Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:25:30 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 59 39 10 2223 1187 172 Max 60 40 11 2227 1207 177 Sum 4259 2821 777 160227 86169 12649 bravais-lattice index = 14 lattice parameter (alat) = 14.0272 a.u. unit-cell volume = 2046.3091 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 14.027155 celldm(2)= 1.000000 celldm(3)= 0.757391 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.204296 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.204296 0.978909 0.000000 ) a(3) = ( 0.000000 0.000000 0.757391 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.208698 -0.000000 ) b(2) = ( 0.000000 1.021545 -0.000000 ) b(3) = ( 0.000000 0.000000 1.320322 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 1.00) Se 6.00 78.96000 Se( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3786954 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3786954 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3300806), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6601611), wk = 0.0277778 k( 4) = ( 0.0000000 0.3405151 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3405151 0.3300806), wk = 0.1111111 k( 6) = ( 0.0000000 0.3405151 -0.6601611), wk = 0.0555556 k( 7) = ( 0.3333333 0.0695660 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0695660 0.3300806), wk = 0.1111111 k( 9) = ( 0.3333333 0.0695660 -0.6601611), wk = 0.0555556 k( 10) = ( 0.3333333 0.4100812 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4100812 0.3300806), wk = 0.1111111 k( 12) = ( 0.3333333 0.4100812 -0.6601611), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2709491 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2709491 0.3300806), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2709491 -0.6601611), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 160227 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 86169 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 312, 104) NL pseudopotentials 0.69 Mb ( 156, 288) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2227) G-vector shells 0.01 Mb ( 1093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 312, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 0.91 Mb ( 288, 2, 104) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 85.95974, renormalised to 86.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 65.6 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.8 total cpu time spent up to now is 17.8 secs total energy = -487.52344260 Ry Harris-Foulkes estimate = -487.89301194 Ry estimated scf accuracy < 0.50134507 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 3.7 total cpu time spent up to now is 26.7 secs total energy = -486.77763354 Ry Harris-Foulkes estimate = -488.74326351 Ry estimated scf accuracy < 9.96966184 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 3.2 total cpu time