Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:35 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 36 23 6 3096 1539 226 Max 37 24 7 3109 1567 237 Sum 2623 1663 469 223249 112291 16589 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 1514.8883 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 424.0000 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)= 7.558904 celldm(2)= 1.368000 celldm(3)= 2.564000 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 1.368000 0.000000 ) a(3) = ( 0.000000 0.000000 2.564000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.730994 -0.000000 ) b(3) = ( 0.000000 0.000000 0.390016 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.6840000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2820000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6840000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2820000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( -0.6840000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2820000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6840000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2820000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 0.1300052), wk = 0.0333333 k( 3) = ( 0.0000000 0.1827485 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1827485 0.1300052), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3654971 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3654971 0.1300052), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1300052), wk = 0.0666667 k( 9) = ( 0.2000000 0.1827485 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1827485 0.1300052), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3654971 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3654971 0.1300052), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1300052), wk = 0.0666667 k( 15) = ( 0.4000000 0.1827485 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1827485 0.1300052), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3654971 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3654971 0.1300052), 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: 223249 G-vectors FFT dimensions: ( 50, 72, 128) Smooth grid: 112291 G-vectors FFT dimensions: ( 40, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 428, 120) NL pseudopotentials 0.81 Mb ( 214, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3098) G-vector shells 0.01 Mb ( 1567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.13 Mb ( 428, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 99.93695, renormalised to 100.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 72.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 38.5 secs total energy = -804.86009362 Ry Harris-Foulkes estimate = -807.91305235 Ry estimated scf accuracy < 3.78297008 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 4.7 total cpu time spent up to now is 66.1 secs total energy = -803.78028428 Ry Harris-Foulkes estimate = -810.11564612 Ry estimated scf accuracy < 17.91505017 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 4.1 total cpu time spent up to now is 91.5 secs total energy = -807.05595140 Ry Harris-Foulkes