -584.68636094 Ry estimated scf accuracy < 0.00011353 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 378.7 secs total energy = -584.68635533 Ry Harris-Foulkes estimate = -584.68636030 Ry estimated scf accuracy < 0.00007349 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 396.2 secs total energy = -584.68635784 Ry Harris-Foulkes estimate = -584.68635828 Ry estimated scf accuracy < 0.00002220 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 413.6 secs total energy = -584.68635831 Ry Harris-Foulkes estimate = -584.68635833 Ry estimated scf accuracy < 0.00000270 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 2.9 total cpu time spent up to now is 433.2 secs total energy = -584.68635847 Ry Harris-Foulkes estimate = -584.68635846 Ry estimated scf accuracy < 0.00000014 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 4.8 total cpu time spent up to now is 474.0 secs total energy = -584.68635860 Ry Harris-Foulkes estimate = -584.68635859 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 491.3 secs total energy = -584.68635860 Ry Harris-Foulkes estimate = -584.68635860 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 1.4 total cpu time spent up to now is 509.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9459 PWs) bands (ev): -2.3342 -2.3342 -0.8512 -0.8512 -0.8200 -0.8200 -0.8200 -0.8200 3.5302 3.5302 3.5302 3.5302 3.6285 3.6285 3.8513 3.8513 3.8513 3.8513 4.0743 4.0743 4.1805 4.1805 4.1805 4.1805 4.4044 4.4044 4.4044 4.4044 4.4088 4.4088 4.7607 4.7607 5.0512 5.0512 5.0512 5.0512 5.3800 5.3800 5.3800 5.3800 5.4283 5.4283 5.6341 5.6341 5.6589 5.6589 5.6589 5.6589 5.8456 5.8456 5.8456 5.8456 6.1599 6.1599 6.3092 6.3092 6.4566 6.4566 6.4566 6.4566 6.5750 6.5750 7.0447 7.0447 7.0447 7.0447 7.5878 7.5878 7.6427 7.6427 7.6427 7.6427 7.7716 7.7716 7.8990 7.8990 8.1245 8.1245 8.1245 8.1245 8.3172 8.3172 8.3280 8.3280 8.3280 8.3280 8.3472 8.3472 8.3472 8.3472 8.3592 8.3592 8.4719 8.4719 8.4719 8.4719 8.7889 8.7889 8.7889 8.7889 8.8001 8.8001 8.9841 8.9841 8.9841 8.9841 9.4380 9.4380 9.4541 9.4541 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 0.9996 0.9996 0.9991 0.9991 0.9991 0.9991 0.9965 0.9965 0.9965 0.9965 0.9917 0.9917 0.0292 0.0292 0.0292 0.0292 0.0000 0.0000 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): -2.1736 -2.1736 -1.2391 -1.2302 -0.7745 -0.7557 -0.6435 -0.6133 3.1763 3.1915 3.5192 3.5661 3.6972 3.7159 3.7381 3.7529 3.8401 3.9278 3.9798 4.0134 4.0638 4.0798 4.1512 4.2385 4.2388 4.2941 4.2943 4.3890 4.5280 4.5968 4.7235 4.8169 4.9471 5.0366 5.0778 5.1558 5.2294 5.2295 5.4268 5.4307 5.4956 5.5137 5.5806 5.5830 5.6348 5.6848 5.8054 5.8330 5.8870 5.9142 6.0907 6.0912 6.1291 6.1372 6.3603 6.3894 6.4277 6.4481 6.5365 6.5454 6.8542 6.8872 6.9139 6.9669 7.1658 7.2512 7.3223 7.3323 7.4134 7.5552 7.7047 7.7333 7.7925 7.8291 7.9112 7.9187 8.0456 8.1135 8.2083 