spent up to now is 35.3 secs total energy = -487.72841516 Ry Harris-Foulkes estimate = -487.83807845 Ry estimated scf accuracy < 0.52672299 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 1.7 total cpu time spent up to now is 40.7 secs total energy = -487.78578444 Ry Harris-Foulkes estimate = -487.79298697 Ry estimated scf accuracy < 0.02983810 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 2.3 total cpu time spent up to now is 47.5 secs total energy = -487.78986423 Ry Harris-Foulkes estimate = -487.79143131 Ry estimated scf accuracy < 0.00421490 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 2.3 total cpu time spent up to now is 54.3 secs total energy = -487.79063222 Ry Harris-Foulkes estimate = -487.79079846 Ry estimated scf accuracy < 0.00036038 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 2.1 total cpu time spent up to now is 60.9 secs total energy = -487.79071922 Ry Harris-Foulkes estimate = -487.79072307 Ry estimated scf accuracy < 0.00001665 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 68.1 secs total energy = -487.79072263 Ry Harris-Foulkes estimate = -487.79072391 Ry estimated scf accuracy < 0.00000275 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.3 total cpu time spent up to now is 74.9 secs total energy = -487.79072293 Ry Harris-Foulkes estimate = -487.79072420 Ry estimated scf accuracy < 0.00000436 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 80.6 secs total energy = -487.79072356 Ry Harris-Foulkes estimate = -487.79072359 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.3 total cpu time spent up to now is 87.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10771 PWs) bands (ev): -24.9980 -24.9980 -24.9966 -24.9966 -8.6943 -8.6943 -8.6750 -8.6750 -8.5068 -8.5068 -8.4306 -8.4306 -8.4164 -8.4164 -8.4123 -8.4123 -8.3876 -8.3876 -7.9346 -7.9346 -7.3121 -7.3121 -7.2692 -7.2692 -7.0678 -7.0678 -7.0492 -7.0492 0.0095 0.0095 0.3597 0.3597 0.4912 0.4912 1.0873 1.0873 1.4562 1.4562 1.6868 1.6868 1.8690 1.8690 2.1284 2.1284 2.2066 2.2066 2.2799 2.2799 2.5042 2.5042 2.5585 2.5585 2.6923 2.6923 2.7652 2.7652 2.8734 2.8734 3.0276 3.0276 3.5088 3.5088 3.5674 3.5674 3.7843 3.7843 4.0444 4.0444 4.1374 4.1374 4.2717 4.2717 4.5176 4.5176 4.7992 4.7992 4.9755 4.9755 5.0062 5.0062 5.0844 5.0844 5.0986 5.0986 5.3080 5.3080 5.6675 5.6675 5.7069 5.7069 5.8913 5.8913 5.9484 5.9484 5.9793 5.9793 6.0900 6.0900 6.4955 6.4955 6.6471 6.6471 7.1791 7.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3301 ( 10763 PWs) bands (ev): -24.9977 -24.9977 -24.9967 -24.9967 -8.7082 -8.7082 -8.6940 -8.6940 -8.5082 -8.5082 -8.4540 -8.4540 -8.4186 -8.4186 -8.4012 -8.4012 -8.2706 -8.2706 -7.9764 -7.9764 -7.2866 -7.2866 -7.2428 -7.2428 -7.1007 -7.1007 -7.0933 -7.0933 0.1067 0.1067 0.3347 0.3347 0.4330 0.4330 1.0766 1.0766 1.2474 1.2474 1.4987 1.4987 2.0368 2.0368 2.2631 2.2631 2.3446 2.3446 2.3796 2.3796 2.4478 2.4478 2.5246 2.5246 2.6241 2.6241 2.6636 2.6636 2.9551 2.9551 3.0237 3.0237 3.1223 3.1223 3.5025 3.5025 3.6665 3.6665 4.1681 4.1681 4.2193 4.2193 4.3952 4.3952 4.4238 4.4238 4.7235 4.7235 4.8845 4.8845 4.9925 4.9925 5.0725 5.0725 5.1558 5.1558 5.2081 5.2081 5.8024 5.8024 5.9710 5.9710 6.0193 6.0193 6.0509 6.0509 6.0975 6.0975 6.2511 6.2511 6.3026 6.3026 6.6639 6.6639 7.0286 7.