Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:19:39 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 51 39 11 1755 1186 175 Max 52 40 12 1760 1204 178 Sum 3701 2873 803 126547 85997 12677 bravais-lattice index = 14 lattice parameter (alat) = 14.2362 a.u. unit-cell volume = 2040.6691 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 14.236186 celldm(2)= 1.000000 celldm(3)= 0.730368 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.249443 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.249443 0.968390 0.000000 ) a(3) = ( 0.000000 0.000000 0.730368 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.257585 -0.000000 ) b(2) = ( 0.000000 1.032642 -0.000000 ) b(3) = ( 0.000000 0.000000 1.369173 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 0.3651839 ) 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 ) ( 0.3651839 ) 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 0.3422933), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6845867), wk = 0.0277778 k( 4) = ( 0.0000000 0.3442141 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3442141 0.3422933), wk = 0.1111111 k( 6) = ( 0.0000000 0.3442141 -0.6845867), wk = 0.0555556 k( 7) = ( 0.3333333 0.0858617 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0858617 0.3422933), wk = 0.1111111 k( 9) = ( 0.3333333 0.0858617 -0.6845867), wk = 0.0555556 k( 10) = ( 0.3333333 0.4300758 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4300758 0.3422933), wk = 0.1111111 k( 12) = ( 0.3333333 0.4300758 -0.6845867), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2583524 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2583524 0.3422933), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2583524 -0.6845867), 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: 126547 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 85997 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 308, 106) NL pseudopotentials 0.68 Mb ( 154, 290) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1760) G-vector shells 0.01 Mb ( 906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 308, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.94 Mb ( 290, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.96333, renormalised to 88.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 64.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 2.5 total cpu time spent up to now is 23.3 secs total energy = -495.71465071 Ry Harris-Foulkes estimate = -496.13301132 Ry estimated scf accuracy < 0.56728239 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 6.0 total cpu time spent up to now is 38.9 secs total energy = -493.13880028 Ry Harris-Foulkes estimate = -497.69970357 Ry estimated scf accuracy < 36.35878690 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 5.0 total cpu time spent up to now is 53.2 secs total energy = -496.01023860 Ry Harris-Foulkes estimate = -496.10701743 Ry estimated scf accuracy < 0.58616069 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 1.1 total cpu time