8.2203 8.2246 8.2533 8.2629 8.2773 8.2899 8.3073 8.3233 8.3443 8.3808 8.3876 8.3999 8.4091 8.4104 8.4408 8.4740 8.4922 8.6685 8.6745 8.7950 8.8281 8.8345 8.8412 8.9422 8.9607 9.0633 9.0686 9.3796 9.4032 9.7621 9.8084 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 0.9999 0.9998 0.9994 0.9972 0.9605 0.9364 0.8569 0.7530 0.7337 0.2286 0.0251 0.0067 0.0000 0.0000 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): -1.7505 -1.7505 -1.7487 -1.7487 -0.6561 -0.6561 -0.6259 -0.6259 3.2653 3.2653 3.2761 3.2761 3.5998 3.5998 3.6093 3.6093 3.8134 3.8134 3.9381 3.9381 4.1041 4.1041 4.1495 4.1495 4.2493 4.2493 4.3748 4.3748 4.6285 4.6285 4.7332 4.7332 4.9774 4.9774 5.1721 5.1721 5.2763 5.2763 5.2971 5.2971 5.5278 5.5278 5.5914 5.5914 5.7474 5.7474 5.7746 5.7746 6.1035 6.1035 6.1202 6.1202 6.3352 6.3352 6.4164 6.4164 6.6078 6.6078 6.6759 6.6759 6.7302 6.7302 6.7512 6.7512 7.2405 7.2405 7.2461 7.2461 7.6817 7.6817 7.7073 7.7073 7.8307 7.8307 7.8549 7.8549 8.0087 8.0087 8.0765 8.0765 8.2129 8.2129 8.2317 8.2317 8.2508 8.2508 8.2889 8.2889 8.3892 8.3892 8.4052 8.4052 8.4596 8.4596 8.4603 8.4603 8.6518 8.6518 8.6816 8.6816 9.1466 9.1466 9.2173 9.2173 9.4310 9.4310 9.5274 9.5274 9.8930 9.8930 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 0.9293 0.9293 0.8021 0.8021 0.0691 0.0691 0.0661 0.0661 0.0000 0.0000 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): -2.0249 -2.0240 -1.2984 -1.2868 -0.8553 -0.8530 -0.6245 -0.6079 2.9987 3.0227 3.3427 3.4032 3.6127 3.6318 3.7552 3.7915 3.8537 3.9100 3.9499 4.0190 4.0623 4.1103 4.1472 4.1902 4.2576 4.2881 4.3036 4.3981 4.5514 4.6272 4.7126 4.8219 4.9509 4.9829 5.0830 5.1198 5.1585 5.3049 5.3528 5.4942 5.5380 5.5549 5.5820 5.6003 5.6333 5.6526 5.7497 5.8597 5.8777 5.9876 6.0650 6.0848 6.1349 6.2020 6.2565 6.3495 6.4762 6.5302 6.7317 6.7615 6.9451 6.9911 7.0109 7.0547 7.0881 7.1783 7.3423 7.4427 7.5261 7.5534 7.6902 7.7090 7.8023 7.8252 7.8790 7.9117 8.0100 8.0658 8.1845 8.1904 8.2330 8.2443 8.2621 8.2869 8.3181 8.3280 8.3450 8.3633 8.3714 8.3780 8.3888 8.4032 8.4433 8.4659 8.4877 8.5745 8.6988 8.7251 8.7712 8.8146 8.8559 8.9172 8.9342 8.9780 9.1313 9.1636 9.2098 9.2421 9.5854 9.6903 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 0.9996 0.9992 0.9971 0.9888 0.9798 0.9676 0.9313 0.8247 0.1977 0.0447 0.0093 0.0000 0.0000 0.0000 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): -1.6510 -1.6510 -1.6436 -1.6436 -0.7548 -0.7548 -0.7288 -0.7288 3.0337 3.0337 3.0793 3.0793 3.6667 3.6668 3.7069 3.7069 3.8126 3.8126 3.9751 3.9751 4.0783 4.0783 4.1689 4.1689 4.2629 4.2630 4.3124 4.3124 4.5485 4.5485 4.8077 4.8077 4.9606 4.9606 5.0941 5.0941 5.2043 5.2043 5.4231 5.4231 5.5354 5.5354 5.5770 5.5770 5.6730 5.6730 5.8513 5.8514 6.0068 6.0068 6.0971 6.0971 6.2337 6.2337 6.3054 6.3054 6.5519 6.5519 6.6632 6.6632 7.0876 7.0876 7.1869 7.1869 7.2387 7.2387 7.3134 7.3134 