estimate = -807.10545338 Ry estimated scf accuracy < 0.22536563 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.5 total cpu time spent up to now is 110.5 secs total energy = -807.04408734 Ry Harris-Foulkes estimate = -807.07295522 Ry estimated scf accuracy < 0.09001174 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-05, avg # of iterations = 3.3 total cpu time spent up to now is 129.2 secs total energy = -807.04857698 Ry Harris-Foulkes estimate = -807.05346798 Ry estimated scf accuracy < 0.01221669 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 6.1 total cpu time spent up to now is 157.2 secs total energy = -807.05238880 Ry Harris-Foulkes estimate = -807.05275878 Ry estimated scf accuracy < 0.00081345 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 3.2 total cpu time spent up to now is 178.0 secs total energy = -807.05260018 Ry Harris-Foulkes estimate = -807.05260899 Ry estimated scf accuracy < 0.00004470 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 3.4 total cpu time spent up to now is 199.4 secs total energy = -807.05260217 Ry Harris-Foulkes estimate = -807.05260765 Ry estimated scf accuracy < 0.00001210 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 3.5 total cpu time spent up to now is 219.3 secs total energy = -807.05260536 Ry Harris-Foulkes estimate = -807.05260545 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 4.1 total cpu time spent up to now is 250.6 secs total energy = -807.05260569 Ry Harris-Foulkes estimate = -807.05260569 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 269.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14055 PWs) bands (ev): -45.7291 -45.7291 -45.7291 -45.7291 -45.7242 -45.7242 -45.7242 -45.7242 -24.4758 -24.4758 -24.4756 -24.4756 -17.8186 -17.8186 -17.8182 -17.8182 -17.7970 -17.7970 -17.7966 -17.7966 -17.6520 -17.6520 -17.6519 -17.6519 -17.6238 -17.6238 -17.6235 -17.6235 -17.5889 -17.5889 -17.5888 -17.5888 -17.5558 -17.5558 -17.5557 -17.5557 -11.6292 -11.6292 -11.5235 -11.5235 -11.2565 -11.2565 -11.1368 -11.1368 -8.2137 -8.2137 -8.2050 -8.2050 -7.9009 -7.9009 -7.8904 -7.8904 -7.7793 -7.7793 -7.7754 -7.7754 -0.3072 -0.3072 -0.1826 -0.1826 0.7481 0.7481 0.7960 0.7960 0.8520 0.8520 0.9042 0.9042 1.7258 1.7258 1.7392 1.7392 1.9840 1.9840 2.0957 2.0957 2.5808 2.5808 2.6748 2.6748 2.6806 2.6806 2.6985 2.6985 3.3811 3.3811 3.4868 3.4868 3.5281 3.5281 3.5995 3.5995 4.4988 4.4988 4.6925 4.6925 4.9056 4.9056 4.9847 4.9847 7.0262 7.0262 7.4849 7.4849 8.0148 8.0148 9.0805 9.0805 10.7513 10.7513 11.0287 11.0287 11.1923 11.1923 11.4546 11.4546 11.4791 11.4791 12.0399 12.0399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1300 ( 14040 PWs) bands (ev): -45.7292 -45.7292 -45.7291 -45.7291 -45.7241 -45.7241 -45.7241 -45.7241 -24.4758 -24.4758 -24.4757 -24.4757 -17.8185 -17.8185 -17.8183 -17.8183 -17.7969 -17.7969 -17.7967 -17.7967 -17.6519 -17.6519 -17.6519 -17.6519 -17.6237 -17.6237 -17.6236 -17.6236 -17.5889 -17.5889 -17.5888 -17.5888 -17.5558 -17.5558 -17.5557 -17.5557 -11.6083 -11.6083 -11.5573 -11.5573 -11.2192 -11.2192 -11.1612 -11.1612 -8.2115 -8.2115 -8.2072 -8.2072 -7.8983 -7.8983 -7.8930 -7.8930 -7.7784 -7.7784 -7.7764 -7.7764 -0.2723 -0.2723 -0.2094 -0.2094 0.7624 0.7624 0.7872 0.7872 0.8610 0.8610 0.8882 0.8882 1.7255 1.7255 1.7342 1.7342 1.9431 1.9431 2.0018 2.0018 2.6203 2.6203 2.6435 2.6435 2.7840 2.7840 2.8215 2.8215 3.3557 3.3557 3.4311 3.4311 3.5375 3.5375 3.5778 3.5778 4.5556 4.5556 4.6512 4.6512 4.9196 4.9196 4.9579 4.9579 7.0131 7.0131 7.2515 7.2515 8.4076 8.4076 8.9864 8.9864 10.7094 10.7094 10.9242 10.9242 11.1740 11.1740 11.3663 11.3663 11.7635 11.7635 12.1857 12.1858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827-0.0000 ( 14027 PWs) bands (ev): -45.7284 -45.7284 -45.7284 -45.7284 -45.7249 -45.7249 -45.7248 -45.7248 -24.4755 -24.4755 -24.4754 -24.4754 -17.8143 -17.8143 -17.8138 -17.8138 -17.7992 -17.7992 -17.7986 -17.7986 -17.6478 -17.6478 -17.6468 -17.6468 -17.6268 -17.6268 -17.6263 -17.6263 -17.5869 -17.5869 -17.5864 -17.5864 -17.5629 -17.5629 -17.5626 -17.5626 -11.6373 -11.6373 -11.5615 -11.5615 -11.2093 -11.2093 -11.1256 -11.1256 -8.2184 -8.2184 -8.2122 -8.2122 -7.9064 -7.9064 -7.8987 -7.8987 -7.7839 -7.7839 -7.7812 -7.7812 -0.2717 -0.2717 -0.1839 -0.1839 0.8052 0.8052 0.8273 0.8273 0.8873 0.8873 0.9320 0.9320 1.7627 1.7627 1.7828 1.7828 2.0088 2.0088 2.1139 2.1139 2.5870 2.5870 2.6554 2.6554 2.6896 2.6896 2.8238 2.8238 3.1228 3.1228 3.3360 3.3360 3.4577 3.4577 3.5141 3.5141 4.5879 4.5879 4.7404 4.7404 4.9450 4.9450 5.0180 5.0180 7.0085 7.0085 7.8748 7.8748 8.2337 8.2337 9.1792 9.1792 10.1830 10.1830 10.5652 10.5652 11.0042 11.0042 11.2793 11.2793 11.3330 11.3330 11.6474 11.6475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827 0.1300 ( 14034 PWs) bands (ev): -45.7284 -45.7284 -45.7284 -45.7284 -45.7249 -45.7249 -45.7249 -45.7249 -24.4755 -24.4755 -24.4754 -24.4754 -17.8142 -17.8142 -17.8140 -17.8140 -17.7990 -17.7990 -17.7987 -17.7987 -17.6476 -17.6476 -17.6470 -17.6470 -17.6266 -17.6266 -17.6264 -17.6264 -17.5868 -17.5868 -17.5866 -17.5866 -17.5629 -17.5629 -17.5627 -17.5627 -11.6210 -11.6210 -11.5836 -11.5836 -11.1851 -11.1851 -11.1438 -11.1438 -8.2169 -8.2169 -8.2139 -8.2139 -7.9045 -7.9045 -7.9007 -7.9007 -7.7832 -7.7832 -7.7819 -7.7819 -0.2501 -0.2501 -0.2059 -0.2059 0.8136 0.8136 0.8244 0.8244 0.9003 0.9003 0.9253 0.9253 1.7682 1.7682 1.7807 1.7807 1.9991 1.9991 2.0963 2.0963 2.5566 2.5566 2.6269 2.6269 2.7302 2.7302 2.8563 2.8563 3.1480 3.1480 3.2895 3.2895 3.4708 3.4708 3.4988 3.4988 4.6402 4.6402 4.7187 4.7187 4.9625 4.9625 5.0016 5.0016 7.1270 7.1270 7.5246 7.5246 8.5533 8.5533 9.1214 9.1214 10.1126 10.1126 10.5813 10.5813 10.9868 10.9868 11.1822 11.1822 11.6468 11.6468 11.7976 11.7977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3655 0.0000 ( 13982 PWs) bands (ev): -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -24.4752 -24.4752 -24.4752 -24.4752 -17.8057 -17.8057 -17.8057 -17.8057 -17.8049 -17.8049 -17.8049 -17.8049 -17.6367 -17.6367 -17.6367 -17.6367 -17.6356 -17.6356 -17.6356 -17.6356 -17.5772 -17.5772 -17.5772 -17.5772 -17.5766 -17.5766 -17.5766 -17.5766 -11.6197 -11.6197 -11.6197 -11.6197 -11.1410 -11.1410 -11.1410 -11.1410 -8.2213 -8.2213 -8.2213 -8.2213 -7.9097 -7.9097 -7.9097 -7.9097 -7.7875 -7.7875 -7.7875 -7.7875 -0.2119 -0.2119 -0.2119 -0.2119 0.8579 0.8579 