spent up to now is 59.5 secs total energy = -496.04874443 Ry Harris-Foulkes estimate = -496.05793056 Ry estimated scf accuracy < 0.04993825 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 66.9 secs total energy = -496.04880489 Ry Harris-Foulkes estimate = -496.05270334 Ry estimated scf accuracy < 0.02443537 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 4.1 total cpu time spent up to now is 75.4 secs total energy = -496.04933826 Ry Harris-Foulkes estimate = -496.05056987 Ry estimated scf accuracy < 0.00862934 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-06, avg # of iterations = 2.8 total cpu time spent up to now is 83.0 secs total energy = -496.04990692 Ry Harris-Foulkes estimate = -496.05018880 Ry estimated scf accuracy < 0.00109389 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 5.9 total cpu time spent up to now is 95.5 secs total energy = -496.05023177 Ry Harris-Foulkes estimate = -496.05024560 Ry estimated scf accuracy < 0.00003876 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-08, avg # of iterations = 2.3 total cpu time spent up to now is 104.2 secs total energy = -496.05023835 Ry Harris-Foulkes estimate = -496.05024044 Ry estimated scf accuracy < 0.00000653 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-09, avg # of iterations = 2.2 total cpu time spent up to now is 112.0 secs total energy = -496.05023905 Ry Harris-Foulkes estimate = -496.05023947 Ry estimated scf accuracy < 0.00000161 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 119.1 secs total energy = -496.05023923 Ry Harris-Foulkes estimate = -496.05023935 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 1.7 total cpu time spent up to now is 125.7 secs total energy = -496.05023928 Ry Harris-Foulkes estimate = -496.05023928 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 3.9 total cpu time spent up to now is 137.0 secs total energy = -496.05023929 Ry Harris-Foulkes estimate = -496.05023929 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10721 PWs) bands (ev): -20.9963 -20.9963 -20.9922 -20.9922 -7.6601 -7.6601 -7.6144 -7.6144 -6.7518 -6.7518 -6.2811 -6.2811 -5.9310 -5.9310 -5.7319 -5.7319 -5.6719 -5.6719 -5.6302 -5.6302 -5.3927 -5.3927 -5.2986 -5.2986 -5.1302 -5.1302 -4.8512 -4.8512 1.6198 1.6198 2.1120 2.1120 2.3079 2.3079 2.6548 2.6548 3.3275 3.3275 3.3410 3.3410 3.6413 3.6413 3.9074 3.9074 4.0383 4.0383 4.0766 4.0766 4.1546 4.1546 4.3781 4.3781 4.4986 4.4986 4.6045 4.6045 4.6241 4.6241 4.7842 4.7842 5.1048 5.1048 5.3754 5.3754 5.5104 5.5104 5.8156 5.8156 6.0384 6.0384 6.1565 6.1565 6.1726 6.1726 6.7714 6.7714 6.7898 6.7898 6.9408 6.9408 7.0750 7.0750 7.1700 7.1700 7.2045 7.2045 7.2395 7.2395 7.3371 7.3371 7.7962 7.7962 7.8163 7.8163 7.9329 7.9329 7.9752 7.9752 8.0408 8.0408 8.3261 8.3261 9.0049 9.0049 9.1950 9.1950 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 0.9991 0.9991 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 0.3423 ( 10782 PWs) bands (ev): -20.9949 -20.9949 -20.9921 -20.9921 -7.6713 -7.6713 -7.6444 -7.6444 -6.6933 -6.6933 -6.3514 -6.3514 -5.9135 -5.9135 -5.8336 -5.8336 -5.6787 -5.6787 -5.5444 -5.5444 -5.3851 -5.3851 -5.2277 -5.2277 -5.0792 -5.0792 -4.9368 -4.9368 1.7740 1.7740 1.9922 1.9922 2.1402 2.1402 2.9115 2.9115 2.9871 2.9871 3.1984 3.1984 3.8140 3.8140 4.0759 4.0759 4.1342 4.1342 4.2420 4.2420 4.2553 4.2553 4.3400 4.3400 4.3734 4.3734 4.4732 4.4732 4.6246 4.6246 4.8175 4.8175 4.9121 4.9121 5.2705 5.2705 5.5542 5.5542 6.0245 6.0245 6.1063 6.1063 6.1491 6.1491 6.2676 6.2676 6.6349 6.6349 6.7140 6.7140 6.8424 6.8424 6.9078 6.9078 7.0490 7.0490 7.1336 7.1336 7.5682 7.5682 7.7033 7.7033 7.7462 7.7462 7.9301 7.9301 7.9455 7.9455 7.9588 7.9588 7.9939 7.9939 8.2988 8.2988 8.8347 8.8347 9.8591 9.8591 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 0.0000 0.0000 k = 0.0000 0.0000-0.6846 ( 10770 PWs) bands (ev): -20.9927 -20.9927 -20.9927 -20.9927 -7.6798 -7.6798 -7.6798 -7.6798 -6.5374 -6.5374 -6.5374 -6.5374 -5.8335 -5.8335 -5.8335 -5.8335 -5.6267 -5.6267 -5.6267 -5.6267 -5.3239 -5.3239 -5.3239 -5.3239 -4.9870 -4.9870 -4.9870 -4.9870 1.9349 1.9349 1.9349 1.9349 2.4011 2.4011 2.4011 2.4011 3.0257 3.0257 3.0257 3.0257 4.0682 4.0682 4.0682 4.0682 4.1647 4.1647 4.1647 4.1647 4.3232 4.3232 4.3232 4.3232 4.4565 4.4565 4.4565 4.4565 4.6221 4.6221 4.6221 4.6221 5.0780 5.0780 5.0780 5.0780 5.9309 5.9309 5.9309 5.9309 6.1537 6.1537 6.1537 6.1537 6.4756 6.4756 6.4756 6.4756 6.6772 6.6772 6.6772 6.6772 6.7714 6.7714 6.7714 6.7714 7.4203 7.4203 7.4203 7.4203 7.8361 7.8361 7.8361 7.8361 8.0345 8.0345 8.0345 8.0345 8.2835 8.2835 8.2835 8.2835 8.4532 8.4532 8.4532 8.4532 10.1448 10.1449 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 0.7058 0.7058 0.7058 0.7058 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 0.3442-0.0000 ( 10743 PWs) bands (ev): -20.9956 -20.9956 -20.9929 -20.9929 -7.6552 -7.6552 -7.6336 -7.6336 -6.7127 -6.7127 -6.3159 -6.3159 -5.9214 -5.9214 -5.8040 -5.8040 -5.6992 -5.6992 -5.5889 -5.5889 -5.3793 -5.3793 -5.2472 -5.2472 -5.0732 -5.0732 -4.9105 -4.9105 1.8619 1.8619 2.1450 2.1450 2.2909 2.2909 2.7663 2.7663 3.2898 3.2898 3.3312 3.3312 3.7134 3.7134 3.8043 3.8043 3.8762 3.8762 4.0345 4.0345 4.1741 4.1741 4.2507 4.2507 4.3310 4.3310 4.4373 4.4373 4.6186 4.6186 4.6869 4.6869 5.0592 5.0592 5.3740 5.3740 5.4074 5.4074 5.8989 5.8989 6.0697 6.0697 6.1931 6.1931 6.3553 6.3553 6.7485 6.7485 6.7647 6.7647 6.8928 6.8928 7.0718 7.0718 7.1639 7.1639 7.2040 7.2040 7.2244 7.2244 7.5192 7.5192 7.5563 7.5563 7.6327 7.6327 7.9504 7.9504 7.9698 7.9698 8.0036 8.0036 8.1878 8.1878 8.7803 8.7803 9.9495 9.9495 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 0.0017 0.0017 0.0001 0.0001 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 0.3442 0.3423 ( 10742 PWs) bands (ev): -20.9945 -20.9945 -20.9925 -20.9925 -7.6703 -7.6703 -7.6532 -7.6532 -6.6564 -6.6564 -6.3653 -6.3653 -5.9644 -5.9644 -5.8543 -5.8543 -5.7198 -5.7198 -5.5537 -5.5537 -5.3093 -5.3093 -5.1535 -5.1535 -5.0779 -5.0779 -4.9752 -4.9752 1.9888 1.9888 2.0947 2.0947 2.2868 2.2868 2.8460 2.8460 3.0011 