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6602 ( 10782 PWs) bands (ev): -24.9971 -24.9971 -24.9971 -24.9971 -8.7166 -8.7166 -8.7166 -8.7166 -8.4880 -8.4880 -8.4880 -8.4880 -8.3972 -8.3972 -8.3972 -8.3972 -8.0997 -8.0997 -8.0997 -8.0997 -7.2058 -7.2058 -7.2058 -7.2058 -7.1697 -7.1697 -7.1697 -7.1697 0.2373 0.2373 0.2373 0.2373 0.6577 0.6577 0.6577 0.6577 1.3349 1.3349 1.3349 1.3349 2.2792 2.2792 2.2792 2.2792 2.4431 2.4431 2.4431 2.4431 2.4695 2.4695 2.4695 2.4695 2.5692 2.5692 2.5692 2.5692 2.8086 2.8086 2.8086 2.8086 3.1956 3.1956 3.1956 3.1956 3.9995 3.9995 3.9995 3.9995 4.3893 4.3893 4.3893 4.3893 4.4834 4.4834 4.4834 4.4834 4.7987 4.7987 4.7987 4.7987 5.1097 5.1097 5.1097 5.1097 5.5992 5.5992 5.5992 5.5992 6.1230 6.1230 6.1230 6.1230 6.3177 6.3177 6.3177 6.3177 6.5054 6.5054 6.5054 6.5054 6.6318 6.6318 6.6318 6.6318 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 0.0005 0.0005 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 = 0.0000 0.3405-0.0000 ( 10792 PWs) bands (ev): -24.9979 -24.9979 -24.9967 -24.9967 -8.7032 -8.7032 -8.6876 -8.6876 -8.5140 -8.5140 -8.4371 -8.4371 -8.4234 -8.4234 -8.4130 -8.4130 -8.2947 -8.2947 -7.9608 -7.9608 -7.4065 -7.4065 -7.2139 -7.2139 -7.1010 -7.1010 -7.0163 -7.0163 0.2303 0.2303 0.4373 0.4373 0.5433 0.5433 1.1125 1.1125 1.5916 1.5916 1.6735 1.6735 1.9004 1.9004 1.9856 1.9856 2.0472 2.0472 2.3045 2.3045 2.4347 2.4347 2.5466 2.5466 2.6000 2.6000 2.6761 2.6761 2.7386 2.7386 2.9840 2.9840 3.4028 3.4028 3.5220 3.5220 3.7452 3.7452 4.1454 4.1454 4.1546 4.1546 4.2992 4.2992 4.6349 4.6349 4.7915 4.7915 4.9451 4.9451 4.9592 4.9592 5.0172 5.0172 5.0968 5.0968 5.3223 5.3223 5.4988 5.4988 5.7747 5.7747 5.8224 5.8224 5.9122 5.9122 5.9718 5.9718 6.0934 6.0934 6.2513 6.2513 6.6222 6.6222 7.0169 7.0169 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 0.4249 0.4249 0.0000 0.0000 0.0000 0.0000 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 0.3405 0.3301 ( 10781 PWs) bands (ev): -24.9976 -24.9976 -24.9968 -24.9968 -8.7116 -8.7116 -8.6957 -8.6957 -8.5049 -8.5049 -8.4552 -8.4552 -8.4204 -8.4204 -8.4046 -8.4046 -8.2353 -8.2353 -7.9816 -7.9816 -7.3453 -7.3453 -7.2173 -7.2173 -7.1190 -7.1190 -7.0809 -7.0809 0.3152 0.3152 0.4165 0.4165 0.5720 0.5720 1.1102 1.1102 1.3107 1.3107 1.4998 1.4998 1.9887 1.9887 2.0341 2.0341 2.2592 2.2592 2.3479 2.3479 2.4244 2.4244 2.4467 2.4467 2.5402 2.5402 2.6022 2.6022 2.7964 2.7964 2.9512 2.9512 3.1589 3.1589 3.3922 3.3922 3.6860 3.6860 4.1915 4.1915 4.2647 4.2647 