Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:30: 4 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 56 39 11 2048 1215 179 Max 57 40 12 2051 1236 183 Sum 4063 2877 801 147557 88279 12977 bravais-lattice index = 14 lattice parameter (alat) = 14.1587 a.u. unit-cell volume = 2094.8654 (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 = 259.0000 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)= 14.158731 celldm(2)= 1.000000 celldm(3)= 0.752488 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.194981 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.194981 0.980807 0.000000 ) a(3) = ( 0.000000 0.000000 0.752488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.198797 -0.000000 ) b(2) = ( 0.000000 1.019569 -0.000000 ) b(3) = ( 0.000000 0.000000 1.328925 ) 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 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( -0.3762440 ) 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 ) ( -0.3762440 ) 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 0.3322312), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6644624), wk = 0.0277778 k( 4) = ( 0.0000000 0.3398562 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3398562 0.3322312), wk = 0.1111111 k( 6) = ( 0.0000000 0.3398562 -0.6644624), wk = 0.0555556 k( 7) = ( 0.3333333 0.0662656 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0662656 0.3322312), wk = 0.1111111 k( 9) = ( 0.3333333 0.0662656 -0.6644624), wk = 0.0555556 k( 10) = ( 0.3333333 0.4061218 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4061218 0.3322312), wk = 0.1111111 k( 12) = ( 0.3333333 0.4061218 -0.6644624), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2735906 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2735906 0.3322312), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2735906 -0.6644624), 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: 147557 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 88279 G-vectors FFT dimensions: ( 64, 64, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 316, 104) NL pseudopotentials 0.69 Mb ( 158, 288) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2050) G-vector shells 0.01 Mb ( 1020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 316, 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 85.95171, renormalised to 86.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 2.9 total cpu time spent up to now is 19.1 secs total energy = -488.39953021 Ry Harris-Foulkes estimate = -488.74203540 Ry estimated scf accuracy < 0.47106229 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 3.5 total cpu time spent up to now is 27.3 secs total energy = -487.74440008 Ry Harris-Foulkes estimate = -489.43248050 Ry estimated scf accuracy < 8.26351078 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 35.4 secs total energy = -488.56898851 Ry Harris-Foulkes