3.0011 3.1543 3.1543 3.7393 3.7393 3.8005 3.8005 4.0764 4.0764 4.1247 4.1247 4.1904 4.1904 4.2712 4.2712 4.3027 4.3027 4.3967 4.3967 4.5572 4.5572 4.7198 4.7198 4.9417 4.9417 5.2273 5.2273 5.5753 5.5753 6.0257 6.0257 6.1764 6.1764 6.2523 6.2523 6.3268 6.3268 6.6351 6.6351 6.8586 6.8586 6.8950 6.8950 6.9978 6.9978 7.0495 7.0495 7.0879 7.0879 7.3565 7.3565 7.5802 7.5802 7.6705 7.6705 7.9305 7.9305 7.9871 7.9871 8.0067 8.0067 8.0473 8.0473 8.2456 8.2456 8.7192 8.7192 9.9921 9.9921 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 0.9962 0.9962 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 0.3442-0.6846 ( 10764 PWs) bands (ev): -20.9927 -20.9927 -20.9927 -20.9927 -7.6817 -7.6817 -7.6813 -7.6813 -6.5139 -6.5139 -6.5092 -6.5092 -5.9100 -5.9100 -5.8979 -5.8979 -5.6732 -5.6732 -5.6022 -5.6022 -5.3356 -5.3356 -5.2614 -5.2614 -4.9585 -4.9585 -4.9394 -4.9394 2.0851 2.0851 2.0856 2.0856 2.4642 2.4642 2.4759 2.4759 3.0445 3.0445 3.0461 3.0461 3.8367 3.8367 3.8648 3.8648 4.0122 4.0122 4.0508 4.0508 4.2179 4.2179 4.2318 4.2318 4.3713 4.3713 4.3864 4.3864 4.6471 4.6471 4.6490 4.6490 5.0049 5.0049 5.0070 5.0070 5.9523 5.9523 5.9542 5.9542 6.2486 6.2486 6.2610 6.2610 6.4997 6.4997 6.5006 6.5006 6.7342 6.7342 6.7494 6.7494 6.9229 6.9229 6.9496 6.9496 7.2771 7.2771 7.2829 7.2829 7.7144 7.7144 7.7305 7.7305 8.0108 8.0108 8.0173 8.0173 8.1651 8.1651 8.1799 8.1799 8.3993 8.3993 8.4020 8.4020 10.2351 10.2351 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 0.0000 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 0.0859-0.0000 ( 10743 PWs) bands (ev): -20.9956 -20.9956 -20.9929 -20.9929 -7.6552 -7.6552 -7.6336 -7.6336 -6.7127 -6.7127 -6.3159 -6.3159 -5.9214 -5.9214 -5.8040 -5.8040 -5.6992 -5.6992 -5.5889 -5.5889 -5.3793 -5.3793 -5.2472 -5.2472 -5.0732 -5.0732 -4.9105 -4.9105 1.8619 1.8619 2.1450 2.1450 2.2909 2.2909 2.7663 2.7663 3.2898 3.2898 3.3312 3.3312 3.7134 3.7134 3.8043 3.8043 3.8762 3.8762 4.0345 4.0345 4.1741 4.1741 4.2507 4.2507 4.3310 4.3310 4.4373 4.4373 4.6186 4.6186 4.6869 4.6869 5.0592 5.0592 5.3740 5.3740 5.4074 5.4074 5.8989 5.8989 6.0697 6.0697 6.1931 6.1931 6.3553 6.3553 6.7485 6.7485 6.7647 6.7647 6.8928 6.8928 7.0718 7.0718 7.1639 7.1639 7.2040 7.2040 7.2244 7.2244 7.5192 7.5192 7.5563 7.5563 7.6327 7.6327 7.9504 7.9504 7.9698 7.9698 8.0036 8.0036 8.1878 8.1878 8.7803 8.7803 9.9495 9.9495 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 0.0017 0.0017 0.0001 0.0001 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 0.0859 0.3423 ( 10742 PWs) bands (ev): -20.9945 -20.9945 -20.9925 -20.9925 -7.6703 -7.6703 -7.6532 -7.6532 -6.6564 -6.6564 -6.3653 -6.3653 -5.9644 -5.9644 -5.8543 -5.8543 -5.7198 -5.7198 -5.5537 -5.5537 -5.3093 -5.3093 -5.1535 -5.1535 -5.0779 -5.0779 -4.9751 -4.9751 1.9888 1.9888 2.0947 2.0947 2.2868 2.2868 2.8460 2.8460 3.0011 3.0011 3.1543 3.1543 3.7393 3.7393 3.8005 3.8005 4.0764 4.0764 4.1247 4.1247 4.1904 4.1904 4.2712 4.2712 4.3027 4.3027 4.3967 4.3967 4.5572 4.5572 4.7198 4.7198 4.9416 4.9416 5.2273 5.2273 5.5753 