7.6242 7.6242 7.6526 7.6526 7.8467 7.8467 7.9291 7.9291 8.0136 8.0136 8.1175 8.1175 8.2189 8.2189 8.2504 8.2504 8.2924 8.2924 8.3132 8.3132 8.3674 8.3674 8.4042 8.4042 8.5116 8.5116 8.5215 8.5215 8.7273 8.7273 8.7520 8.7520 8.9027 8.9027 8.9832 8.9832 9.0897 9.0897 9.1700 9.1700 9.9985 9.9985 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 0.9999 0.9999 0.9997 0.9997 0.9848 0.9848 0.8133 0.8133 0.0016 0.0016 0.0008 0.0008 0.0000 0.0000 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): -1.5092 -1.5092 -1.5092 -1.5092 -0.8809 -0.8809 -0.8809 -0.8809 2.9168 2.9168 2.9168 2.9168 3.7082 3.7082 3.7082 3.7082 3.8780 3.8780 3.8780 3.8780 4.1499 4.1499 4.1499 4.1499 4.2620 4.2620 4.2620 4.2620 4.6294 4.6294 4.6294 4.6294 4.9793 4.9793 4.9793 4.9793 5.4112 5.4112 5.4112 5.4112 5.5362 5.5362 5.5362 5.5362 5.7735 5.7735 5.7736 5.7736 6.0388 6.0388 6.0388 6.0388 6.1824 6.1824 6.1824 6.1824 6.7316 6.7316 6.7316 6.7316 6.9900 6.9900 6.9900 6.9900 7.5268 7.5268 7.5268 7.5268 7.6347 7.6347 7.6347 7.6347 7.7580 7.7580 7.7580 7.7580 8.0966 8.0966 8.0966 8.0966 8.2496 8.2496 8.2496 8.2496 8.2952 8.2952 8.2952 8.2952 8.3990 8.3990 8.3990 8.3990 8.4993 8.4993 8.4993 8.4993 8.7500 8.7500 8.7500 8.7500 8.8288 8.8288 8.8288 8.8288 9.7803 9.7803 9.7803 9.7803 10.0574 10.0574 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 0.9999 0.9999 0.9999 0.9999 0.8643 0.8643 0.8643 0.8643 0.0040 0.0040 0.0040 0.0040 0.0000 0.0000 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): -1.8868 -1.8850 -1.2968 -1.2806 -0.9303 -0.9208 -0.6677 -0.6545 2.8489 2.8749 3.1963 3.2065 3.5823 3.6665 3.6809 3.7413 3.7881 3.9180 3.9696 4.0693 4.0828 4.1020 4.1690 4.1827 4.2657 4.2826 4.3084 4.4542 4.5261 4.5574 4.7302 4.7638 4.8878 5.0016 5.0649 5.1923 5.2217 5.2239 5.3586 5.4435 5.4648 5.5286 5.5368 5.6338 5.7011 5.7191 5.7395 5.7466 5.8294 5.9265 6.0164 6.0328 6.0829 6.1378 6.3347 6.3374 6.3568 6.3958 6.9203 6.9269 7.0928 7.1077 7.2006 7.2283 7.2435 7.2963 7.3353 7.4249 7.7017 7.7192 7.7278 7.7415 7.7670 7.8179 7.8906 7.9498 8.0188 8.0819 8.0847 8.0858 8.2479 8.2652 8.2695 8.2999 8.3097 8.3394 8.3464 8.3596 8.3693 8.3802 8.4203 8.4359 8.4653 8.4842 8.4849 8.5108 8.7319 8.8041 8.8100 8.8286 8.8488 8.8691 9.2426 9.2619 9.2704 9.3570 9.3731 9.4664 9.7683 9.7934 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 0.9999 0.9998 0.9980 0.9967 0.9914 0.9827 0.9621 0.5719 0.2980 0.0466 0.0120 0.0114 0.0017 0.0000 0.0000 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): -1.5510 -1.5510 -1.5427 -1.5426 -0.8341 -0.8341 -0.8127 -0.8127 2.9059 2.9059 2.9379 2.9379 3.5417 3.5417 3.6153 3.6153 3.8530 3.8530 4.0275 4.0275 4.1139 4.1139 4.1835 4.1835 4.2768 4.2769 4.3621 4.3621 4.4947 4.4947 4.7102 4.7103 4.9719 4.9719 5.1053 5.1053 5.2665 5.2665 5.3585 5.3585 5.4929 5.4930 5.5895 5.5895 5.6603 5.6603 5.7817 5.7817 5.8798 5.8798 5.9858 5.9858 