estimate = -488.69556269 Ry estimated scf accuracy < 0.63311937 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.1 secs total energy = -488.63595642 Ry Harris-Foulkes estimate = -488.64324843 Ry estimated scf accuracy < 0.03084844 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 2.1 total cpu time spent up to now is 46.9 secs total energy = -488.63962320 Ry Harris-Foulkes estimate = -488.64120398 Ry estimated scf accuracy < 0.00465009 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-06, avg # of iterations = 2.3 total cpu time spent up to now is 53.2 secs total energy = -488.64042166 Ry Harris-Foulkes estimate = -488.64056605 Ry estimated scf accuracy < 0.00031640 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 2.2 total cpu time spent up to now is 59.5 secs total energy = -488.64050146 Ry Harris-Foulkes estimate = -488.64050423 Ry estimated scf accuracy < 0.00001286 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.3 total cpu time spent up to now is 66.3 secs total energy = -488.64050343 Ry Harris-Foulkes estimate = -488.64050567 Ry estimated scf accuracy < 0.00000502 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.3 secs total energy = -488.64050429 Ry Harris-Foulkes estimate = -488.64050573 Ry estimated scf accuracy < 0.00000524 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 1.8 total cpu time spent up to now is 77.7 secs total energy = -488.64050499 Ry Harris-Foulkes estimate = -488.64050501 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.0 secs total energy = -488.64050502 Ry Harris-Foulkes estimate = -488.64050503 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11059 PWs) bands (ev): -21.2052 -21.2052 -21.2014 -21.2014 -8.2683 -8.2683 -7.7340 -7.7340 -7.1823 -7.1823 -7.0757 -7.0757 -6.9784 -6.9784 -6.8689 -6.8689 -5.9080 -5.9080 -5.8961 -5.8961 -5.1000 -5.1000 -5.0491 -5.0491 -5.0106 -5.0106 -5.0060 -5.0060 0.3099 0.3099 0.5590 0.5590 0.7089 0.7089 1.3845 1.3845 1.7105 1.7105 1.9068 1.9068 2.1649 2.1649 2.2845 2.2845 2.3816 2.3816 2.4652 2.4652 2.6446 2.6446 2.7613 2.7613 2.8459 2.8459 2.9304 2.9304 3.0499 3.0499 3.1907 3.1907 3.7312 3.7312 3.8142 3.8142 3.9303 3.9303 4.2925 4.2925 4.3665 4.3665 4.5185 4.5185 4.7926 4.7926 5.0121 5.0121 5.1573 5.1573 5.1722 5.1722 5.2942 5.2942 5.2981 5.2981 5.5458 5.5458 5.9062 5.9062 6.0115 6.0115 6.1017 6.1017 6.1612 6.1612 6.1917 6.1917 6.2997 6.2997 6.7933 6.7933 6.9730 6.9730 7.4273 7.4273 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 0.3322 ( 11053 PWs) bands (ev): -21.2044 -21.2044 -21.2017 -21.2017 -8.1852 -8.1852 -7.7961 -7.7961 -7.1292 -7.1292 -7.0764 -7.0764 -6.9836 -6.9836 -6.9565 -6.9565 -5.9052 -5.9052 -5.8930 -5.8930 -5.0775 -5.0775 -5.0499 -5.0499 -5.0346 -5.0346 -5.0131 -5.0131 0.4268 0.4268 0.5712 0.5712 0.6326 0.6326 1.3269 1.3269 1.5473 1.5473 1.7483 1.7483 2.3119 2.3119 2.4529 2.4529 2.5084 2.5084 2.5767 