4.4310 4.4310 4.5314 4.5314 4.7082 4.7082 4.8754 4.8754 4.9844 4.9844 5.0677 5.0677 5.2297 5.2297 5.3436 5.3436 5.5533 5.5533 5.8241 5.8241 5.9337 5.9337 6.0399 6.0399 6.1297 6.1297 6.2691 6.2691 6.3136 6.3136 6.5969 6.5969 6.9270 6.9270 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 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 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 0.3405-0.6602 ( 10776 PWs) bands (ev): -24.9971 -24.9971 -24.9971 -24.9971 -8.7162 -8.7162 -8.7156 -8.7156 -8.4854 -8.4854 -8.4840 -8.4840 -8.3994 -8.3994 -8.3986 -8.3986 -8.0930 -8.0930 -8.0929 -8.0929 -7.2242 -7.2242 -7.2240 -7.2240 -7.1693 -7.1693 -7.1692 -7.1692 0.3880 0.3880 0.3944 0.3944 0.7739 0.7739 0.7824 0.7824 1.3627 1.3627 1.3635 1.3635 2.0899 2.0899 2.1184 2.1184 2.2411 2.2411 2.2690 2.2690 2.3877 2.3877 2.3912 2.3912 2.5382 2.5382 2.5387 2.5387 2.8733 2.8733 2.8861 2.8861 3.0748 3.0748 3.0905 3.0905 4.0268 4.0268 4.0281 4.0281 4.4221 4.4221 4.4281 4.4281 4.5270 4.5270 4.5286 4.5286 4.7891 4.7891 4.7910 4.7910 5.2569 5.2569 5.2748 5.2748 5.5142 5.5142 5.5313 5.5313 6.0176 6.0176 6.0251 6.0251 6.2540 6.2540 6.2658 6.2658 6.4095 6.4095 6.4221 6.4221 6.5901 6.5901 6.5951 6.5951 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 0.1920 0.1920 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0696-0.0000 ( 10792 PWs) bands (ev): -24.9979 -24.9979 -24.9967 -24.9967 -8.7032 -8.7032 -8.6876 -8.6876 -8.5140 -8.5140 -8.4371 -8.4371 -8.4234 -8.4234 -8.4130 -8.4130 -8.2947 -8.2947 -7.9608 -7.9608 -7.4065 -7.4065 -7.2139 -7.2139 -7.1010 -7.1010 -7.0162 -7.0162 0.2303 0.2303 0.4373 0.4373 0.5434 0.5434 1.1125 1.1125 1.5916 1.5916 1.6735 1.6735 1.9004 1.9004 1.9855 1.9855 2.0472 2.0472 2.3045 2.3045 2.4347 2.4347 2.5466 2.5466 2.6000 2.6000 2.6761 2.6761 2.7386 2.7386 2.9840 2.9840 3.4028 3.4028 3.5220 3.5220 3.7452 3.7452 4.1454 4.1454 4.1546 4.1546 4.2992 4.2992 4.6349 4.6349 4.7915 4.7915 4.9451 4.9451 4.9592 4.9592 5.0172 5.0172 5.0968 5.0968 5.3223 5.3223 5.4988 5.4988 5.7747 5.7747 5.8224 5.8224 5.9122 5.9122 5.9718 5.9718 6.0934 6.0934 6.2513 6.2513 6.6222 6.6222 7.0169 7.0169 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 0.4248 0.4248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0696 0.3301 ( 10781 PWs) bands (ev): -24.9976 -24.9976 -24.9968 -24.9968 -8.7116 -8.7116 -8.6957 -8.6957 -8.5049 -8.5049 -8.4552 -8.4552 -8.4204 -8.4204 -8.4046 -8.4046 -8.2353 -8.2353 -7.9816 -7.9816 -7.3453 -7.3453 -7.2173 -7.2173 -7.1190 -7.1190 -7.0809 -7.0809 0.3152 0.3152 0.4166 0.4166 0.5720 0.5720 1.1101 1.1101 1.3107 1.3107 1.4998 1.4998 1.9887 1.9887 2.0341 2.0341 2.2592 2.2592 2.3479 2.3479 2.4244 2.4244 2.4467 2.4467 2.5402 2.5402 2.6022 2.6022 2.7964 2.7964 2.9512 2.9512 3.1589 3.1589 3.3922 3.3922 3.6860 3.6860 4.1915 4.1915 4.2647 4.2647 4.4310 4.4310 4.5314 4.5314 4.7082 4.7082 4.8754 4.8754 4.9844 4.9844 5.0677 