Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:23 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 36 processors 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 37 10 1359 907 138 Max 50 38 11 1362 927 143 Sum 1735 1333 379 48961 33013 5065 bravais-lattice index = 14 lattice parameter (alat) = 10.0099 a.u. unit-cell volume = 734.7880 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 10.009879 celldm(2)= 1.000000 celldm(3)= 0.845951 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.845951 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.182102 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2364204), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4728409), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2364204), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4728409), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2364204), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4728409), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2364204), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4728409), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2364204), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4728409), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 48961 G-vectors FFT dimensions: ( 54, 54, 45) Smooth grid: 33013 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 248, 80) NL pseudopotentials 0.39 Mb ( 124, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1360) G-vector shells 0.00 Mb ( 638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 248, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.50 Mb ( 204, 2, 80) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 65.99511, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.1 secs total energy = -671.57029788 Ry Harris-Foulkes estimate = -672.55363098 Ry estimated scf accuracy < 1.18717249 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 4.8 total cpu time spent up to now is 10.7 secs total energy = -669.63771902 Ry Harris-Foulkes estimate = -675.40783343 Ry estimated scf accuracy < 28.95511881 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.8 secs total energy = -672.36593850 Ry Harris-Foulkes estimate = -672.37781590 Ry estimated scf accuracy < 0.05083583 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.4 secs total energy = -672.37120394 Ry Harris-Foulkes estimate = -672.37204384 Ry estimated scf accuracy < 0.00186535 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 4.9 total cpu time spent up to now is 21.9 secs total energy = -672.37187488 Ry Harris-Foulkes estimate = -672.37193812 Ry estimated scf accuracy < 0.00016663 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.4 total cpu time spent up to now is 24.8 secs total energy = -672.37189234 Ry Harris-Foulkes estimate = -672.37193796 Ry estimated scf accuracy < 0.00013904 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 1.2 total cpu time spent up to now is 27.2 secs total energy = -672.37191399 Ry Harris-Foulkes estimate = -672.37191608 Ry estimated scf accuracy < 0.00000897 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.7 total cpu time spent up to now is 30.0 secs total energy = -672.37191554 Ry Harris-Foulkes estimate = -672.37191589 Ry estimated scf accuracy < 0.00000078 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.1 total cpu time spent up to now is 33.2 secs total energy = -672.37191573 Ry Harris-Foulkes estimate = -672.37191576 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.3 total cpu time spent up to now is 36.1 secs total energy = -672.37191575 Ry Harris-Foulkes estimate = -672.37191575 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.3 total cpu time spent up to now is 38.