2.5767 2.6334 2.6334 2.7295 2.7295 2.7958 2.7958 2.8168 2.8168 3.1181 3.1181 3.1586 3.1586 3.3569 3.3569 3.6288 3.6288 3.8898 3.8898 4.3972 4.3972 4.4394 4.4394 4.6618 4.6618 4.6862 4.6862 4.9255 4.9255 5.0715 5.0715 5.1893 5.1893 5.3347 5.3347 5.3914 5.3914 5.4117 5.4117 6.0205 6.0205 6.2160 6.2160 6.2475 6.2475 6.3264 6.3264 6.3320 6.3320 6.5148 6.5148 6.6088 6.6088 6.8856 6.8856 7.2735 7.2735 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 0.0000-0.6645 ( 11016 PWs) bands (ev): -21.2028 -21.2028 -21.2028 -21.2028 -7.9828 -7.9828 -7.9828 -7.9828 -7.0556 -7.0556 -7.0556 -7.0556 -7.0289 -7.0289 -7.0289 -7.0289 -5.9018 -5.9018 -5.9018 -5.9018 -5.0727 -5.0727 -5.0727 -5.0727 -5.0207 -5.0207 -5.0207 -5.0207 0.5459 0.5459 0.5459 0.5459 0.8804 0.8804 0.8804 0.8804 1.5966 1.5966 1.5966 1.5966 2.5559 2.5559 2.5559 2.5559 2.6259 2.6259 2.6259 2.6259 2.6852 2.6852 2.6852 2.6852 2.7325 2.7325 2.7325 2.7325 2.9747 2.9747 2.9747 2.9747 3.3117 3.3117 3.3117 3.3117 4.2270 4.2270 4.2270 4.2270 4.6440 4.6440 4.6440 4.6440 4.6814 4.6814 4.6814 4.6814 4.9984 4.9984 4.9984 4.9984 5.3906 5.3906 5.3906 5.3906 5.8005 5.8005 5.8005 5.8005 6.4404 6.4404 6.4404 6.4404 6.5881 6.5881 6.5881 6.5881 6.7342 6.7342 6.7342 6.7342 6.8679 6.8679 6.8679 6.8679 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 0.0312 0.0312 0.0312 0.0312 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 0.3399-0.0000 ( 11034 PWs) bands (ev): -21.2050 -21.2050 -21.2016 -21.2016 -8.2321 -8.2321 -7.7523 -7.7523 -7.2623 -7.2623 -7.1007 -7.1007 -6.9233 -6.9233 -6.8778 -6.8778 -5.9060 -5.9060 -5.8815 -5.8815 -5.0842 -5.0842 -5.0489 -5.0489 -5.0176 -5.0176 -4.9815 -4.9815 0.4995 0.4995 0.6543 0.6543 0.7306 0.7306 1.3888 1.3888 1.8313 1.8313 1.9032 1.9032 2.1216 2.1216 2.1859 2.1859 2.2377 2.2377 2.5187 2.5187 2.6084 2.6084 2.7123 2.7123 2.7617 2.7617 2.8573 2.8573 2.9257 2.9257 3.1294 3.1294 3.6380 3.6380 3.7479 3.7479 3.9020 3.9020 4.3792 4.3792 4.3821 4.3821 4.5399 4.5399 4.8840 4.8840 5.0088 5.0088 5.1334 5.1334 5.1503 5.1503 5.2268 5.2268 5.2936 5.2936 5.5442 5.5442 5.8042 5.8042 6.0145 6.0145 6.0641 6.0641 6.1306 6.1306 6.1816 6.1816 6.3691 6.3691 6.4777 6.4777 6.9484 6.9484 7.2582 7.2582 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 0.0240 0.0240 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 0.3399 0.3322 ( 11025 PWs) bands (ev): -21.2042 -21.2042 -21.2019 -21.2019 -8.1476 -8.1476 -7.8002 -7.8002 -7.2240 -7.2240 -7.0813 -7.0813 -6.9906 -6.9906 -6.9367 -6.9367 -5.8968 -5.8968 -5.8791 -5.8791 -5.0635 -5.0635 -5.0452 -5.0452 -5.0256 -5.0256 -4.9990 -4.9990 0.5976 0.5976 0.6437 0.6437 0.7685 0.7685 1.3601 1.3601 1.5740 1.5740 1.7517 1.7517 2.2056 2.2056 2.2532 2.2532 2.4591 2.4591 2.5358 2.5358 2.6137 2.6137 2.6509 2.6509 2.7302 2.7302 2.8008 2.8008 2.9558 2.9558 3.0915 3.0915 3.3709 3.3709 3.5255 3.5255 3.9076 3.9076 4.4178 4.4178 4.4946 4.4946 4.6632 