5.5753 6.0257 6.0257 6.1764 6.1764 6.2523 6.2523 6.3268 6.3268 6.6351 6.6351 6.8586 6.8586 6.8950 6.8950 6.9978 6.9978 7.0495 7.0495 7.0879 7.0879 7.3565 7.3565 7.5802 7.5802 7.6705 7.6705 7.9305 7.9305 7.9871 7.9871 8.0067 8.0067 8.0473 8.0473 8.2456 8.2456 8.7192 8.7192 9.9921 9.9921 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 0.9962 0.9962 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 0.0859-0.6846 ( 10764 PWs) bands (ev): -20.9927 -20.9927 -20.9927 -20.9927 -7.6817 -7.6817 -7.6813 -7.6813 -6.5139 -6.5139 -6.5092 -6.5092 -5.9100 -5.9100 -5.8979 -5.8979 -5.6732 -5.6732 -5.6022 -5.6022 -5.3356 -5.3356 -5.2614 -5.2614 -4.9585 -4.9585 -4.9394 -4.9394 2.0851 2.0851 2.0856 2.0856 2.4642 2.4642 2.4759 2.4759 3.0445 3.0445 3.0461 3.0461 3.8367 3.8367 3.8648 3.8648 4.0122 4.0122 4.0508 4.0508 4.2179 4.2179 4.2318 4.2318 4.3713 4.3713 4.3864 4.3864 4.6471 4.6471 4.6491 4.6491 5.0049 5.0049 5.0070 5.0070 5.9523 5.9523 5.9542 5.9542 6.2486 6.2486 6.2610 6.2610 6.4997 6.4997 6.5006 6.5006 6.7342 6.7342 6.7494 6.7494 6.9229 6.9229 6.9496 6.9496 7.2771 7.2771 7.2829 7.2829 7.7144 7.7144 7.7305 7.7305 8.0108 8.0108 8.0173 8.0173 8.1651 8.1651 8.1799 8.1799 8.3993 8.3993 8.4020 8.4020 10.2351 10.2429 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 0.0000 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 0.4301-0.0000 ( 10761 PWs) bands (ev): -20.9949 -20.9949 -20.9936 -20.9936 -7.6541 -7.6541 -7.6464 -7.6464 -6.6682 -6.6682 -6.3527 -6.3527 -5.9896 -5.9896 -5.8122 -5.8122 -5.6842 -5.6842 -5.5512 -5.5512 -5.3215 -5.3215 -5.2639 -5.2639 -5.0325 -5.0325 -4.9616 -4.9616 2.1044 2.1044 2.2846 2.2846 2.4042 2.4042 2.7434 2.7434 3.2807 3.2807 3.3507 3.3507 3.4637 3.4637 3.6249 3.6249 3.7589 3.7589 3.9976 3.9976 4.0654 4.0654 4.2607 4.2607 4.3373 4.3373 4.4434 4.4434 4.5007 4.5007 4.6367 4.6367 4.8366 4.8366 5.4097 5.4097 5.5660 5.5660 5.9570 5.9570 6.0910 6.0910 6.1022 6.1022 6.4656 6.4656 6.7138 6.7138 6.7815 6.7815 6.8721 6.8721 7.0697 7.0697 7.1816 7.1816 7.1864 7.1864 7.2380 7.2380 7.3306 7.3306 7.6949 7.6949 7.7205 7.7205 7.8381 7.8381 7.9153 7.9153 7.9896 7.9896 8.1259 8.1259 8.5083 8.5083 10.1074 10.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 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 0.4301 0.3423 ( 10739 PWs) bands (ev): -20.9939 -20.9939 -20.9930 -20.9930 -7.6700 -7.6700 -7.6593 -7.6593 -6.6157 -6.6157 -6.3757 -6.3757 -6.0560 -6.0560 -5.8304 -5.8304 -5.7576 -5.7576 -5.5426 -5.5426 -5.2582 -5.2582 -5.1108 -5.1108 -5.0736 -5.0736 -4.9969 -4.9969 2.2570 2.2570 2.3155 2.3155 2.3901 2.3901 2.7124 2.7124 2.9659 2.9659 3.1011 3.1011 3.6302 3.6302 3.7484 3.7484 3.8450 3.8450 3.9125 3.9125 4.1537 4.1537 4.2118 4.2118 4.2885 4.2885 4.3467 4.3467 4.5833 4.5833 4.7199 4.7199 4.8468 4.8468 5.2567 5.2567 5.5802 5.5802 6.1145 6.1145 6.1518 6.1518 6.2420 6.2420 6.3880 6.3880 6.6290 6.6290 6.8904 6.8904 6.9750 6.9750 7.0171 7.0171 7.0371 7.0371 7.1563 7.1563 7.2724 7.2724 7.5508 7.5508 7.5737 7.5737 7.7302 7.7302 7.9110 7.9110 7.9509 7.9509 8.1255 