Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:20 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 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 50 29 8 3238 1415 206 Max 51 30 9 3247 1454 212 Sum 3627 2123 587 233403 103235 15037 bravais-lattice index = 14 lattice parameter (alat) = 10.4691 a.u. unit-cell volume = 2371.0239 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.469082 celldm(2)= 1.290614 celldm(3)= 1.601083 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.290614 0.000000 ) a(3) = ( 0.000000 0.000000 1.601083 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.774825 -0.000000 ) b(3) = ( 0.000000 0.000000 0.624577 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6453069 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8005415 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6453069 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8005415 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6453069 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8005415 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6453069 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8005415 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2081924), wk = 0.0333333 k( 3) = ( 0.0000000 0.1937063 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1937063 0.2081924), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3874126 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3874126 0.2081924), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2081924), wk = 0.0666667 k( 9) = ( 0.2000000 0.1937063 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1937063 0.2081924), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3874126 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3874126 0.2081924), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2081924), wk = 0.0666667 k( 15) = ( 0.4000000 0.1937063 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1937063 0.2081924), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3874126 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3874126 0.2081924), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 233403 G-vectors FFT dimensions: ( 60, 80, 100) Smooth grid: 103235 G-vectors FFT dimensions: ( 45, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 378, 134) NL pseudopotentials 1.12 Mb ( 189, 388) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 3240) G-vector shells 0.01 Mb ( 1645) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.09 Mb ( 378, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.59 Mb ( 388, 2, 134) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.93171, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 35.0 secs total energy = -592.94675614 Ry Harris-Foulkes estimate = -595.68440975 Ry estimated scf accuracy < 3.64420950 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 5.1 total cpu time spent up to now is 54.9 secs total energy = -592.43356973 Ry Harris-Foulkes estimate = -597.01371643 Ry estimated scf accuracy < 11.91496012 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 4.0 total cpu time spent up to now is 70.6 secs total energy = -594.87309844 Ry Harris-Foulkes estimate = -594.95813319 Ry estimated scf accuracy < 0.28425693 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.4 total cpu time spent up to now is 82.2 secs total energy = -594.88420833 Ry Harris-Foulkes estimate = -594.90513587 Ry estimated scf accuracy < 0.06454506 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-05, avg # of iterations = 5.9 total cpu