4.6632 4.7787 4.7787 4.9126 4.9126 5.0635 5.0635 5.1818 5.1818 5.2882 5.2882 5.4698 5.4698 5.5821 5.5821 5.8220 5.8220 6.0787 6.0787 6.1713 6.1713 6.2868 6.2868 6.3672 6.3672 6.5211 6.5211 6.5580 6.5580 6.9033 6.9033 7.1721 7.1721 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 0.0066 0.0066 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 0.3399-0.6645 ( 11040 PWs) bands (ev): -21.2028 -21.2028 -21.2028 -21.2028 -7.9562 -7.9562 -7.9562 -7.9562 -7.1260 -7.1260 -7.1258 -7.1258 -7.0214 -7.0214 -7.0207 -7.0207 -5.8880 -5.8880 -5.8841 -5.8841 -5.0635 -5.0635 -5.0448 -5.0448 -5.0198 -5.0198 -5.0047 -5.0047 0.6589 0.6589 0.6611 0.6611 0.9862 0.9862 0.9915 0.9915 1.6417 1.6417 1.6423 1.6423 2.2994 2.2994 2.3099 2.3099 2.5135 2.5135 2.5213 2.5213 2.6078 2.6078 2.6166 2.6166 2.7129 2.7129 2.7131 2.7131 3.0264 3.0264 3.0355 3.0355 3.1988 3.1988 3.2117 3.2117 4.2502 4.2502 4.2513 4.2513 4.6553 4.6553 4.6578 4.6578 4.7443 4.7443 4.7485 4.7485 4.9889 4.9889 4.9916 4.9916 5.5263 5.5263 5.5470 5.5470 5.7465 5.7465 5.7630 5.7630 6.2842 6.2842 6.2890 6.2890 6.5212 6.5212 6.5298 6.5298 6.6636 6.6636 6.6729 6.6729 6.8222 6.8222 6.8264 6.8264 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 0.6304 0.6304 0.3361 0.3361 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 0.0663-0.0000 ( 11034 PWs) bands (ev): -21.2050 -21.2050 -21.2016 -21.2016 -8.2321 -8.2321 -7.7523 -7.7523 -7.2623 -7.2623 -7.1007 -7.1007 -6.9233 -6.9233 -6.8778 -6.8778 -5.9060 -5.9060 -5.8815 -5.8815 -5.0842 -5.0842 -5.0489 -5.0489 -5.0176 -5.0176 -4.9815 -4.9815 0.4995 0.4995 0.6543 0.6543 0.7306 0.7306 1.3888 1.3888 1.8313 1.8313 1.9032 1.9032 2.1216 2.1216 2.1859 2.1859 2.2377 2.2377 2.5186 2.5186 2.6084 2.6084 2.7123 2.7123 2.7617 2.7617 2.8572 2.8572 2.9258 2.9258 3.1294 3.1294 3.6380 3.6380 3.7479 3.7479 3.9020 3.9020 4.3792 4.3792 4.3821 4.3821 4.5399 4.5399 4.8840 4.8840 5.0088 5.0088 5.1334 5.1334 5.1503 5.1503 5.2268 5.2268 5.2936 5.2936 5.5442 5.5442 5.8042 5.8042 6.0145 6.0145 6.0641 6.0641 6.1306 6.1306 6.1816 6.1816 6.3691 6.3691 6.4777 6.4777 6.9484 6.9484 7.2582 7.2582 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 0.0240 0.0240 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 0.0663 0.3322 ( 11025 PWs) bands (ev): -21.2042 -21.2042 -21.2019 -21.2019 -8.1476 -8.1476 -7.8002 -7.8002 -7.2240 -7.2240 -7.0814 -7.0814 -6.9906 -6.9906 -6.9367 -6.9367 -5.8968 -5.8968 -5.8791 -5.8791 -5.0635 -5.0635 -5.0452 -5.0452 -5.0256 -5.0256 -4.9990 -4.9990 0.5976 0.5976 0.6437 0.6437 0.7685 0.7685 1.3601 1.3601 1.5740 1.5740 1.7517 1.7517 2.2056 2.2056 2.2532 2.2532 2.4591 2.4591 2.5358 2.5358 2.6137 2.6137 2.6509 2.6509 2.7302 2.7302 2.8008 2.8008 2.9558 2.9558 3.0915 3.0915 3.3709 3.3709 3.5255 3.5255 3.9076 3.9076 4.4178 4.4178 4.4946 4.4946 4.6632 4.6632 4.7787 4.7787 4.9126 4.9126 5.0635 5.0635 5.1818 5.1818 5.2882 5.2882 5.4698 5.4698 5.5821 