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -9.6263 -9.6263 -9.5909 -9.5909 -9.5146 -9.5146 -9.4813 -9.4813 -9.4771 -9.4771 -9.4683 -9.4683 -8.6077 -8.6077 -8.5952 -8.5952 -8.5292 -8.5292 -8.4877 -8.4877 -8.4774 -8.4774 -8.4623 -8.4623 -8.4274 -8.4274 -8.4253 -8.4253 -8.4013 -8.4013 1.4056 1.4056 5.5057 5.5057 7.4346 7.4346 8.5790 8.5790 8.7809 8.7809 9.2001 9.2001 9.4327 9.4327 9.4604 9.4604 9.9598 9.9598 10.1317 10.1317 10.5379 10.5379 10.5577 10.5577 10.9822 10.9822 11.0103 11.0103 12.1622 12.1622 12.2090 12.2090 12.3087 12.3087 12.3701 12.3701 12.4257 12.4257 13.1886 13.1886 13.3077 13.3077 13.9544 13.9544 14.0787 14.0787 15.0450 15.0450 15.4308 15.4308 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 0.9561 0.9561 0.1921 0.1921 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 k = 0.0000 0.0000 0.2364 ( 4099 PWs) bands (ev): -9.6255 -9.6255 -9.5897 -9.5897 -9.5160 -9.5160 -9.4821 -9.4821 -9.4739 -9.4739 -9.4712 -9.4712 -8.6087 -8.6087 -8.5943 -8.5943 -8.5263 -8.5263 -8.4909 -8.4909 -8.4756 -8.4756 -8.4583 -8.4583 -8.4317 -8.4317 -8.4292 -8.4292 -8.3956 -8.3956 1.7021 1.7021 5.1206 5.1206 7.2145 7.2145 8.2827 8.2827 8.9062 8.9062 9.1080 9.1080 9.7077 9.7077 9.9946 9.9946 10.1800 10.1800 10.2835 10.2835 10.5286 10.5286 10.5582 10.5582 10.9760 10.9760 11.0239 11.0239 12.1623 12.1623 12.2077 12.2077 12.2984 12.2984 12.3475 12.3475 12.4045 12.4045 13.1217 13.1217 13.2996 13.2996 13.3433 13.3433 13.4643 13.4643 14.7253 14.7253 15.4934 15.4934 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 0.9788 0.9788 0.5573 0.5573 0.0186 0.0186 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 0.4728 ( 4086 PWs) bands (ev): -9.6243 -9.6243 -9.5879 -9.5879 -9.5182 -9.5182 -9.4833 -9.4833 -9.4758 -9.4758 -9.4687 -9.4687 -8.6103 -8.6103 -8.5928 -8.5928 -8.5215 -8.5215 -8.4960 -8.4960 -8.4726 -8.4726 -8.4518 -8.4518 -8.4391 -8.4391 -8.4322 -8.4322 -8.3895 -8.3895 2.5300 2.5300 3.9805 3.9805 6.9653 6.9653 7.8348 7.8348 9.7565 9.7565 9.9393 9.9393 10.1880 10.1880 10.2437 10.2437 10.4038 10.4038 10.5187 10.5187 10.5548 10.5548 10.7062 10.7062 10.8997 10.8997 11.1300 11.1300 12.0298 12.0298 12.0619 12.0619 12.2329 12.2329 12.2559 12.2559 12.2836 12.2836 12.3118 12.3118 12.3811 12.3811 12.5894 12.5894 13.2899 13.2899 13.6960 13.6960 14.2134 14.2134 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 0.9998 0.9998 0.9991 0.9991 0.9928 0.9928 0.9454 0.9454 0.0964 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4123 PWs) bands (ev): -9.6252 -9.6252 -9.5873 -9.5873 -9.5259 -9.5259 -9.4810 -9.4810 -9.4741 -9.4741 -9.4667 -9.4667 -8.6075 -8.6075 -8.5916 -8.5916 -8.5258 -8.5258 -8.5046 -8.5046 -8.4765 -8.4765 -8.4486 -8.4486 -8.4234 -8.4234 -8.4209 -8.4209 -8.4017 -8.4017 1.6975 1.6975 5.3186 5.3186 6.2177 6.2177 8.1663 8.1663 9.0302 9.0302 9.2556 9.2556 9.5805 9.5805 9.6561 9.6561 10.4063 10.4063 10.4803 10.4803 10.5720 10.5720 10.6714 10.6714 10.8152 10.8152 11.1028 11.1028 12.1342 12.1342 12.1870 12.1870 12.3110 12.3110 12.3853 12.3853 12.5498 12.5498 13.3038 13.3038 13.5468 13.5468 14.1681 14.1681 14.3946 14.3946 15.3217 15.3217 15.5706 15.5706 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 0.9485 0.9485 0.0722 0.0722 0.0000 0.0000 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 0.2309 0.2364 ( 4128 PWs) bands (ev): -9.6247 -9.6247 -9.5863 -9.5863 -9.5268 -9.5268 -9.4816 -9.4816 -9.4713 -9.4713 -9.4691 -9.4691 -8.6077 -8.6077 -8.5912 -8.5912 -8.5239 -8.5239 -8.5030 -8.5030 -8.4793 -8.4793 -8.4462 -8.4462 -8.4279 -8.4279 -8.4221 -8.4221 -8.3965 -8.3965 1.9898 1.9898 5.1195 5.1195 6.2413 6.2413 8.1533 8.1533 8.4727 8.4727 9.0421 9.0421 9.7764 9.7764 10.2675 10.2675 10.4059 10.4059 10.4670 10.4670 10.6132 10.6132 10.6444 10.6444 10.8419 10.8419 11.0796 11.0796 12.1308 12.1308 12.2067 12.2067 12.3196 12.3196 12.3437 12.3437 12.4038 12.4038 13.2701 13.2701 13.3650 13.3650 13.5680 13.5680 13.6933 13.6933 14.7117 14.7117 15.0311 15.0311 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 0.9073 0.9073 0.6237 0.6237 0.0196 0.0196 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 0.2309 0.4728 ( 4110 PWs) bands (ev): -9.6237 -9.6237 -9.5846 -9.5846 -9.5282 -9.5282 -9.4820 -9.4820 -9.4739 -9.4739 -9.4667 -9.4667 -8.6079 -8.6079 -8.5906 -8.5906 -8.5208 -8.5208 -8.5007 -8.5007 -8.4836 -8.4836 -8.4438 -8.4438 -8.4321 -8.4321 -8.4236 -8.4236 -8.3905 -8.3905 2.7951 2.7951 4.2070 4.2070 6.3288 6.3288 7.6425 7.6425 9.2139 9.2139 9.2764 9.2764 9.7039 9.7039 10.1327 10.1327 10.3061 10.3061 10.6017 10.6017 10.7987 10.7987 10.8448 10.8448 11.0038 11.0038 11.0627 11.0627 11.9309 11.9309 11.9585 11.9585 12.2443 12.2443 12.3006 12.3006 12.3533 12.3533 12.3885 12.3885 12.4364 12.4364 12.9290 12.9290 13.4735 13.4735 14.0396 14.0396 15.1837 15.1837 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 0.9996 0.9996 0.9753 0.9753 0.4508 0.4508 0.0581 0.0581 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4135 PWs) bands (ev): -9.6236 -9.6236 -9.5776 -9.5776 -9.5464 -9.5464 -9.4798 -9.4798 -9.4715 -9.4715 -9.4639 -9.4639 -8.6066 -8.6066 -8.5806 -8.5806 -8.5373 -8.5373 -8.5193 -8.5193 -8.4568 -8.4568 -8.4437 -8.4437 -8.4208 -8.4208 -8.4131 -8.4131 -8.4008 -8.4008 2.5470 2.5470 3.9984 3.9984 5.7412 5.7412 7.6710 7.6710 9.1136 9.1136 9.3903 9.3903 9.7219 9.7219 10.1070 10.1070 10.4304 10.4304 10.4848 10.4848 10.5671 10.5671 10.7804 10.7804 11.0607 11.0607 11.3762 11.3762 11.8506 11.8506 11.9607 11.9607 12.2709 12.2709 12.3804 12.3804 13.0871 13.0871 13.4348 13.4348 13.8179 13.8179 14.4273 14.4273 14.6300 14.6300 15.0922 15.0922 15.5747 15.5747 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 0.9972 0.9972 0.1007 0.1007 0.0000 0.0000 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 0.4619 0.2364 ( 4123 PWs) bands (ev): -9.6231 -9.6231 -9.5769 -9.5769 -9.5467 -9.5467 -9.4806 -9.4806 -9.4694 -9.4694 -9.4652 -9.4652 -8.6058 -8.6058 -8.5804 -8.5804 -8.5369 -8.5369 -8.5189 -8.5189 -8.4594 -8.4594 -8.4444 -8.4444 -8.4193 -8.4193 -8.4136 -8.4136 -8.3985 -8.3985 2.8217 2.8217 4.2110 4.2110 5.6530 5.6530 7.9677 7.9677 8.1271 8.1271 9.2143 9.2143 9.6538 9.6538 9.7792 9.7792 10.3441 10.3441 10.5095 10.5095 10.7902 10.7902 10.9964 10.9964 11.0864 11.0864 11.3520 11.3520 11.7848 11.7848 12.1148 12.1148 12.2756 12.2756 12.3315 12.3315 12.3839 12.3839 12.9055 12.9055 13.2650 13.2650 14.2687 14.2687 14.4444 14.4444 14.6750 14.6750 16.3660 16.3660 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 0.9960 0.9960 0.8025 0.8025 0.0796 0.0796 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 0.4619 0.4728 ( 4134 PWs) bands (ev): -9.6222 -9.6222 -9.5757 -9.5757 -9.5472 -9.5472 -9.4807 -9.4807 -9.4699 -9.4699 -9.4644 -9.4644 -8.6043 -8.6043 -8.5800 -8.5800 -8.5365 -8.5365 -8.5181 -8.5181 -8.4633 -8.4633 -8.4464 -8.4464 -8.4180 -8.4180 -8.4121 -8.4121 -8.3954 -8.3954 3.5291 3.5291 