0.8579 0.8579 0.9407 0.9407 0.9407 0.9407 1.8035 1.8035 1.8035 1.8035 2.1578 2.1578 2.1578 2.1578 2.6511 2.6511 2.6511 2.6511 2.7257 2.7257 2.7257 2.7257 3.0175 3.0175 3.0175 3.0175 3.4125 3.4125 3.4125 3.4125 4.7447 4.7447 4.7447 4.7447 5.0197 5.0197 5.0197 5.0197 7.4832 7.4832 7.4832 7.4832 9.3072 9.3072 9.3072 9.3072 9.4085 9.4085 9.4085 9.4085 11.0706 11.0706 11.0706 11.0706 11.5992 11.5992 11.5992 11.5992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3655 0.1300 ( 14002 PWs) bands (ev): -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -45.7266 -24.4752 -24.4752 -24.4752 -24.4752 -17.8058 -17.8058 -17.8058 -17.8058 -17.8048 -17.8048 -17.8048 -17.8048 -17.6368 -17.6368 -17.6368 -17.6368 -17.6356 -17.6356 -17.6356 -17.6356 -17.5773 -17.5773 -17.5773 -17.5773 -17.5766 -17.5766 -17.5766 -17.5766 -11.6198 -11.6198 -11.6198 -11.6198 -11.1407 -11.1407 -11.1407 -11.1407 -8.2214 -8.2214 -8.2214 -8.2214 -7.9097 -7.9097 -7.9097 -7.9097 -7.7875 -7.7875 -7.7875 -7.7875 -0.2163 -0.2163 -0.2163 -0.2163 0.8599 0.8599 0.8599 0.8599 0.9530 0.9530 0.9530 0.9530 1.8157 1.8157 1.8157 1.8157 2.2141 2.2141 2.2141 2.2141 2.5028 2.5028 2.5028 2.5028 2.7274 2.7274 2.7274 2.7274 3.0659 3.0659 3.0659 3.0659 3.4119 3.4119 3.4119 3.4119 4.7596 4.7596 4.7596 4.7596 5.0295 5.0295 5.0295 5.0295 7.5586 7.5586 7.5586 7.5586 8.8906 8.8906 8.8906 8.8906 9.8122 9.8122 9.8122 9.8122 11.1259 11.1259 11.1259 11.1259 11.5740 11.5740 11.5740 11.5740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14038 PWs) bands (ev): -45.7286 -45.7286 -45.7286 -45.7286 -45.7245 -45.7245 -45.7245 -45.7245 -24.4713 -24.4713 -24.4711 -24.4711 -17.8202 -17.8202 -17.8134 -17.8134 -17.8004 -17.8004 -17.7968 -17.7968 -17.6503 -17.6503 -17.6485 -17.6485 -17.6314 -17.6314 -17.6237 -17.6237 -17.6001 -17.6001 -17.5852 -17.5852 -17.5680 -17.5680 -17.5620 -17.5620 -11.6204 -11.6204 -11.5349 -11.5349 -11.2089 -11.2089 -11.1123 -11.1123 -8.2146 -8.2146 -8.2079 -8.2079 -7.9253 -7.9253 -7.9169 -7.9169 -7.8142 -7.8142 -7.8111 -7.8111 -0.2804 -0.2804 -0.1802 -0.1802 0.8001 0.8001 0.8176 0.8176 0.8506 0.8506 0.9086 0.9086 1.7694 1.7694 1.7852 1.7852 2.2127 2.2127 2.2795 2.2795 2.5967 2.5967 2.6312 2.6312 2.7215 2.7215 2.7491 2.7491 3.3108 3.3108 3.3827 3.3827 3.4354 3.4354 3.4734 3.4734 4.5653 4.5653 4.6835 4.6835 4.8850 4.8850 4.9677 4.9677 7.2905 7.2905 7.7290 7.7290 8.1319 8.1319 8.9780 8.9780 10.0226 10.0226 10.4716 10.4716 11.0042 11.0042 11.2392 11.2392 11.5693 11.5693 11.7275 11.7275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1300 ( 14036 PWs) bands (ev): -45.7286 -45.7286 -45.7285 -45.7285 -45.7245 -45.7245 -45.7245 -45.7245 -24.4712 -24.4712 -24.4712 -24.4712 -17.8202 -17.8202 -17.8134 -17.8134 -17.8004 -17.8004 -17.7968 -17.7968 -17.6503 -17.6503 -17.6485 -17.6485 -17.6314 -17.6314 -17.6237 -17.6237 -17.6001 -17.6001 -17.5852 -17.5852 -17.5680 -17.5680 -17.5620 -17.5620 -11.6024 -11.6024 -11.5605 -11.5605 -11.1805 -11.1805 -11.1330 -11.1330 -8.2134 -8.2134 -8.2092 -8.2092 -7.9239 -7.9239 -7.9183 -7.9183 -7.8136 -7.8136 -7.8117 -7.8117 -0.2555 -0.2555 -0.2003 -0.2003 0.7985 0.7985 0.8209 0.8209 0.8646 0.8646 0.8969 0.8969 1.7724 1.7724 1.7870 1.7870 