5.5821 5.8220 5.8220 6.0787 6.0787 6.1713 6.1713 6.2868 6.2868 6.3672 6.3672 6.5211 6.5211 6.5580 6.5580 6.9033 6.9033 7.1721 7.1721 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 0.0066 0.0066 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 0.0663-0.6645 ( 11040 PWs) bands (ev): -21.2028 -21.2028 -21.2028 -21.2028 -7.9562 -7.9562 -7.9562 -7.9562 -7.1259 -7.1259 -7.1258 -7.1258 -7.0214 -7.0214 -7.0207 -7.0207 -5.8880 -5.8880 -5.8841 -5.8841 -5.0635 -5.0635 -5.0448 -5.0448 -5.0198 -5.0198 -5.0047 -5.0047 0.6589 0.6589 0.6611 0.6611 0.9862 0.9862 0.9915 0.9915 1.6417 1.6417 1.6423 1.6423 2.2994 2.2994 2.3099 2.3099 2.5135 2.5135 2.5213 2.5213 2.6078 2.6078 2.6167 2.6167 2.7129 2.7129 2.7131 2.7131 3.0263 3.0263 3.0355 3.0355 3.1988 3.1988 3.2117 3.2117 4.2502 4.2502 4.2513 4.2513 4.6553 4.6553 4.6578 4.6578 4.7443 4.7443 4.7485 4.7485 4.9889 4.9889 4.9916 4.9916 5.5263 5.5263 5.5470 5.5470 5.7465 5.7465 5.7630 5.7630 6.2842 6.2842 6.2890 6.2890 6.5212 6.5212 6.5298 6.5298 6.6636 6.6636 6.6729 6.6729 6.8222 6.8222 6.8264 6.8264 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 0.6303 0.6303 0.3360 0.3360 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 0.4061-0.0000 ( 11044 PWs) bands (ev): -21.2047 -21.2047 -21.2018 -21.2018 -8.1920 -8.1920 -7.7663 -7.7663 -7.3284 -7.3284 -7.1339 -7.1339 -6.9476 -6.9476 -6.8182 -6.8182 -5.9080 -5.9080 -5.8661 -5.8661 -5.0749 -5.0749 -5.0448 -5.0448 -5.0164 -5.0164 -4.9631 -4.9631 0.6782 0.6782 0.7488 0.7488 0.9220 0.9220 1.3422 1.3422 1.7663 1.7663 1.8986 1.8986 2.0203 2.0203 2.0736 2.0736 2.1785 2.1785 2.5221 2.5221 2.5478 2.5478 2.6786 2.6786 2.7961 2.7961 2.8294 2.8294 2.9368 2.9368 2.9741 2.9741 3.4024 3.4024 3.7447 3.7447 4.0017 4.0017 4.3929 4.3929 4.4329 4.4329 4.4847 4.4847 4.9536 4.9536 5.0135 5.0135 5.0857 5.0857 5.1367 5.1367 5.1837 5.1837 5.2925 5.2925 5.5606 5.5606 5.7526 5.7526 5.9860 5.9860 6.1068 6.1068 6.1415 6.1415 6.1963 6.1963 6.2506 6.2506 6.3667 6.3667 6.9547 6.9547 7.0240 7.0240 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 0.5210 0.5210 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 0.4061 0.3322 ( 11039 PWs) bands (ev): -21.2041 -21.2041 -21.2020 -21.2020 -8.1066 -8.1066 -7.8020 -7.8020 -7.2779 -7.2779 -7.1293 -7.1293 -7.0289 -7.0289 -6.8880 -6.8880 -5.8927 -5.8927 -5.8621 -5.8621 -5.0550 -5.0550 -5.0325 -5.0325 -5.0195 -5.0195 -4.9848 -4.9848 0.7524 0.7524 0.8341 0.8341 0.9247 0.9247 1.3086 1.3086 1.5963 1.5963 1.6916 1.6916 2.0680 2.0680 2.2179 2.2179 2.3315 2.3315 2.4347 2.4347 2.5346 2.5346 2.6131 2.6131 2.6971 2.6971 2.7683 2.7683 2.8835 2.8835 3.0621 3.0621 3.2784 3.2784 3.5692 3.5692 3.9109 3.9109 4.4603 4.4603 4.5203 4.5203 4.6400 4.6400 4.8272 4.8272 4.9003 4.9003 5.0586 5.0586 5.1787 5.1787 5.3144 5.3144 5.5031 5.5031 5.6425 5.6425 5.7554 5.7554 6.0570 6.0570 6.0912 6.0912 6.2245 6.2245 6.2942 6.2942 6.3943 6.3943 6.5111 6.5111 