time spent up to now is 96.3 secs total energy = -594.89340223 Ry Harris-Foulkes estimate = -594.89427412 Ry estimated scf accuracy < 0.00292192 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 7.7 total cpu time spent up to now is 120.7 secs total energy = -594.89491474 Ry Harris-Foulkes estimate = -594.89520862 Ry estimated scf accuracy < 0.00085528 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.1 total cpu time spent up to now is 130.1 secs total energy = -594.89492057 Ry Harris-Foulkes estimate = -594.89498153 Ry estimated scf accuracy < 0.00017414 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 4.8 total cpu time spent up to now is 146.5 secs total energy = -594.89501218 Ry Harris-Foulkes estimate = -594.89502992 Ry estimated scf accuracy < 0.00006554 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-08, avg # of iterations = 1.1 total cpu time spent up to now is 155.9 secs total energy = -594.89500073 Ry Harris-Foulkes estimate = -594.89501518 Ry estimated scf accuracy < 0.00002867 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.1 total cpu time spent up to now is 171.9 secs total energy = -594.89501068 Ry Harris-Foulkes estimate = -594.89502232 Ry estimated scf accuracy < 0.00003009 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 181.3 secs total energy = -594.89500947 Ry Harris-Foulkes estimate = -594.89501293 Ry estimated scf accuracy < 0.00000551 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 4.6 total cpu time spent up to now is 199.0 secs total energy = -594.89501469 Ry Harris-Foulkes estimate = -594.89502078 Ry estimated scf accuracy < 0.00002226 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 4.1 total cpu time spent up to now is 212.5 secs total energy = -594.89501556 Ry Harris-Foulkes estimate = -594.89501635 Ry estimated scf accuracy < 0.00000253 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.1 total cpu time spent up to now is 223.7 secs total energy = -594.89501568 Ry Harris-Foulkes estimate = -594.89501582 Ry estimated scf accuracy < 0.00000049 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 4.1 total cpu time spent up to now is 238.6 secs total energy = -594.89501596 Ry Harris-Foulkes estimate = -594.89501598 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 1.9 total cpu time spent up to now is 248.6 secs total energy = -594.89501594 Ry Harris-Foulkes estimate = -594.89501596 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 262.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12947 PWs) bands (ev): -21.4370 -21.4370 -21.4196 -21.4196 -21.4074 -21.4074 -21.4049 -21.4049 -16.0120 -16.0120 -16.0078 -16.0078 -15.8769 -15.8769 -15.8403 -15.8403 -13.2566 -13.2566 -13.2461 -13.2461 -13.1447 -13.1447 -13.0867 -13.0867 -8.1207 -8.1207 -8.0833 -8.0833 -8.0238 -8.0238 -7.9712 -7.9712 -6.3736 -6.3736 -6.2580 -6.2580 -6.1264 -6.1264 -6.0734 -6.0734 -6.0582 -6.0582 -5.9967 -5.9967 -5.9309 -5.9309 -5.9148 -5.9148 -4.2005 -4.2005 -4.1769 -4.1769 -3.9610 -3.9610 -3.9517 -3.9517 -0.4668 -0.4668 -0.3473 -0.3473 -0.3149 -0.3149 -0.2334 -0.2334 -0.2200 -0.2200 -0.1451 -0.1451 -0.0922 -0.0922 -0.0091 -0.0091 0.3068 0.3068 0.3734 0.3734 0.8176 0.8176 0.8962 0.8962 2.5138 2.5138 2.7092 2.7092 2.7625 2.7625 2.9777 2.9777 3.1103 3.1103 3.1606 3.1606 3.3403 3.3403 3.4018 3.4018 3.6251 3.6251 3.6448 3.6448 3.9321 3.9321 3.9589 3.9589 5.9259 5.9259 6.8768 6.8768 6.9576 6.9576 7.0267 7.0267 8.2195 8.2195 8.2828 8.2828 8.8431 8.8431 9.2409 9.2409 9.4618 9.4618 9.9433 9.9433 9.9609 9.9609 10.0980 10.0980 10.2120 10.2120 10.3072 