6.0911 6.0911 6.1812 6.1812 6.7295 6.7295 6.7950 6.7950 7.2576 7.2576 7.3256 7.3256 7.3794 7.3794 7.4425 7.4425 7.6938 7.6938 7.7424 7.7424 7.8734 7.8734 7.9281 7.9281 8.0063 8.0063 8.0563 8.0563 8.2469 8.2469 8.2799 8.2799 8.3078 8.3078 8.3395 8.3395 8.3757 8.3757 8.4034 8.4034 8.4330 8.4330 8.4854 8.4854 8.7885 8.7885 8.8107 8.8107 9.0771 9.0771 9.1844 9.1844 9.5658 9.5658 9.6486 9.6486 9.8666 9.8666 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 0.9998 0.9998 0.9980 0.9980 0.9726 0.9725 0.8221 0.8220 0.3435 0.3434 0.0110 0.0110 0.0000 0.0000 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): -1.4078 -1.4078 -1.4012 -1.4011 -0.9540 -0.9540 -0.9457 -0.9457 2.8361 2.8361 2.8623 2.8624 3.4176 3.4176 3.4779 3.4779 3.8988 3.8988 4.0418 4.0418 4.1710 4.1710 4.1954 4.1954 4.2773 4.2773 4.2932 4.2932 4.4281 4.4282 4.5955 4.5955 5.0178 5.0178 5.0893 5.0893 5.3344 5.3344 5.3585 5.3585 5.4448 5.4448 5.5677 5.5677 5.6368 5.6368 5.6649 5.6649 5.9184 5.9184 5.9689 5.9689 5.9952 5.9952 6.0698 6.0698 7.0995 7.0995 7.1391 7.1391 7.2482 7.2482 7.2498 7.2498 7.5518 7.5518 7.5626 7.5626 7.6663 7.6663 7.7030 7.7030 7.9113 7.9113 7.9186 7.9186 8.0444 8.0444 8.0629 8.0629 8.2606 8.2606 8.2695 8.2695 8.3146 8.3146 8.3162 8.3162 8.3730 8.3730 8.4003 8.4003 8.4171 8.4171 8.4623 8.4623 8.8307 8.8307 8.8311 8.8311 9.1937 9.1937 9.2240 9.2240 9.7500 9.7500 9.7575 9.7575 9.8898 9.8899 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 0.9997 0.9997 0.9996 0.9996 0.9773 0.9773 0.8534 0.8534 0.6282 0.6281 0.0574 0.0574 0.0000 0.0000 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): -1.1764 -1.1764 -1.1552 -1.1552 -1.1552 -1.1552 -1.1551 -1.1551 2.9881 2.9881 2.9881 2.9881 2.9881 2.9881 3.0751 3.0751 3.9431 3.9431 4.1687 4.1687 4.1687 4.1687 4.1687 4.1687 4.2743 4.2743 4.2743 4.2743 4.2743 4.2743 4.4762 4.4762 5.1890 5.1890 5.2529 5.2529 5.2529 5.2529 5.2529 5.2529 5.4543 5.4543 5.5173 5.5173 5.5173 5.5173 5.5173 5.5173 5.9699 5.9699 5.9699 5.9699 5.9699 5.9699 6.0071 6.0071 7.5241 7.5241 7.5241 7.5241 7.5241 7.5241 7.5655 7.5655 7.6234 7.6234 7.6234 7.6234 7.6234 7.6234 7.7024 7.7024 7.9592 7.9592 7.9592 7.9592 7.9592 7.9592 7.9705 7.9705 8.2572 8.2572 8.3021 8.3021 8.3021 8.3021 8.3021 8.3021 8.3600 8.3600 8.4165 8.4165 8.4166 8.4166 8.4166 8.4166 8.8241 8.8241 8.8572 8.8572 8.8572 8.8572 8.8572 8.8572 10.0423 10.0423 10.0423 10.0423 10.0423 10.0423 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9912 0.9912 0.6375 0.6375 0.6374 0.6374 0.6374 0.6374 0.0000 0.0000 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): -2.0249 -2.0240 -1.2984 -1.2868 -0.8553 -0.8530 -0.6245 -0.6079 2.9987 3.0227 3.3427 3.4032 3.6127 3.6318 3.7552 3.7915 3.8537 3.9100 3.9499 4.0190 4.0623 4.1103 4.1472 4.1902 4.2576 4.2881 4.3036 4.3981 4.5514 4.6272 4.7126 4.8219 4.9509 4.9829 5.0830 5.1198 5.1585 5.3049 5.3528 5.4942 5.5380 