6.8957 6.8957 7.0393 7.0393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4691 0.4691 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 0.4061-0.6645 ( 10992 PWs) bands (ev): -21.2028 -21.2028 -21.2028 -21.2028 -7.9274 -7.9274 -7.9274 -7.9274 -7.1773 -7.1773 -7.1722 -7.1722 -7.0386 -7.0386 -7.0335 -7.0335 -5.8716 -5.8716 -5.8697 -5.8697 -5.0437 -5.0437 -5.0299 -5.0299 -5.0117 -5.0117 -4.9953 -4.9953 0.8189 0.8189 0.8264 0.8264 1.0745 1.0745 1.0944 1.0944 1.6575 1.6575 1.7043 1.7043 2.1112 2.1112 2.1710 2.1710 2.3462 2.3462 2.3811 2.3811 2.4597 2.4597 2.4662 2.4662 2.7094 2.7094 2.7222 2.7222 3.0639 3.0639 3.0782 3.0782 3.1475 3.1475 3.1556 3.1556 4.2493 4.2493 4.2526 4.2526 4.6943 4.6943 4.7003 4.7003 4.7691 4.7691 4.7771 4.7771 4.9880 4.9880 4.9924 4.9924 5.6048 5.6048 5.6105 5.6105 5.7498 5.7498 5.7720 5.7720 6.1922 6.1922 6.1928 6.1928 6.3424 6.3424 6.3441 6.3441 6.6311 6.6311 6.6393 6.6393 6.8297 6.8297 6.8396 6.8396 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 0.5718 0.5718 0.2065 0.2065 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 = 0.3333-0.2736 0.0000 ( 11060 PWs) bands (ev): -21.2048 -21.2048 -21.2018 -21.2018 -8.1935 -8.1935 -7.7607 -7.7607 -7.3325 -7.3325 -7.1411 -7.1411 -6.9263 -6.9263 -6.8325 -6.8325 -5.9082 -5.9082 -5.8671 -5.8671 -5.0754 -5.0754 -5.0476 -5.0476 -5.0179 -5.0179 -4.9575 -4.9575 0.7371 0.7371 0.7941 0.7941 0.8204 0.8204 1.4224 1.4224 1.7189 1.7189 1.7852 1.7852 1.9035 1.9035 2.0501 2.0501 2.3207 2.3207 2.5034 2.5034 2.6280 2.6280 2.6856 2.6856 2.8109 2.8109 2.8683 2.8683 2.9206 2.9206 2.9654 2.9654 3.4915 3.4915 3.7358 3.7358 3.9511 3.9511 4.3888 4.3888 4.3906 4.3906 4.4754 4.4754 4.9401 4.9401 5.0182 5.0182 5.1206 5.1206 5.1439 5.1439 5.1946 5.1946 5.2923 5.2923 5.5741 5.5741 5.8402 5.8402 6.0010 6.0010 6.0620 6.0620 6.1245 6.1245 6.1750 6.1750 6.1995 6.1995 6.2590 6.2590 7.0054 7.0054 7.1213 7.1213 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2736 0.3322 ( 11033 PWs) bands (ev): -21.2041 -21.2041 -21.2020 -21.2020 -8.1101 -8.1101 -7.7976 -7.7976 -7.2485 -7.2485 -7.1669 -7.1669 -7.0235 -7.0235 -6.8871 -6.8871 -5.8949 -5.8949 -5.8604 -5.8604 -5.0582 -5.0582 -5.0359 -5.0359 -5.0171 -5.0171 -4.9796 -4.9796 0.7194 0.7194 0.8250 0.8250 0.9094 0.9094 1.4996 1.4996 1.5275 1.5275 1.6443 1.6443 2.0606 2.0606 2.1508 2.1508 2.2883 2.2883 2.5136 2.5136 2.5609 2.5609 2.5988 2.5988 2.6782 2.6782 2.7980 2.7980 2.9349 2.9349 3.0362 3.0362 3.2735 3.2735 3.6533 3.6533 3.8951 3.8951 4.4205 4.4205 4.5300 4.5300 4.6024 4.6024 4.8200 4.8200 4.9079 4.9079 5.0589 5.0589 5.1824 5.1824 5.3998 5.3998 5.4307 5.4307 5.5352 5.5352 5.9580 5.9580 6.0026 6.0026 6.1118 6.1118 6.1678 6.1678 6.2154 6.2154 6.3930 6.3930 6.4565 6.4565 6.9433 6.9433 7.0100 7.0100 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 = 0.3333-0.2736-0.6645 ( 10978 PWs) bands (ev): -21.2028 -21.2028 -21.2028 -21.2028 -7.9290 -7.9290 -7.9290 -7.9290 -7.1561 -7.1561 -7.1561 -7.1561 -7.0531 -7.0531 -7.0531 -7.0531 -5.8709 -5.8709 -5.8709 -5.8709 -5.0411 -5.0411 -5.0411 -5.0411 -4.9997 -4.9997 -4.9997 -4.9997 0.7885 0.7885 0.7885 0.7885 1.1728 1.1728 1.1728 1.1728 1.5919 1.5919 1.5919 1.5919 2.1949 2.1949 2.1949 2.1949 2.3621 2.3621 2.3622 2.3622 2.4150 2.4150 2.4150 2.4150 2.7170 2.7170 2.7170 2.7170 3.0879 3.0879 3.0879 3.0879 3.2101 3.2101 3.2101 3.2101 4.2272 4.2272 4.2272 4.2272 4.7224 4.7224 4.7224 4.7224 4.7428 4.7428 4.7428 4.7428 4.9950 4.9950 4.9950 4.9950 5.5699 5.5699 5.5699 5.5699 5.7819 5.7819 5.7819 5.7819 6.2354 6.2354 6.2354 6.2354 6.2549 6.2549 6.2549 6.2549 6.7141 6.7141 6.7141 6.7141 6.7705 6.7705 6.7705 6.7705 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 0.1117 0.1117 0.1117 0.1117 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 5.7537 ev ! total energy = -488.64050503 Ry Harris-Foulkes estimate = -488.64050503 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.51736451 Ry hartree contribution = 122.37574284 Ry xc contribution = -200.14244824 Ry ewald contribution = -277.35564593 Ry smearing contrib. (-TS) = -0.00078919 Ry convergence has been achieved in 12 iterations Writing output data file RbFe2Se3.save init_run : 2.99s CPU 4.42s WALL ( 1 calls) electrons : 82.76s CPU 83.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.64s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.85s CPU 70.62s WALL ( 13 calls) sum_band : 11.48s CPU 11.64s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 1.34s CPU 1.38s WALL ( 13 calls) mix_rho : 0.04s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.17s WALL ( 405 calls) cegterg : 67.64s CPU 68.32s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.54s WALL ( 195 calls) addusdens : 0.80s CPU 0.81s WALL ( 13 calls) Called by *egterg: h_psi : 46.78s CPU 47.44s WALL ( 676 calls) s_psi : 4.46s CPU 4.49s WALL ( 676 calls) g_psi : 0.04s CPU 0.06s WALL ( 466 calls) cdiaghg : 11.91s CPU 11.94s WALL ( 646 calls) cegterg:over : 2.64s CPU 2.65s WALL ( 466 calls) cegterg:upda : 1.61s CPU 1.60s WALL ( 466 calls) cegterg:last : 0.70s CPU 0.71s WALL ( 195 calls) cdiaghg:chol : 0.53s CPU 0.55s WALL ( 646 calls) cdiaghg:inve : 0.37s CPU 0.37s WALL ( 646 calls) cdiaghg:para : 0.81s CPU 0.76s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 39.80s CPU 40.39s WALL ( 676 calls) h_psi:vnl : 6.88s CPU 6.93s WALL ( 676 calls) add_vuspsi : 3.60s CPU 3.58s WALL ( 676 calls) General routines calbec : 4.55s CPU 4.62s WALL ( 871 calls) fft : 0.16s CPU 0.18s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 45.59s CPU 46.25s WALL ( 252888 calls) interpolate : 0.09s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 28.02s CPU 28.11s WALL ( 253389 calls) PWSCF : 1m31.34s CPU 1m35.67s WALL This run was terminated on: 20:31:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=