10.3072 10.4208 10.4212 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2082 ( 12916 PWs) bands (ev): -21.4330 -21.4330 -21.4244 -21.4244 -21.4065 -21.4065 -21.4051 -21.4051 -16.0111 -16.0111 -16.0089 -16.0089 -15.8678 -15.8678 -15.8496 -15.8496 -13.2539 -13.2539 -13.2486 -13.2486 -13.1300 -13.1300 -13.1010 -13.1010 -8.1127 -8.1127 -8.0945 -8.0945 -8.0096 -8.0096 -7.9841 -7.9841 -6.3513 -6.3513 -6.2901 -6.2901 -6.1088 -6.1088 -6.0603 -6.0603 -6.0287 -6.0287 -6.0048 -6.0048 -5.9649 -5.9649 -5.9301 -5.9301 -4.2025 -4.2025 -4.1189 -4.1189 -4.0148 -4.0148 -3.9433 -3.9433 -0.3955 -0.3955 -0.3481 -0.3481 -0.2934 -0.2934 -0.2471 -0.2471 -0.1725 -0.1725 -0.0799 -0.0799 -0.0645 -0.0645 -0.0331 -0.0331 0.1655 0.1655 0.1863 0.1863 0.8388 0.8388 0.8784 0.8784 2.5649 2.5649 2.6625 2.6625 2.8688 2.8688 3.0544 3.0544 3.1901 3.1901 3.3238 3.3238 3.3710 3.3710 3.4622 3.4622 3.6279 3.6279 3.6376 3.6376 3.7595 3.7595 3.7912 3.7912 6.0727 6.0727 6.4615 6.4615 7.0869 7.0869 7.1410 7.1410 8.1791 8.1791 8.5190 8.5190 8.5882 8.5882 9.0629 9.0629 9.5745 9.5745 9.6019 9.6019 9.8225 9.8225 9.9682 9.9682 10.2360 10.2360 10.2867 10.2867 10.3370 10.3371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1937-0.0000 ( 12897 PWs) bands (ev): -21.4328 -21.4328 -21.4171 -21.4171 -21.4124 -21.4124 -21.4062 -21.4062 -16.0140 -16.0140 -16.0115 -16.0115 -15.8702 -15.8702 -15.8448 -15.8448 -13.2611 -13.2611 -13.2554 -13.2554 -13.1309 -13.1309 -13.0918 -13.0918 -8.0943 -8.0943 -8.0597 -8.0597 -8.0281 -8.0281 -7.9776 -7.9776 -6.2841 -6.2841 -6.2104 -6.2104 -6.0924 -6.0924 -6.0720 -6.0720 -6.0375 -6.0375 -5.9954 -5.9954 -5.9390 -5.9390 -5.9264 -5.9264 -4.3296 -4.3296 -4.2518 -4.2518 -4.0716 -4.0716 -4.0065 -4.0065 -0.4661 -0.4661 -0.3828 -0.3828 -0.3473 -0.3473 -0.2415 -0.2415 -0.2056 -0.2056 -0.1509 -0.1509 -0.0780 -0.0780 -0.0486 -0.0486 0.3468 0.3468 0.3928 0.3928 0.8365 0.8365 0.8914 0.8914 2.5345 2.5345 2.6737 2.6737 2.9471 2.9471 3.0025 3.0025 3.0629 3.0629 3.2204 3.2204 3.4503 3.4503 3.4767 3.4767 3.6298 3.6298 3.6439 3.6439 3.9676 3.9676 3.9775 3.9775 6.1219 6.1219 6.9052 6.9052 6.9392 6.9392 6.9851 6.9851 8.2159 8.2159 8.2598 8.2598 8.8812 8.8812 9.0510 9.0510 9.8473 9.8473 9.9546 9.9546 9.9721 9.9721 10.0070 10.0070 10.0603 10.0603 10.0629 10.0629 10.0945 10.0945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1937 0.2082 ( 12911 PWs) bands (ev): -21.4292 -21.4292 -21.4216 -21.4216 -21.4104 -21.4104 -21.4074 -21.4074 -16.0126 -16.0126 -16.0112 -16.0112 -15.8651 -15.8651 -15.8523 -15.8523 -13.2558 -13.2558 -13.2521 -13.2521 -13.1253 -13.1253 -13.1051 -13.1051 -8.0869 -8.0869 -8.0704 -8.0704 -8.0140 -8.0140 -7.9897 -7.9897 -6.2717 -6.2717 -6.2240 -6.2240 -6.0803 -6.0803 -6.0624 -6.0624 -6.0188 -6.0188 -5.9992 -5.9992 -5.9702 -5.9702 -5.9408 -5.9408 -4.2911 -4.2911 -4.1880 -4.1880 -4.1346 -4.1346 -4.0379 -4.0379 -0.3902 -0.3902 -0.3577 -0.3577 -0.3023 -0.3023 -0.2204 -0.2204 -0.1644 -0.1644 -0.1155 -0.1155 -0.0839 -0.0839 -0.0462 -0.0462 0.1771 0.1771 0.1907 0.1907 0.8487 0.8487 0.8767 0.8767 2.5730 2.5730 2.6425 2.6425 3.0190 3.0190 3.1528 3.1528 3.2425 3.2425 3.3441 3.3441 3.4405 3.4405 3.4986 3.4986 3.6308 3.6308 3.6380 3.6380 3.7827 3.7827 3.7961 3.7961 6.2489 6.2489 6.5852 6.5852 6.9864 6.9864 7.0778 7.0778 8.2041 8.2041 8.3945 8.3945 8.7473 8.7473 9.0358 9.0358 9.4471 9.4471 9.6224 9.6224 9.9590 9.9590 10.0646 10.0646 10.1271 10.1271 10.1466 10.1466 10.1936 10.1936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.3874 0.0000 ( 12898 PWs) bands (ev): -21.4227 -21.4227 -21.4227 -21.4227 -21.4113 -21.4113 -21.4113 -21.4113 -16.0155 -16.0155 -16.0155 -16.0155 -15.8565 -15.8565 -15.8565 -15.8565 -13.2645 -13.2645 -13.2645 -13.2645 -13.1077 -13.1077 -13.1077 -13.1077 -8.0515 -8.0515 -8.0515 -8.0515 -8.0091 -8.0091 -8.0091 -8.0091 -6.1447 -6.1447 -6.1447 -6.1447 -6.0764 -6.0764 -6.0764 -6.0764 -6.0089 -6.0089 -6.0089 -6.0089 -5.9547 -5.9547 -5.9547 -5.9547 -4.4000 -4.4000 -4.4000 -4.4000 -4.1187 -4.1187 -4.1187 -4.1187 -0.4789 -0.4789 -0.4789 -0.4789 -0.2624 -0.2624 -0.2624 -0.2624 -0.1428 -0.1428 -0.1428 -0.1428 -0.1185 -0.1185 -0.1185 -0.1185 0.3964 0.3964 0.3964 0.3964 0.8706 0.8706 0.8706 0.8706 2.5972 2.5972 2.5972 2.5972 3.0163 3.0163 3.0163 3.0163 3.2305 3.2305 3.2305 3.2305 3.5320 3.5320 3.5320 3.5320 3.6392 3.6392 3.6392 3.6392 4.0064 4.0064 4.0064 4.0064 6.5631 6.5631 6.5631 6.5631 6.9936 6.9936 6.9936 6.9936 8.1437 8.1437 8.1437 8.1437 9.1727 9.1727 9.1727 9.1727 9.7968 9.7968 9.7968 9.7968 9.8242 9.8242 9.8242 9.8242 9.9278 9.9278 9.9278 9.9278 10.3592 10.3592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.3874 0.2082 ( 12908 PWs) bands (ev): -21.4206 -21.4206 -21.4206 -21.4206 -21.4134 -21.4134 -21.4134 -21.4134 -16.0137 -16.0137 -16.0137 -16.0137 -15.8587 -15.8587 -15.8587 -15.8587 -13.2566 -13.2566 -13.2566 -13.2566 -13.1150 -13.1150 -13.1150 -13.1150 -8.0443 -8.0443 -8.0443 -8.0443 -8.0164 -8.0164 -8.0164 -8.0164 -6.1333 -6.1333 -6.1333 -6.1333 -6.0798 -6.0798 -6.0798 -6.0798 -6.0147 -6.0147 -6.0147 -6.0147 -5.9637 -5.9637 -5.9637 -5.9637 -4.3309 -4.3309 -4.3309 -4.3309 -4.1852 -4.1852 -4.1852 -4.1852 -0.3916 -0.3916 -0.3916 -0.3916 -0.2336 -0.2336 -0.2336 -0.2336 -0.1416 -0.1416 -0.1416 -0.1416 -0.0949 -0.0949 -0.0949 -0.0949 0.1906 0.1906 0.1906 0.1906 0.8667 0.8667 0.8667 0.8667 2.6020 2.6020 2.6020 2.6020 3.1958 3.1958 3.1958 3.1958 3.3347 3.3347 3.3347 3.3347 3.5298 3.5298 3.5298 3.5298 3.6362 3.6362 3.6362 3.6362 3.8077 3.8077 3.8077 3.8077 6.6428 6.6428 6.6428 6.6428 6.8734 6.8734 6.8734 6.8734 8.2396 8.2396 8.2396 8.2396 8.9812 8.9812 8.9812 8.9812 9.4792 9.4792 9.4792 9.4792 9.9494 9.9494 9.9494 9.9494 10.0960 10.0960 10.0960 10.0960 10.5161 10.5161 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12919 PWs) bands (ev): -21.4334 -21.4334 -21.4176 -21.4176 -21.4094 -21.4094 -21.4057 -21.4057 -16.0021 -16.0021 -15.9915 -15.9915 -15.8929 -15.8929 -15.8560 -15.8560 -13.2517 -13.2517 -13.2320 -13.2320 -13.1616 -13.1616 -13.1027 -13.1027 -8.1061 -8.1061 -8.0773 -8.0773 -8.0301 -8.0301 -7.9795 -7.9795 -6.3463 -6.3463 -6.2571 -6.2571 -6.1235 -6.1235 -6.0854 -6.0854 -6.0346 -6.0346 -6.0197 -6.0197 -5.9444 -5.9444 -5.9157 -5.9157 -4.1990 -4.1990 -4.1802 -4.1802 -3.9666 -3.9666 -3.9584 -3.9584 -0.4034 -0.4034 -0.3723 -0.3723 -0.3336 -0.3336 -0.2468 -0.2468 -0.1365 -0.1365 -0.1141 -0.1141 -0.0852 -0.0852 0.0796 0.0796 0.2951 0.2951 0.3267 0.3267 0.7129 0.7129 0.7998 0.7998 2.6587 2.6587 2.6973 2.6973 2.8716 2.8716 3.0214 3.0214 3.1286 3.1286 3.2821 3.2821 3.3163 3.3163 3.4143 3.4143 3.4996 3.4996 3.5658 3.5658 3.9222 3.9222 3.9512 3.9512 6.0279 6.0279 6.6007 6.6007 6.7271 6.7271 6.8946 6.8946 8.5787 8.5787 8.7045 8.7045 8.9732 8.9732 9.4670 9.4670 9.5550 9.5550 9.8904 9.8904 9.9191 9.9191 9.9570 9.9570 9.9946 9.9946 10.0103 10.0103 10.1629 10.1629 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000 0.2082 ( 12905 PWs) bands (ev): -21.4297 -21.4297 -21.4219 -21.4219 -21.4082 -21.4082 -21.4063 -21.4063 -15.9996 -15.9996 -15.9943 -15.9943 -15.8838 -15.8838 -15.8654 -15.8654 -13.2467 -13.2467 -13.2367 -13.2367 -13.1467 -13.1467 -13.1172 -13.1172 -8.1002 -8.1002 -8.0844 -8.0844 -8.0206 -8.0206 -7.9893 -7.9893 -6.3266 -6.3266 -6.2723 -6.2723 -6.1116 -6.1116 -6.0862 -6.0862 -6.0303 -6.0303 -6.0048 -6.0048 -5.9750 -5.9750 -5.9286 -5.9286 -4.1899 -4.1899 -4.1139 -4.1139 -4.0271 -4.0271 -3.9610 -3.9610 -0.3904 -0.3904 -0.3505 -0.3505 -0.2976 -0.2976 -0.2602 -0.2602 -0.1073 -0.1073 -0.0635 -0.0635 -0.0392 -0.0392 0.0666 0.0666 0.1737 0.1737 0.1807 0.1807 0.7300 0.7300 0.7673 0.7673 2.6783 2.6783 2.7007 2.7007 2.9552 2.9552 3.1048 3.1048 3.2153 3.2153 3.3114 3.3114 3.4103 3.4103 3.4792 3.4792 3.5260 3.5260 3.5468 3.5468 3.7720 3.7720 3.7897 3.7897 6.1125 6.1125 6.3440 6.3440 6.9018 6.9018 6.9300 6.9300 8.5411 8.5411 8.7504 8.7504 8.8009 8.8009 9.1564 9.1564 9.6165 9.6165 9.6601 9.6601 9.7179 9.7179 9.7594 9.7594 10.2920 10.2920 10.3499 10.3499 10.3690 10.3690 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.1937-0.0000 ( 12902 PWs) bands (ev): -21.4299 -21.4299 -21.4156 -21.4156 -21.4132 -21.4132 -21.4070 -21.4070 -16.0036 -16.0036 -15.9968 -15.9968 -15.8855 -15.8855 -15.8602 -15.8602 -13.2562 -13.2562 -13.2456 -13.2456 -13.1447 -13.1447 -13.1066 -13.1066 -8.0840 -8.0840 -8.0560 -8.0560 -8.0301 -8.0301 -7.9834 -7.9834 -6.2644 -6.2644 -6.2068 -6.2068 -6.1042 -6.1042 -6.0684 -6.0684 -6.0284 -6.0284 -6.0022 -6.0022 -5.9452 -5.9452 -5.9254 -5.9254 -4.3329 -4.3329 -4.2633 -4.2633 -4.0744 -4.0744 -4.0093 -4.0093 -0.4396 -0.4396 -0.3945 -0.3945 -0.3309 -0.3309 -0.2959 -0.2959 -0.1677 -0.1677 -0.1269 -0.1269 -0.0138 -0.0138 0.0685 0.0685 0.3325 0.3325 0.3560 0.3560 0.7299 0.7299 0.7918 0.7918 2.6593 2.6593 2.6874 2.6874 3.0380 3.0380 3.0619 3.0619 3.1329 3.1329 3.2833 3.2833 3.4496 3.4496 3.4593 3.4593 3.5103 3.5103 3.5584 3.5584 3.9590 3.9590 3.9729 3.9729 6.2030 6.2030 6.6623 6.6623 6.7599 6.7599 6.8436 6.8436 8.5022 8.5022 8.5320 8.5320 8.9952 8.9952 9.2844 9.2844 9.4702 9.4702 9.7490 9.7490 9.8806 9.8806 9.9338 9.9338 10.0242 10.0242 10.0627 10.0627 10.4592 10.4592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.1937 0.2082 ( 12887 PWs) bands (ev): -21.4266 -21.4266 -21.4196 -21.4196 -21.4112 -21.4112 -21.4082 -21.4082 -16.0007 -16.0007 -15.9971 -15.9971 -15.8810 -15.8810 -15.8681 -15.8681 -13.2483 -13.2483 -13.2416 -13.2416 -13.1413 -13.1413 -13.1210 -13.1210 -8.0776 -8.0776 -8.0636 -8.0636 -8.0200 -8.0200 -7.9931 -7.9931 -6.2544 -6.2544 -6.2090 -6.2090 -6.0889 -6.0889 -6.0692 -6.0692 -6.0324 -6.0324 -5.9926 -5.9926 -5.9734 -5.9734 -5.9367 -5.9367 -4.2853 -4.2853 -4.1921 -4.1921 -4.1418 -4.1418 -4.0518 -4.0518 -0.3848 -0.3848 -0.3727 -0.3727 -0.2975 -0.2975 -0.2424 -0.2424 -0.1580 -0.1580 -0.1006 -0.1006 0.0058 0.0058 0.0549 0.0549 0.1837 0.1837 0.1946 0.1946 0.7431 0.7431 0.7696 0.7696 2.6794 2.6794 2.6973 2.6973 3.0926 3.0926 3.1957 3.1957 3.2753 3.2753 3.3822 3.3822 3.4354 3.4354 3.4992 3.4992 3.5304 3.5304 3.5450 3.5450 3.7940 3.7940 3.7995 3.7995 6.2703 6.2703 6.4600 6.4600 6.8722 6.8722 6.8761 6.8761 8.5024 8.5024 8.6024 8.6024 8.8133 8.8133 9.0317 9.0317 9.5263 9.5263 9.6573 9.6573 9.8734 9.8734 9.9472 9.9472 10.1239 10.1239 10.2529 10.2529 10.4434 10.4434 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.3874 0.0000 ( 12904 PWs) bands (ev): -21.4216 -21.4216 -21.4216 -21.4216 -21.4110 -21.4110 -21.4110 -21.4110 -16.0035 -16.0035 -16.0033 -16.0033 -15.8716 -15.8716 -15.8714 -15.8714 -13.2588 -13.2588 -13.2581 -13.2581 -13.1210 -13.1210 -13.1204 -13.1204 -8.0498 -8.0498 -8.0495 -8.0495 -8.0093 -8.0093 -8.0061 -8.0061 -6.1566 -6.1566 -6.1392 -6.1392 -6.0801 -6.0801 -6.0714 -6.0714 -6.0045 -6.0045 -5.9968 -5.9968 -5.9565 -5.9565 -5.9431 -5.9431 -4.4153 -4.4153 -4.4126 -4.4126 -4.1196 -4.1196 -4.1191 -4.1191 -0.4784 -0.4784 -0.4773 -0.4773 -0.2762 -0.2762 -0.2757 -0.2757 -0.1790 -0.1790 -0.1676 -0.1676 0.0334 0.0334 0.0407 0.0407 0.3719 0.3719 0.3751 0.3751 0.7630 0.7630 0.7673 0.7673 2.6670 2.6670 2.6700 2.6700 3.0925 3.0925 3.0961 3.0961 3.2892 3.2892 3.2962 3.2962 3.5094 3.5094 3.5105 3.5105 3.5449 3.5449 3.5463 3.5463 3.9996 3.9996 4.0010 4.0010 6.5782 6.5782 6.5836 6.5836 6.7612 6.7612 6.7688 6.7688 8.3213 8.3213 8.3238 8.3238 9.1771 9.1771 9.1873 9.1873 9.6195 9.6195 9.6594 9.6594 9.7510 9.7510 9.7608 9.7608 10.1461 10.1462 10.1645 10.1645 10.3497 10.3518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.3874 0.2082 ( 12908 PWs) bands (ev): -21.4195 -21.4195 -21.4195 -21.4195 -21.4131 -21.4131 -21.4131 -21.4131 -16.0009 -16.0009 -16.0007 -16.0007 -15.8746 -15.8746 -15.8745 -15.8745 -13.2483 -13.2483 -13.2478 -13.2478 -13.1307 -13.1307 -13.1303 -13.1303 -8.0438 -8.0438 -8.0432 -8.0432 -8.0149 -8.0149 -8.0128 -8.0128 -6.1403 -6.1403 -6.1310 -6.1310 -6.0825 -6.0825 -6.0769 -6.0769 -6.0112 -6.0112 -6.0054 -6.0054 -5.9610 -5.9610 -5.9545 -5.9545 -4.3416 -4.3416 -4.3394 -4.3394 -4.1904 -4.1904 -4.1898 -4.1898 -0.3981 -0.3981 -0.3949 -0.3949 -0.2485 -0.2485 -0.2398 -0.2398 -0.1666 -0.1666 -0.1656 -0.1656 0.0320 0.0320 0.0391 0.0391 0.1986 0.1986 0.1990 0.1990 0.7626 0.7626 0.7645 0.7645 2.6855 2.6855 2.6869 2.6869 3.2414 3.2414 3.2417 3.2417 3.3848 3.3848 3.3848 3.3848 3.5055 3.5055 3.5071 3.5071 3.5473 3.5473 3.5491 3.5491 3.8163 3.8163 3.8171 3.8171 6.5954 6.5954 6.5997 6.5997 6.7358 6.7358 6.7414 6.7414 8.4291 8.4291 8.4320 8.4320 8.8541 8.8541 8.8554 8.8554 9.6525 9.6525 9.6558 9.6558 10.0248 10.0248 10.0402 10.0402 10.2249 10.2249 10.2253 10.2253 10.3614 10.3614 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12867 PWs) bands (ev): -21.4246 -21.4246 -21.4154 -21.4154 -21.4130 -21.4130 -21.4084 -21.4084 -15.9733 -15.9733 -15.9492 -15.9492 -15.9317 -15.9317 -15.8974 -15.8974 -13.2336 -13.2336 -13.2000 -13.2000 -13.1928 -13.1928 -13.1440 -13.1440 -8.0773 -8.0773 -8.0620 -8.0620 -8.0378 -8.0378 -8.0065 -8.0065 -6.2871 -6.2871 -6.2563 -6.2563 -6.1306 -6.1306 -6.0979 -6.0979 -6.0419 -6.0419 -6.0184 -6.0184 -5.9537 -5.9537 -5.9316 -5.9316 -4.1945 -4.1945 -4.1876 -4.1876 -3.9738 -3.9738 -3.9704 -3.9704 -0.3784 -0.3784 -0.3298 -0.3298 -0.3098 -0.3098 -0.2799 -0.2799 -0.1199 -0.1199 -0.0929 -0.0929 0.1754 0.1754 0.1843 0.1843 0.2541 0.2541 0.3450 0.3450 0.3801 0.3801 0.6378 0.6378 2.8302 2.8302 2.9944 2.9944 3.0729 3.0729 3.0864 3.0864 3.1566 3.1566 3.1975 3.1975 3.2239 3.2239 3.3692 3.3692 3.4215 3.4215 3.4406 3.4406 3.9093 3.9093 3.9242 3.9242 6.2868 6.2868 6.3601 6.3601 6.4286 6.4286 6.6041 6.6041 8.9708 8.9708 9.0400 9.0400 9.2365 9.2365 9.5015 9.5015 9.7244 9.7244 9.7816 9.7816 9.8770 9.8770 9.9670 9.9670 10.0890 10.0891 10.1026 10.1026 10.1640 10.1640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000 0.2082 ( 12888 PWs) bands (ev): -21.4218 -21.4218 -21.4160 -21.4160 -21.4136 -21.4136 -21.4101 -21.4101 -15.9674 -15.9674 -15.9554 -15.9554 -15.9233 -15.9233 -15.9061 -15.9061 -13.2234 -13.2234 -13.2033 -13.2033 -13.1853 -13.1853 -13.1576 -13.1576 -8.0743 -8.0743 -8.0564 -8.0564 -8.0413 -8.0413 -8.0127 -8.0127 -6.2642 -6.2642 -6.2332 -6.2332 -6.1513 -6.1513 -6.1363 -6.1363 -6.0301 -6.0301 -6.0024 -6.0024 -5.9713 -5.9713 -5.9407 -5.9407 -4.1548 -4.1548 -4.1168 -4.1168 -4.0368 -4.0368 -4.0026 -4.0026 -0.3705 -0.3705 -0.3317 -0.3317 -0.3144 -0.3144 -0.2913 -0.2913 -0.0552 -0.0552 -0.0230 -0.0230 0.1080 