5.5549 5.5820 5.6003 5.6333 5.6526 5.7497 5.8597 5.8777 5.9876 6.0650 6.0848 6.1349 6.2020 6.2565 6.3495 6.4762 6.5302 6.7317 6.7615 6.9451 6.9911 7.0109 7.0547 7.0881 7.1783 7.3423 7.4427 7.5262 7.5534 7.6902 7.7090 7.8023 7.8252 7.8790 7.9117 8.0100 8.0658 8.1845 8.1904 8.2330 8.2443 8.2621 8.2869 8.3181 8.3280 8.3450 8.3633 8.3714 8.3780 8.3888 8.4032 8.4433 8.4659 8.4877 8.5745 8.6988 8.7251 8.7712 8.8146 8.8559 8.9172 8.9342 8.9780 9.1313 9.1636 9.2098 9.2421 9.5854 9.6903 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 0.9996 0.9992 0.9971 0.9888 0.9798 0.9676 0.9313 0.8247 0.1977 0.0447 0.0093 0.0000 0.0000 0.0000 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): -1.6495 -1.6495 -1.6453 -1.6453 -0.7530 -0.7530 -0.7298 -0.7298 3.0544 3.0544 3.0658 3.0658 3.6247 3.6247 3.6451 3.6451 3.8371 3.8371 3.9943 3.9943 4.0644 4.0644 4.1821 4.1821 4.2620 4.2620 4.3963 4.3963 4.6098 4.6098 4.7197 4.7197 4.9813 4.9813 5.1379 5.1380 5.1950 5.1950 5.4285 5.4285 5.5645 5.5645 5.6115 5.6115 5.7057 5.7057 5.7258 5.7258 5.9983 5.9983 6.0924 6.0924 6.2374 6.2374 6.3590 6.3590 6.5565 6.5565 6.6181 6.6181 7.0142 7.0142 7.0593 7.0593 7.2618 7.2618 7.3013 7.3013 7.6353 7.6353 7.7225 7.7225 7.7811 7.7811 7.8730 7.8730 8.0082 8.0082 8.0494 8.0494 8.2280 8.2280 8.2653 8.2653 8.3044 8.3044 8.3406 8.3406 8.3545 8.3545 8.4025 8.4025 8.4466 8.4466 8.4866 8.4866 8.7462 8.7463 8.7929 8.7929 8.9669 8.9669 9.0359 9.0359 9.3797 9.3797 9.4626 9.4626 10.0036 10.0036 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 0.9999 0.9999 0.9979 0.9979 0.9941 0.9941 0.8315 0.8315 0.1620 0.1619 0.0101 0.0101 0.0000 0.0000 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): -1.8868 -1.8850 -1.2968 -1.2806 -0.9304 -0.9208 -0.6677 -0.6545 2.8489 2.8748 3.1963 3.2065 3.5823 3.6665 3.6809 3.7413 3.7881 3.9180 3.9696 4.0693 4.0828 4.1020 4.1690 4.1827 4.2657 4.2826 4.3084 4.4542 4.5261 4.5574 4.7302 4.7638 4.8878 5.0016 5.0649 5.1923 5.2217 5.2239 5.3586 5.4435 5.4649 5.5286 5.5368 5.6338 5.7011 5.7191 5.7395 5.7466 5.8294 5.9265 6.0164 6.0328 6.0829 6.1378 6.3347 6.3374 6.3568 6.3958 6.9203 6.9269 7.0928 7.1077 7.2007 7.2283 7.2435 7.2963 7.3353 7.4249 7.7017 7.7192 7.7278 7.7415 7.7670 7.8179 7.8906 7.9498 8.0188 8.0819 8.0847 8.0858 8.2479 8.2652 8.2695 8.2999 8.3097 8.3394 8.3464 8.3596 8.3693 8.3802 8.4203 8.4359 8.4653 8.4842 8.4849 8.5108 8.7319 8.8041 8.8100 8.8286 8.8488 8.8691 9.2426 9.2619 9.2704 9.3570 9.3731 9.4664 9.7683 9.7934 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 0.9999 0.9998 0.9980 0.9967 0.9914 0.9827 0.9621 0.5719 0.2980 0.0466 0.0120 0.0114 0.0017 0.0000 0.0000 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): -1.5510 -1.5510 -1.5427 -1.5426 -0.8341 -0.8341 -0.8127 -0.8127 2.9059 2.9059 2.9379 2.9379 3.5417 3.5417 3.6153 3.6153 3.8530 3.8530 4.0275 4.0275 4.1138 4.1139 4.1835 4.1835 