4.5527 4.5527 5.2863 5.2863 6.9624 6.9624 8.7623 8.7623 8.8987 8.8987 9.0514 9.0514 9.7950 9.7950 9.8701 9.8701 10.6883 10.6883 10.9738 10.9738 11.1768 11.1768 11.2754 11.2754 11.3435 11.3435 11.7031 11.7031 11.7290 11.7290 12.0797 12.0797 12.2787 12.2787 12.3359 12.3359 12.3974 12.3974 12.4121 12.4121 13.1954 13.1954 13.9332 13.9332 15.3325 15.3325 17.1658 17.1658 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 0.9950 0.9950 0.7465 0.7465 0.0311 0.0311 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4143 PWs) bands (ev): -9.6239 -9.6239 -9.5803 -9.5803 -9.5418 -9.5418 -9.4805 -9.4805 -9.4708 -9.4708 -9.4650 -9.4650 -8.6072 -8.6072 -8.5834 -8.5834 -8.5309 -8.5309 -8.5192 -8.5192 -8.4650 -8.4650 -8.4412 -8.4412 -8.4196 -8.4196 -8.4144 -8.4144 -8.4022 -8.4022 2.2725 2.2725 4.9256 4.9256 4.9704 4.9704 8.2158 8.2158 9.2610 9.2610 9.3725 9.3725 9.6778 9.6778 9.8334 9.8334 10.1858 10.1858 10.5548 10.5548 10.5869 10.5869 10.8160 10.8160 10.9927 10.9927 11.2957 11.2957 11.9765 11.9765 12.0049 12.0049 12.2790 12.2790 12.3846 12.3846 12.9557 12.9557 13.3440 13.3440 13.5983 13.5983 14.5603 14.5603 15.0202 15.0202 15.2971 15.2971 15.3674 15.3674 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 0.9948 0.9948 0.0760 0.0760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2364 ( 4128 PWs) bands (ev): -9.6233 -9.6233 -9.5795 -9.5795 -9.5422 -9.5422 -9.4811 -9.4811 -9.4688 -9.4688 -9.4664 -9.4664 -8.6063 -8.6063 -8.5835 -8.5835 -8.5306 -8.5306 -8.5183 -8.5183 -8.4671 -8.4671 -8.4405 -8.4405 -8.4213 -8.4213 -8.4154 -8.4154 -8.3981 -8.3981 2.5541 2.5541 4.9514 4.9514 5.1501 5.1501 7.7665 7.7665 8.8313 8.8313 9.0024 9.0024 9.7903 9.7903 9.8811 9.8811 10.4577 10.4577 10.5054 10.5054 10.5449 10.5449 10.8114 10.8114 11.1053 11.1053 11.2616 11.2616 11.9113 11.9113 12.1097 12.1097 12.2218 12.2218 12.4099 12.4099 12.4604 12.4604 13.1677 13.1677 13.2321 13.2321 13.4845 13.4845 13.9531 13.9531 15.7479 15.7479 15.8164 15.8164 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 0.9999 0.9999 0.0127 0.0127 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4728 ( 4123 PWs) bands (ev): -9.6225 -9.6225 -9.5783 -9.5783 -9.5428 -9.5428 -9.4813 -9.4813 -9.4703 -9.4703 -9.4648 -9.4648 -8.6046 -8.6046 -8.5837 -8.5837 -8.5303 -8.5303 -8.5169 -8.5169 -8.4703 -8.4703 -8.4410 -8.4410 -8.4209 -8.4209 -8.4171 -8.4171 -8.3931 -8.3931 3.3031 3.3031 4.5678 4.5678 5.4971 5.4971 7.1995 7.1995 8.4565 8.4565 8.5372 8.5372 9.6339 9.6339 10.1067 10.1067 10.1794 10.1794 10.7402 10.7402 10.7939 10.7939 10.8235 10.8235 11.2116 11.2116 11.3679 11.3679 11.7353 11.7353 11.8309 11.8309 12.1823 12.1823 12.2677 12.2677 12.3215 12.3215 12.3596 12.3596 12.4881 12.4881 13.3319 13.3319 13.9247 13.9247 14.9177 14.9177 15.9130 15.9130 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 0.9978 0.9978 0.8947 0.8947 0.3409 0.3409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4139 PWs) bands (ev): -9.6230 -9.6230 -9.5709 -9.5709 -9.5563 -9.5563 -9.4803 -9.4803 -9.4686 -9.4686 -9.4644 -9.4644 -8.6066 -8.6066 -8.5728 -8.5728 -8.5514 -8.5514 -8.5139 -8.5139 -8.4614 -8.4614 -8.4349 -8.4349 -8.4184 -8.4184 -8.4105 -8.4105 -8.4025 -8.4025 3.2199 3.2199 3.6066 3.6066 4.7575 4.7575 8.5106 8.5106 9.2014 9.2014 9.4944 9.4944 9.6866 9.6866 9.8984 9.8984 10.3033 10.3033 10.3841 10.3841 10.5794 10.5794 10.6571 10.6571 11.3668 11.3668 11.5461 11.5461 11.7434 11.7434 11.7677 11.7677 12.2316 12.2316 12.4171 12.4171 13.4745 13.4745 13.6249 13.6249 13.7650 13.7650 14.1957 14.1957 14.2850 14.2850 15.0582 15.0582 15.1900 15.