5.0677 5.2297 5.2297 5.3436 5.3436 5.5533 5.5533 5.8241 5.8241 5.9337 5.9337 6.0399 6.0399 6.1297 6.1297 6.2691 6.2691 6.3136 6.3136 6.5969 6.5969 6.9270 6.9270 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 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0696-0.6602 ( 10776 PWs) bands (ev): -24.9971 -24.9971 -24.9971 -24.9971 -8.7162 -8.7162 -8.7156 -8.7156 -8.4854 -8.4854 -8.4840 -8.4840 -8.3994 -8.3994 -8.3986 -8.3986 -8.0930 -8.0930 -8.0929 -8.0929 -7.2242 -7.2242 -7.2241 -7.2241 -7.1692 -7.1692 -7.1692 -7.1692 0.3880 0.3880 0.3944 0.3944 0.7739 0.7739 0.7824 0.7824 1.3627 1.3627 1.3634 1.3634 2.0899 2.0899 2.1184 2.1184 2.2411 2.2411 2.2690 2.2690 2.3877 2.3877 2.3912 2.3912 2.5382 2.5382 2.5387 2.5387 2.8733 2.8733 2.8861 2.8861 3.0748 3.0748 3.0905 3.0905 4.0268 4.0268 4.0281 4.0281 4.4221 4.4221 4.4281 4.4281 4.5270 4.5270 4.5286 4.5286 4.7891 4.7891 4.7910 4.7910 5.2569 5.2569 5.2748 5.2748 5.5142 5.5142 5.5313 5.5313 6.0176 6.0176 6.0251 6.0251 6.2540 6.2540 6.2658 6.2658 6.4095 6.4095 6.4221 6.4221 6.5901 6.5901 6.5951 6.5951 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 0.1921 0.1921 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4101-0.0000 ( 10793 PWs) bands (ev): -24.9978 -24.9978 -24.9967 -24.9967 -8.7108 -8.7108 -8.6915 -8.6915 -8.5085 -8.5085 -8.4449 -8.4449 -8.4257 -8.4257 -8.4075 -8.4075 -8.2553 -8.2553 -7.9613 -7.9613 -7.4396 -7.4396 -7.2343 -7.2343 -7.1207 -7.1207 -6.9880 -6.9880 0.4566 0.4566 0.5854 0.5854 0.7017 0.7017 1.0565 1.0565 1.5475 1.5475 1.6782 1.6782 1.8070 1.8070 1.8772 1.8772 2.0093 2.0093 2.3116 2.3116 2.3464 2.3464 2.4845 2.4845 2.5997 2.5997 2.6594 2.6594 2.7365 2.7365 2.8118 2.8118 3.2005 3.2005 3.5189 3.5189 3.8526 3.8526 4.1686 4.1686 4.2048 4.2048 4.2612 4.2612 4.7183 4.7183 4.7949 4.7949 4.8781 4.8781 4.9231 4.9231 4.9838 4.9838 5.0954 5.0954 5.3254 5.3254 5.4637 5.4637 5.7054 5.7054 5.8908 5.8908 5.9243 5.9243 5.9627 5.9627 6.0062 6.0062 6.1087 6.1087 6.6860 6.6860 6.7569 6.7569 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 0.9069 0.9069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4101 0.3301 ( 10795 PWs) bands (ev): -24.9976 -24.9976 -24.9968 -24.9968 -8.7089 -8.7089 -8.6988 -8.6988 -8.4997 -8.4997 -8.4578 -8.4578 -8.4284 -8.4284 -8.4051 -8.4051 -8.2095 -8.2095 -7.9799 -7.9799 -7.3604 -7.3604 -7.2322 -7.2322 -7.1499 -7.1499 -7.0583 -7.0583 0.5487 0.5487 0.6093 0.6093 0.7200 0.7200 1.0459 1.0459 1.3494 1.3494 1.4572 1.4572 1.8583 1.8583 2.0257 2.0257 2.1055 2.1055 2.1877 2.1877 2.2934 2.2934 2.4421 2.4421 2.5030 2.5030 2.5951 2.5951 2.7221 2.7221 2.9002 2.9002 3.1262 3.1262 3.4279 3.4279 3.6855 3.6855 4.2346 4.2346 4.2941 4.2941 4.4141 4.4141 4.5894 4.5894 4.6926 4.6926 4.8683 4.8683 4.9828 4.9828 5.1013 5.1013 5.2542 5.2542 5.3953 5.3953 5.4721 5.4721 5.7925 5.7925 5.8253 5.8253 5.9465 5.9465 6.0806 6.0806 6.1754 6.1754 6.2922 6.2922 6.6163 