8.1255 8.3557 8.3557 8.4093 8.4093 10.2291 10.2291 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 0.0002 0.0002 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 0.4301-0.6846 ( 10740 PWs) bands (ev): -20.9927 -20.9927 -20.9927 -20.9927 -7.6836 -7.6836 -7.6809 -7.6809 -6.4846 -6.4846 -6.4793 -6.4793 -6.0044 -6.0044 -5.9457 -5.9457 -5.7168 -5.7168 -5.5707 -5.5707 -5.3406 -5.3406 -5.2087 -5.2087 -4.9430 -4.9430 -4.8943 -4.8943 2.2605 2.2605 2.2701 2.2701 2.5453 2.5453 2.5654 2.5654 3.0327 3.0327 3.0805 3.0805 3.6005 3.6005 3.6645 3.6645 3.9167 3.9167 3.9579 3.9579 4.0054 4.0054 4.0366 4.0366 4.3827 4.3827 4.4194 4.4194 4.6328 4.6328 4.6742 4.6742 4.9660 4.9660 4.9925 4.9925 5.9436 5.9436 5.9445 5.9445 6.3174 6.3174 6.3249 6.3249 6.5210 6.5210 6.5222 6.5222 6.7595 6.7595 6.7662 6.7662 7.0050 7.0050 7.0104 7.0104 7.2644 7.2644 7.2808 7.2808 7.6443 7.6443 7.6513 7.6513 7.8917 7.8917 7.8950 7.8950 8.1351 8.1351 8.1412 8.1412 8.3760 8.3760 8.3793 8.3793 10.2610 10.2610 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 0.0000 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 = 0.3333-0.2584-0.0000 ( 10774 PWs) bands (ev): -20.9952 -20.9952 -20.9932 -20.9932 -7.6607 -7.6607 -7.6380 -7.6380 -6.6734 -6.6734 -6.3352 -6.3352 -6.0448 -6.0448 -5.8081 -5.8081 -5.6108 -5.6108 -5.5362 -5.5362 -5.3775 -5.3775 -5.2206 -5.2206 -5.1371 -5.1371 -4.8971 -4.8971 2.1674 2.1674 2.3139 2.3139 2.3967 2.3967 2.7082 2.7082 3.2455 3.2455 3.2933 3.2933 3.3511 3.3511 3.5473 3.5473 3.8939 3.8939 3.9420 3.9420 4.2273 4.2273 4.3088 4.3088 4.3776 4.3776 4.4577 4.4577 4.5298 4.5298 4.5881 4.5881 4.7814 4.7814 5.3955 5.3955 5.6461 5.6461 5.9776 5.9776 6.0116 6.0116 6.0901 6.0901 6.4029 6.4029 6.7531 6.7531 6.7944 6.7944 6.9044 6.9044 7.0718 7.0718 7.1804 7.1804 7.1882 7.1882 7.2670 7.2670 7.3833 7.3833 7.5599 7.5599 7.6157 7.6157 7.7711 7.7711 7.9003 7.9003 7.9882 7.9882 8.2732 8.2732 8.6599 8.6599 10.0137 10.0137 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 0.9733 0.9733 0.0001 0.0001 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 = 0.3333-0.2584 0.3423 ( 10759 PWs) bands (ev): -20.9942 -20.9942 -20.9928 -20.9928 -7.6723 -7.6723 -7.6559 -7.6559 -6.6185 -6.6185 -6.3650 -6.3650 -6.0679 -6.0679 -5.8523 -5.8523 -5.7343 -5.7343 -5.5208 -5.5208 -5.2775 -5.2775 -5.1503 -5.1503 -5.0923 -5.0923 -4.9395 -4.9395 2.1815 2.1815 2.2347 2.2347 2.4599 2.4599 2.9076 2.9076 2.9552 2.9552 3.0328 3.0328 3.6273 3.6273 3.7256 3.7256 3.8073 3.8073 4.0138 4.0138 4.1385 4.1385 4.1876 4.1876 4.2556 4.2556 4.4081 4.4081 4.5986 4.5986 4.6732 4.6732 4.8948 4.8948 5.3429 5.3429 5.5628 5.5628 6.0745 6.0745 6.1559 6.1559 6.1906 6.1906 6.3620 6.3620 6.6423 6.6423 6.8158 6.8158 6.9034 6.9034 6.9858 6.9858 7.0523 7.0523 7.1891 7.1891 7.4015 7.4015 7.5565 7.5565 7.6173 7.6173 7.6641 7.6641 7.7242 7.7242 7.9867 7.9867 8.0514 8.0514 8.3197 8.3197 8.4444 8.4444 9.8642 9.8642 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 0.9048 0.9048 0.0001 0.0001 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 = 0.3333-0.2584-0.6846 ( 10734 PWs) bands (ev): -20.9927 -20.9927 -20.9927 -20.9927 -7.6817 -7.6817 -7.6817 -7.6817 -6.4826 -6.4826 -6.4826 -6.4826 -5.9734 -5.9734 -5.9734 -5.9734 -5.6620 -5.6620 -5.6620 -5.6620 -5.2586 -5.2586 -5.2586 -5.2586 -4.9184 -4.9184 -4.9184 -4.9184 2.2190 2.2190 2.2190 2.2190 2.6984 2.6984 2.6984 2.6984 2.9401 2.9401 2.9401 2.9401 3.6106 3.6106 3.6106 3.6106 3.9517 3.9517 3.9517 3.9517 4.0050 4.0050 4.0050 4.0050 4.4479 4.4479 4.4479 4.4479 4.7993 4.7993 4.7993 4.7993 4.9131 4.9131 4.9131 4.9131 5.9169 5.9169 5.9169 5.9169 6.2723 6.2723 6.2723 6.2723 6.5240 6.5240 6.5240 6.5240 6.7724 6.7724 6.7724 6.7724 6.8142 6.8142 6.8142 6.8142 7.4315 7.4315 7.4315 7.4315 7.7457 7.7457 7.7457 7.7457 7.7755 7.7755 7.7755 7.7755 8.2460 8.2460 8.2460 8.2460 8.2765 8.2765 8.2765 8.2765 10.2501 10.2501 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 0.5117 0.5117 0.5117 0.5117 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 the Fermi energy is 7.4322 ev ! total energy = -496.05023929 Ry Harris-Foulkes estimate = -496.05023929 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.32010449 Ry hartree contribution = 110.26926787 Ry xc contribution = -202.12043355 Ry ewald contribution = -303.87864809 Ry smearing contrib. (-TS) = -0.00032103 Ry convergence has been achieved in 14 iterations Writing output data file BaFe2Se3.save init_run : 3.65s CPU 3.93s WALL ( 1 calls) electrons : 135.26s CPU 136.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.32s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 116.44s CPU 117.65s WALL ( 15 calls) sum_band : 17.06s CPU 17.24s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 1.61s CPU 1.64s WALL ( 15 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 465 calls) cegterg : 113.90s CPU 114.95s WALL ( 225 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.82s WALL ( 225 calls) addusdens : 0.83s CPU 0.84s WALL ( 15 calls) Called by *egterg: h_psi : 73.22s CPU 74.26s WALL ( 946 calls) s_psi : 3.94s CPU 3.95s WALL ( 946 calls) g_psi : 0.07s CPU 0.07s WALL ( 706 calls) cdiaghg : 28.25s CPU 28.34s WALL ( 916 calls) cegterg:over : 4.55s CPU 4.52s WALL ( 706 calls) cegterg:upda : 2.58s CPU 2.55s WALL ( 706 calls) cegterg:last : 1.24s CPU 1.24s WALL ( 240 calls) cdiaghg:chol : 1.11s CPU 1.12s WALL ( 916 calls) cdiaghg:inve : 0.85s CPU 0.83s WALL ( 916 calls) cdiaghg:para : 1.93s CPU 2.03s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 64.20s CPU 65.21s WALL ( 946 calls) h_psi:vnl : 8.89s CPU 8.92s WALL ( 946 calls) add_vuspsi : 4.44s CPU 4.42s WALL ( 946 calls) General routines calbec : 6.06s CPU 6.15s WALL ( 1171 calls) fft : 0.28s CPU 0.27s WALL ( 459 calls) ffts : 0.07s CPU 0.07s WALL ( 120 calls) fftw : 74.53s CPU 75.57s WALL ( 302420 calls) interpolate : 0.15s CPU 0.16s WALL ( 120 calls) Parallel routines fft_scatter : 53.30s CPU 53.82s WALL ( 302999 calls) PWSCF : 2m25.92s CPU 2m30.56s WALL This run was terminated on: 23:22: 9 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=