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2364 ( 4138 PWs) bands (ev): -9.6224 -9.6224 -9.5705 -9.5705 -9.5563 -9.5563 -9.4808 -9.4808 -9.4674 -9.4674 -9.4649 -9.4649 -8.6050 -8.6050 -8.5725 -8.5725 -8.5516 -8.5516 -8.5148 -8.5148 -8.4626 -8.4626 -8.4348 -8.4348 -8.4199 -8.4199 -8.4090 -8.4090 -8.4008 -8.4008 3.4712 3.4712 3.8503 3.8503 4.8947 4.8947 8.2192 8.2192 8.2946 8.2946 9.0983 9.0983 9.6825 9.6825 9.7745 9.7745 10.3768 10.3768 10.5400 10.5400 10.6955 10.6955 10.8385 10.8385 11.3610 11.3610 11.4617 11.4617 11.6670 11.6670 11.9267 11.9267 12.1432 12.1432 12.4409 12.4409 12.5885 12.5885 12.8364 12.8364 13.1492 13.1492 13.6986 13.6986 14.6791 14.6791 14.9800 14.9800 16.3691 16.3691 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4728 ( 4139 PWs) bands (ev): -9.6215 -9.6215 -9.5699 -9.5699 -9.5562 -9.5562 -9.4813 -9.4813 -9.4675 -9.4675 -9.4641 -9.4641 -8.6023 -8.6023 -8.5721 -8.5721 -8.5518 -8.5518 -8.5164 -8.5164 -8.4644 -8.4644 -8.4366 -8.4366 -8.4184 -8.4184 -8.4079 -8.4079 -8.3984 -8.3984 4.0394 4.0394 4.4737 4.4737 4.9902 4.9902 6.9972 6.9972 7.7542 7.7542 8.1867 8.1867 9.7931 9.7931 9.8483 9.8483 10.2175 10.2175 10.6981 10.6981 10.8648 10.8648 11.1586 11.1586 11.2877 11.2877 11.5210 11.5210 11.5992 11.5992 11.8468 11.8468 12.0715 12.0715 12.0875 12.0875 12.2276 12.2276 12.3347 12.3347 12.5174 12.5174 13.6020 13.6020 14.7754 14.7754 15.6291 15.6291 15.9546 15.9546 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 0.9999 0.9999 0.7624 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3506 ev ! total energy = -672.37191575 Ry Harris-Foulkes estimate = -672.37191575 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -147.43090186 Ry hartree contribution = 138.83457723 Ry xc contribution = -236.82863428 Ry ewald contribution = -426.94576407 Ry smearing contrib. (-TS) = -0.00119276 Ry convergence has been achieved in 11 iterations Writing output data file FeSn.save init_run : 1.29s CPU 1.35s WALL ( 1 calls) electrons : 35.07s CPU 35.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.07s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.03s CPU 29.46s WALL ( 11 calls) sum_band : 5.00s CPU 5.08s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.00s CPU 1.02s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 345 calls) cegterg : 27.84s CPU 28.13s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.12s WALL ( 165 calls) addusdens : 0.41s CPU 0.42s WALL ( 11 calls) Called by *egterg: h_psi : 17.81s CPU 18.06s WALL ( 664 calls) s_psi : 1.44s CPU 1.41s WALL ( 664 calls) g_psi : 0.03s CPU 0.03s WALL ( 484 calls) cdiaghg : 7.01s CPU 7.07s WALL ( 649 calls) cegterg:over : 0.85s CPU 0.88s WALL ( 484 calls) cegterg:upda : 0.69s CPU 0.68s WALL ( 484 calls) cegterg:last : 0.26s CPU 0.25s WALL ( 165 calls) cdiaghg:chol : 0.45s CPU 0.42s WALL ( 649 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 649 calls) cdiaghg:para : 0.43s CPU 0.51s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 14.83s CPU 15.03s WALL ( 664 calls) h_psi:vnl : 2.94s CPU 2.98s WALL ( 664 calls) add_vuspsi : 1.69s CPU 1.68s WALL ( 664 calls) General routines calbec : 1.73s CPU 1.77s WALL ( 829 calls) fft : 0.09s CPU 0.10s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 16.69s CPU 16.79s WALL ( 168492 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 5.40s CPU 5.43s WALL ( 168940 calls) PWSCF : 39.07s CPU 40.93s WALL This run was terminated on: 18:24: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=