6.6163 6.7618 6.7618 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 0.9993 0.9993 0.8402 0.8402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4101-0.6602 ( 10774 PWs) bands (ev): -24.9971 -24.9971 -24.9971 -24.9971 -8.7151 -8.7151 -8.7125 -8.7125 -8.4871 -8.4871 -8.4734 -8.4734 -8.4107 -8.4107 -8.3986 -8.3986 -8.0866 -8.0866 -8.0852 -8.0852 -7.2212 -7.2212 -7.2198 -7.2198 -7.1901 -7.1901 -7.1890 -7.1890 0.6061 0.6061 0.6073 0.6073 0.8588 0.8588 0.8762 0.8762 1.3559 1.3559 1.4032 1.4032 1.8767 1.8767 1.9299 1.9299 2.1238 2.1238 2.1739 2.1739 2.2627 2.2627 2.2714 2.2714 2.5114 2.5114 2.5208 2.5208 2.9086 2.9086 2.9341 2.9341 3.0261 3.0261 3.0396 3.0396 4.0216 4.0216 4.0261 4.0261 4.4719 4.4719 4.4821 4.4821 4.5479 4.5479 4.5516 4.5516 4.7878 4.7878 4.7925 4.7925 5.3323 5.3323 5.3422 5.3422 5.5029 5.5029 5.5263 5.5263 5.9170 5.9170 5.9175 5.9175 6.1133 6.1133 6.1134 6.1134 6.3576 6.3576 6.3692 6.3692 6.5956 6.5956 6.6082 6.6082 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 0.3527 0.3527 0.0888 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2709-0.0000 ( 10810 PWs) bands (ev): -24.9978 -24.9978 -24.9967 -24.9967 -8.7014 -8.7014 -8.6958 -8.6958 -8.5013 -8.5013 -8.4545 -8.4545 -8.4302 -8.4302 -8.4063 -8.4063 -8.2611 -8.2611 -7.9690 -7.9690 -7.3386 -7.3386 -7.3175 -7.3175 -7.1207 -7.1207 -6.9929 -6.9929 0.5128 0.5128 0.5957 0.5957 0.6386 0.6386 1.1414 1.1414 1.4857 1.4857 1.5493 1.5493 1.6829 1.6829 1.8971 1.8971 2.1658 2.1658 2.2677 2.2677 2.4400 2.4400 2.4758 2.4758 2.6291 2.6291 2.6722 2.6722 2.7662 2.7662 2.7755 2.7755 3.2753 3.2753 3.5094 3.5094 3.8372 3.8372 4.1450 4.1450 4.1660 4.1660 4.2471 4.2471 4.6950 4.6950 4.8035 4.8035 4.9221 4.9221 4.9349 4.9349 4.9885 4.9885 5.0950 5.0950 5.3139 5.3139 5.5341 5.5341 5.7686 5.7686 5.8411 5.8411 5.9026 5.9026 5.9245 5.9245 5.9653 5.9653 6.0402 6.0402 6.6969 6.6969 6.8573 6.8573 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 0.0521 0.0521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2709 0.3301 ( 10801 PWs) bands (ev): -24.9976 -24.9976 -24.9968 -24.9968 -8.7087 -8.7087 -8.6991 -8.6991 -8.4941 -8.4941 -8.4625 -8.4625 -8.4255 -8.4255 -8.4048 -8.4048 -8.2163 -8.2163 -7.9828 -7.9828 -7.3061 -7.3061 -7.2791 -7.2791 -7.1493 -7.1493 -7.0608 -7.0608 0.5153 0.5153 0.5707 0.5707 0.7352 0.7352 1.2430 1.2430 1.2866 1.2866 1.3590 1.3590 1.8555 1.8555 1.9713 1.9713 2.0534 2.0534 2.2901 2.2901 2.3311 2.3311 2.4290 2.4290 2.4599 2.4599 2.6201 2.6201 2.8057 2.8057 2.8676 2.8676 3.1215 3.1215 3.5483 3.5483 3.6666 3.6666 4.1813 4.1813 4.3105 4.3105 4.3689 4.3689 4.5715 4.5715 4.7009 4.7009 4.8684 4.8684 4.9871 4.9871 5.1484 5.1484 5.2086 5.2086 5.2661 5.2661 5.6624 5.6624 5.7836 5.7836 5.8529 5.8529 5.9360 5.9360 5.9740 5.9740 6.1613 6.1613 6.2333 6.2333 6.6635 6.6635 6.7316 6.7316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2709-0.6602 ( 10762 PWs) bands (ev): -24.9971 -24.9971 -24.9971 -24.9971 -8.7140 -8.7140 -8.7140 -8.7140 -8.4808 -8.4808 -8.4808 -8.4808 -8.4035 -8.4035 -8.4035 -8.4035 -8.0867 -8.0867 -8.0867 -8.0867 -7.2088 -7.2088 -7.2088 -7.2088 -7.2009 -7.2009 -7.2009 -7.2009 0.5451 0.5451 0.5451 0.5451 0.9761 0.9761 0.9761 0.9761 1.3004 1.3004 1.3004 1.3004 1.9124 1.9124 1.9124 1.9124 2.1766 2.1766 2.1766 2.1766 2.2355 2.2355 2.2356 2.2356 2.5134 2.5134 2.5134 2.5134 2.9519 2.9519 2.9519 2.9519 3.1033 3.1033 3.1033 3.1033 3.9919 3.9919 3.9919 3.9919 4.4952 4.4952 4.4952 4.4952 4.5266 4.5266 4.5266 4.5266 4.7951 4.7951 4.7951 4.7951 5.2691 5.2691 5.2691 5.2691 5.5727 5.5727 5.5727 5.5727 5.9537 5.9537 5.9537 5.9537 6.0158 6.0158 6.0158 6.0158 6.4530 6.4530 6.4530 6.4530 6.5089 6.5089 6.5089 6.5089 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 0.0032 0.0032 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 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 5.4947 ev ! total energy = -487.79072359 Ry Harris-Foulkes estimate = -487.79072359 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.04428453 Ry hartree contribution = 127.55570624 Ry xc contribution = -183.85317041 Ry ewald contribution = -284.44836405 Ry smearing contrib. (-TS) = -0.00061086 Ry convergence has been achieved in 11 iterations Writing output data file KFe2Se3.save init_run : 3.14s CPU 3.25s WALL ( 1 calls) electrons : 80.66s CPU 81.61s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 2.74s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 67.96s CPU 68.71s WALL ( 12 calls) sum_band : 11.30s CPU 11.46s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 1.29s CPU 1.31s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 375 calls) cegterg : 65.94s CPU 66.64s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 180 calls) addusdens : 0.79s CPU 0.79s WALL ( 12 calls) Called by *egterg: h_psi : 44.93s CPU 45.64s WALL ( 638 calls) s_psi : 4.30s CPU 4.30s WALL ( 638 calls) g_psi : 0.07s CPU 0.06s WALL ( 443 calls) cdiaghg : 12.75s CPU 12.76s WALL ( 608 calls) cegterg:over : 2.54s CPU 2.58s WALL ( 443 calls) cegterg:upda : 1.48s CPU 1.51s WALL ( 443 calls) cegterg:last : 0.67s CPU 0.66s WALL ( 180 calls) cdiaghg:chol : 0.55s CPU 0.55s WALL ( 608 calls) cdiaghg:inve : 0.37s CPU 0.38s WALL ( 608 calls) cdiaghg:para : 0.81s CPU 0.82s WALL ( 1216 calls) Called by h_psi: h_psi:vloc : 38.45s CPU 39.17s WALL ( 638 calls) h_psi:vnl : 6.38s CPU 6.38s WALL ( 638 calls) add_vuspsi : 3.34s CPU 3.34s WALL ( 638 calls) General routines calbec : 4.19s CPU 4.21s WALL ( 818 calls) fft : 0.20s CPU 0.20s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 44.36s CPU 45.25s WALL ( 236112 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 28.74s CPU 28.88s WALL ( 236574 calls) PWSCF : 1m29.82s CPU 1m32.27s WALL This run was terminated on: 20:27: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=