0.1080 0.1534 0.1534 0.2165 0.2165 0.2918 0.2918 0.4362 0.4362 0.5598 0.5598 2.8767 2.8767 2.9580 2.9580 3.1290 3.1290 3.1492 3.1492 3.2085 3.2085 3.2319 3.2319 3.2754 3.2754 3.3363 3.3363 3.5040 3.5040 3.5212 3.5212 3.7847 3.7847 3.7885 3.7885 6.2835 6.2835 6.3006 6.3006 6.5186 6.5186 6.5965 6.5965 8.9250 8.9250 9.0245 9.0245 9.0587 9.0587 9.2186 9.2186 9.6153 9.6153 9.7637 9.7637 9.8696 9.8696 9.8957 9.8957 10.1284 10.1284 10.2459 10.2459 10.5166 10.5166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.1937-0.0000 ( 12891 PWs) bands (ev): -21.4231 -21.4231 -21.4166 -21.4166 -21.4122 -21.4122 -21.4090 -21.4090 -15.9752 -15.9752 -15.9629 -15.9629 -15.9184 -15.9184 -15.8989 -15.8989 -13.2409 -13.2409 -13.2291 -13.2291 -13.1641 -13.1641 -13.1415 -13.1415 -8.0670 -8.0670 -8.0409 -8.0409 -8.0332 -8.0332 -8.0028 -8.0028 -6.2358 -6.2358 -6.1855 -6.1855 -6.1164 -6.1164 -6.0800 -6.0800 -6.0353 -6.0353 -5.9915 -5.9915 -5.9482 -5.9482 -5.9327 -5.9327 -4.3373 -4.3373 -4.2833 -4.2833 -4.0784 -4.0784 -4.0133 -4.0133 -0.4209 -0.4209 -0.3940 -0.3940 -0.3106 -0.3106 -0.2819 -0.2819 -0.1550 -0.1550 -0.1000 -0.1000 0.1912 0.1912 0.2233 0.2233 0.3065 0.3065 0.3447 0.3447 0.4413 0.4413 0.6180 0.6180 2.8432 2.8432 2.9471 2.9471 3.1549 3.1549 3.1824 3.1824 3.1913 3.1913 3.2489 3.2489 3.2874 3.2874 3.3928 3.3928 3.4412 3.4412 3.4723 3.4723 3.9454 3.9454 3.9533 3.9533 6.4054 6.4054 6.4242 6.4242 6.4752 6.4752 6.6464 6.6464 8.7451 8.7451 8.7932 8.7932 9.0198 9.0198 9.0443 9.0443 9.7078 9.7078 9.7866 9.7866 9.9380 9.9380 10.0016 10.0016 10.1032 10.1032 10.2754 10.2754 10.4855 10.4855 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.1937 0.2082 ( 12892 PWs) bands (ev): -21.4205 -21.4205 -21.4154 -21.4154 -21.4143 -21.4143 -21.4108 -21.4108 -15.9681 -15.9681 -15.9604 -15.9604 -15.9195 -15.9195 -15.9082 -15.9082 -13.2258 -13.2258 -13.2153 -13.2153 -13.1746 -13.1746 -13.1587 -13.1587 -8.0611 -8.0611 -8.0419 -8.0419 -8.0317 -8.0317 -8.0096 -8.0096 -6.2137 -6.2137 -6.1745 -6.1745 -6.1231 -6.1231 -6.0997 -6.0997 -6.0334 -6.0334 -5.9891 -5.9891 -5.9656 -5.9656 -5.9408 -5.9408 -4.2641 -4.2641 -4.2201 -4.2201 -4.1347 -4.1347 -4.0826 -4.0826 -0.3775 -0.3775 -0.3561 -0.3561 -0.3152 -0.3152 -0.2787 -0.2787 -0.0941 -0.0941 -0.0540 -0.0540 0.1134 0.1134 0.1463 0.1463 0.2605 0.2605 0.2995 0.2995 0.4732 0.4732 0.5582 0.5582 2.8919 2.8919 2.9491 2.9491 3.1916 3.1916 3.2397 3.2397 3.2749 3.2749 3.2838 3.2838 3.3320 3.3320 3.3856 3.3856 3.5019 3.5019 3.5276 3.5276 3.8041 3.8041 3.8058 3.8058 6.3851 6.3851 6.3943 6.3943 6.5534 6.5534 6.6285 6.6285 8.7503 8.7503 8.8056 8.8056 8.8378 8.8378 8.9477 8.9477 9.6889 9.6889 9.8127 9.8127 9.9038 9.9038 10.0042 10.0042 10.2143 10.2143 10.3856 10.3856 10.5199 10.5200 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.3874-0.0000 ( 12854 PWs) bands (ev): -21.4197 -21.4197 -21.4197 -21.4197 -21.4106 -21.4106 -21.4106 -21.4106 -15.9744 -15.9744 -15.9741 -15.9741 -15.9054 -15.9054 -15.9051 -15.9051 -13.2456 -13.2456 -13.2450 -13.2450 -13.1453 -13.1453 -13.1447 -13.1447 -8.0451 -8.0451 -8.0446 -8.0446 -8.0087 -8.0087 -8.0064 -8.0064 -6.1583 -6.1583 -6.1475 -6.1475 -6.0779 -6.0779 -6.0756 -6.0756 -5.9805 -5.9805 -5.9791 -5.9791 -5.9516 -5.9516 -5.9430 -5.9430 -4.4375 -4.4375 -4.4357 -4.4357 -4.1203 -4.1203 -4.1201 -4.1201 -0.4799 -0.4799 -0.4787 -0.4787 -0.2402 -0.2402 -0.2386 -0.2386 -0.1756 -0.1756 -0.1713 -0.1713 0.2153 0.2153 0.2260 0.2260 0.3497 0.3497 0.3574 0.3574 0.5474 0.5474 0.5481 0.5481 2.8792 2.8792 2.8827 2.8827 3.1986 3.1986 3.1996 3.1996 3.2578 3.2578 3.2602 3.2602 3.4214 