4.2768 4.2769 4.3621 4.3621 4.4947 4.4947 4.7103 4.7103 4.9719 4.9719 5.1053 5.1053 5.2665 5.2665 5.3585 5.3585 5.4929 5.4930 5.5895 5.5895 5.6603 5.6603 5.7817 5.7817 5.8798 5.8798 5.9858 5.9858 6.0911 6.0911 6.1812 6.1813 6.7295 6.7295 6.7950 6.7950 7.2576 7.2576 7.3256 7.3256 7.3794 7.3794 7.4425 7.4425 7.6938 7.6938 7.7424 7.7424 7.8734 7.8734 7.9281 7.9281 8.0063 8.0063 8.0563 8.0563 8.2469 8.2469 8.2799 8.2799 8.3078 8.3078 8.3395 8.3395 8.3757 8.3757 8.4034 8.4034 8.4330 8.4331 8.4854 8.4854 8.7885 8.7885 8.8107 8.8107 9.0771 9.0771 9.1844 9.1844 9.5658 9.5658 9.6486 9.6486 9.8666 9.8666 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 0.9998 0.9998 0.9980 0.9980 0.9726 0.9725 0.8221 0.8220 0.3434 0.3434 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4242 ev ! total energy = -584.68635861 Ry Harris-Foulkes estimate = -584.68635861 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.96661040 Ry hartree contribution = 102.11162922 Ry xc contribution = -265.80413895 Ry ewald contribution = -385.02508243 Ry smearing contrib. (-TS) = -0.00215605 Ry convergence has been achieved in 19 iterations Writing output data file FeSbPt.save init_run : 14.18s CPU 32.99s WALL ( 1 calls) electrons : 435.90s CPU 444.01s WALL ( 1 calls) Called by init_run: wfcinit : 8.56s CPU 9.89s WALL ( 1 calls) potinit : 0.57s CPU 2.53s WALL ( 1 calls) Called by electrons: c_bands : 336.36s CPU 341.20s WALL ( 19 calls) sum_band : 63.08s CPU 64.08s WALL ( 19 calls) v_of_rho : 0.76s CPU 2.17s WALL ( 20 calls) v_h : 0.12s CPU 0.19s WALL ( 20 calls) v_xc : 0.63s CPU 1.39s WALL ( 20 calls) newd : 36.38s CPU 36.72s WALL ( 20 calls) mix_rho : 1.03s CPU 1.87s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.72s WALL ( 546 calls) cegterg : 321.23s CPU 325.70s WALL ( 266 calls) Called by sum_band: sum_band:bec : 6.88s CPU 6.92s WALL ( 266 calls) addusdens : 14.54s CPU 14.63s WALL ( 19 calls) Called by *egterg: h_psi : 166.32s CPU 168.42s WALL ( 1008 calls) s_psi : 29.90s CPU 30.00s WALL ( 1008 calls) g_psi : 0.24s CPU 0.24s WALL ( 728 calls) cdiaghg : 82.37s CPU 82.44s WALL ( 994 calls) cegterg:over : 21.08s CPU 21.08s WALL ( 728 calls) cegterg:upda : 6.72s CPU 6.92s WALL ( 728 calls) cegterg:last : 3.84s CPU 3.87s WALL ( 270 calls) Called by h_psi: h_psi:vloc : 112.45s CPU 113.25s WALL ( 1008 calls) h_psi:vnl : 53.51s CPU 54.73s WALL ( 1008 calls) add_vuspsi : 23.31s CPU 23.95s WALL ( 1008 calls) General routines calbec : 42.66s CPU 43.19s WALL ( 1274 calls) fft : 1.59s CPU 2.97s WALL ( 604 calls) ffts : 0.12s CPU 0.12s WALL ( 156 calls) fftw : 128.19s CPU 128.51s WALL ( 347804 calls) interpolate : 0.39s CPU 0.41s WALL ( 156 calls) Parallel routines fft_scatter : 78.70s CPU 77.67s WALL ( 348564 calls) PWSCF : 7m40.81s CPU 8m47.68s WALL This run was terminated on: 2:19:14 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=