3.4214 3.4271 3.4271 3.5019 3.5019 3.5053 3.5053 3.9839 3.9839 3.9849 3.9849 6.5014 6.5014 6.5048 6.5048 6.6198 6.6198 6.6233 6.6233 8.4310 8.4310 8.4340 8.4340 8.9436 8.9436 8.9462 8.9462 9.7942 9.7942 9.8164 9.8164 9.9506 9.9506 9.9798 9.9798 10.2487 10.2487 10.2709 10.2709 10.3570 10.3571 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.3874 0.2082 ( 12904 PWs) bands (ev): -21.4175 -21.4175 -21.4175 -21.4175 -21.4127 -21.4127 -21.4127 -21.4127 -15.9670 -15.9670 -15.9668 -15.9668 -15.9133 -15.9133 -15.9132 -15.9132 -13.2260 -13.2260 -13.2255 -13.2255 -13.1641 -13.1641 -13.1636 -13.1636 -8.0398 -8.0398 -8.0392 -8.0392 -8.0134 -8.0134 -8.0119 -8.0119 -6.1388 -6.1388 -6.1319 -6.1319 -6.0866 -6.0866 -6.0865 -6.0865 -5.9932 -5.9932 -5.9913 -5.9913 -5.9530 -5.9530 -5.9495 -5.9495 -4.3567 -4.3567 -4.3552 -4.3552 -4.1979 -4.1979 -4.1974 -4.1974 -0.3956 -0.3956 -0.3935 -0.3935 -0.2721 -0.2721 -0.2697 -0.2697 -0.1103 -0.1103 -0.1048 -0.1048 0.1221 0.1221 0.1310 0.1310 0.2991 0.2991 0.3019 0.3019 0.5309 0.5309 0.5324 0.5324 2.9189 2.9189 2.9210 2.9210 3.2464 3.2464 3.2468 3.2468 3.3383 3.3383 3.3402 3.3402 3.4461 3.4461 3.4465 3.4465 3.5302 3.5302 3.5310 3.5310 3.8265 3.8265 3.8272 3.8272 6.5232 6.5232 6.5241 6.5241 6.6022 6.6022 6.6029 6.6029 8.5107 8.5107 8.5128 8.5128 8.7216 8.7216 8.7238 8.7238 9.8718 9.8718 9.8813 9.8813 10.1513 10.1513 10.1625 10.1625 10.2767 10.2768 10.3028 10.3028 10.6035 10.6044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 7.6227 ev ! total energy = -594.89501596 Ry Harris-Foulkes estimate = -594.89501596 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -218.53876646 Ry hartree contribution = 163.28203822 Ry xc contribution = -161.93393647 Ry ewald contribution = -377.70435125 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file BaSO2.save init_run : 3.93s CPU 4.10s WALL ( 1 calls) electrons : 243.68s CPU 246.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.46s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 212.21s CPU 214.26s WALL ( 17 calls) sum_band : 28.27s CPU 28.54s WALL ( 17 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.15s CPU 0.15s WALL ( 18 calls) newd : 2.93s CPU 2.99s WALL ( 18 calls) mix_rho : 0.13s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.38s WALL ( 630 calls) cegterg : 206.42s CPU 208.28s WALL ( 306 calls) Called by sum_band: sum_band:bec : 3.39s CPU 3.36s WALL ( 306 calls) addusdens : 1.72s CPU 1.74s WALL ( 17 calls) Called by *egterg: h_psi : 126.87s CPU 128.53s WALL ( 1496 calls) s_psi : 10.62s CPU 10.63s WALL ( 1496 calls) g_psi : 0.19s CPU 0.18s WALL ( 1172 calls) cdiaghg : 50.11s CPU 50.14s WALL ( 1478 calls) cegterg:over : 8.71s CPU 8.80s WALL ( 1172 calls) cegterg:upda : 6.25s CPU 6.20s WALL ( 1172 calls) cegterg:last : 2.24s CPU 2.27s WALL ( 314 calls) cdiaghg:chol : 2.56s CPU 2.45s WALL ( 1478 calls) cdiaghg:inve : 1.90s CPU 1.91s WALL ( 1478 calls) cdiaghg:para : 3.78s CPU 3.81s WALL ( 2956 calls) Called by h_psi: h_psi:vloc : 104.80s CPU 106.43s WALL ( 1496 calls) h_psi:vnl : 21.78s CPU 21.86s WALL ( 1496 calls) add_vuspsi : 11.36s CPU 11.39s WALL ( 1496 calls) General routines calbec : 14.08s CPU 14.17s WALL ( 1802 calls) fft : 0.41s CPU 0.40s WALL ( 542 calls) ffts : 0.07s CPU 0.07s WALL ( 140 calls) fftw : 117.85s CPU 119.79s WALL ( 542872 calls) interpolate : 0.16s CPU 0.17s WALL ( 140 calls) Parallel routines fft_scatter : 67.44s CPU 69.06s WALL ( 543554 calls) PWSCF : 4m15.32s CPU 4m30.66s WALL This run was terminated on: 22:44:50 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=