2.1480 2.1480 2.1889 2.1889 2.6391 2.6391 2.6566 2.6566 2.7918 2.7918 2.8274 2.8274 3.2712 3.2712 3.3409 3.3409 3.4264 3.4264 3.4925 3.4925 4.5867 4.5867 4.6782 4.6782 4.8898 4.8898 4.9537 4.9537 7.3184 7.3184 7.5409 7.5409 8.3886 8.3886 8.8492 8.8492 10.0879 10.0879 10.3715 10.3715 10.9542 10.9542 11.3692 11.3692 11.6810 11.6810 11.7931 11.7931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827-0.0000 ( 14030 PWs) bands (ev): -45.7280 -45.7280 -45.7279 -45.7279 -45.7251 -45.7251 -45.7251 -45.7251 -24.4711 -24.4711 -24.4710 -24.4710 -17.8167 -17.8167 -17.8117 -17.8117 -17.8020 -17.8020 -17.7997 -17.7997 -17.6509 -17.6509 -17.6483 -17.6483 -17.6303 -17.6303 -17.6247 -17.6247 -17.5991 -17.5991 -17.5853 -17.5853 -17.5674 -17.5674 -17.5653 -17.5653 -11.6130 -11.6130 -11.5511 -11.5511 -11.1860 -11.1860 -11.1194 -11.1194 -8.2177 -8.2177 -8.2118 -8.2118 -7.9278 -7.9278 -7.9219 -7.9219 -7.8157 -7.8157 -7.8126 -7.8126 -0.2565 -0.2565 -0.1848 -0.1848 0.7966 0.7966 0.8285 0.8285 0.8873 0.8873 0.9114 0.9114 1.7695 1.7695 1.8092 1.8092 2.2261 2.2261 2.2893 2.2893 2.5808 2.5808 2.6438 2.6438 2.7391 2.7391 2.8533 2.8533 3.1068 3.1068 3.3098 3.3098 3.3635 3.3635 3.4926 3.4926 4.5637 4.5637 4.6977 4.6977 4.9069 4.9069 4.9826 4.9826 7.2517 7.2517 8.1232 8.1232 8.5019 8.5019 9.1097 9.1097 10.0671 10.0671 10.4758 10.4758 10.5952 10.5952 10.9424 10.9424 10.9611 10.9611 11.6229 11.6230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827 0.1300 ( 14018 PWs) bands (ev): -45.7280 -45.7280 -45.7280 -45.7280 -45.7251 -45.7251 -45.7251 -45.7251 -24.4711 -24.4711 -24.4710 -24.4710 -17.8166 -17.8166 -17.8116 -17.8116 -17.8020 -17.8020 -17.7997 -17.7997 -17.6508 -17.6508 -17.6483 -17.6483 -17.6302 -17.6302 -17.6247 -17.6247 -17.5991 -17.5991 -17.5853 -17.5853 -17.5674 -17.5674 -17.5653 -17.5653 -11.5993 -11.5993 -11.5686 -11.5686 -11.1672 -11.1672 -11.1342 -11.1342 -8.2165 -8.2165 -8.2131 -8.2131 -7.9269 -7.9269 -7.9228 -7.9228 -7.8151 -7.8151 -7.8133 -7.8133 -0.2400 -0.2400 -0.2008 -0.2008 0.8048 0.8048 0.8212 0.8212 0.8908 0.8908 0.9159 0.9159 1.7800 1.7800 1.8008 1.8008 2.1919 2.1919 2.2713 2.2713 2.5985 2.5985 2.6539 2.6539 2.7480 2.7480 2.8619 2.8619 3.1359 3.1359 3.2812 3.2812 3.3750 3.3750 3.4506 3.4506 4.6101 4.6101 4.6897 4.6897 4.9109 4.9109 4.9662 4.9662 7.4110 7.4110 7.8326 7.8326 8.6626 8.6626 9.0521 9.0521 10.0703 10.0703 10.3064 10.3064 10.6803 10.6803 10.9167 10.9167 11.4036 11.4036 11.5584 11.5584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3655 0.0000 ( 13982 PWs) bands (ev): -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -24.4709 -24.4709 -24.4709 -24.4709 -17.8094 -17.8094 -17.8091 -17.8091 -17.8055 -17.8055 -17.8050 -17.8050 -17.6494 -17.6494 -17.6492 -17.6492 -17.6294 -17.6294 -17.6289 -17.6289 -17.5895 -17.5895 -17.5892 -17.5892 -17.5687 -17.5687 -17.5686 -17.5686 -11.5865 -11.5865 -11.5860 -11.5860 -11.1452 -11.1452 -11.1447 -11.1447 -8.2208 -8.2208 -8.2157 -8.2157 -7.9297 -7.9297 -7.9273 -7.9273 -7.8173 -7.8173 -7.8142 -7.8142 -0.2235 -0.2235 -0.1999 -0.1999 0.8247 0.8247 0.8456 0.8456 0.8909 0.8909 0.9062 0.9062 1.7813 1.7813 1.8202 1.8202 2.3047 2.3047 2.3244 2.3244 2.6288 2.6288 2.6304 2.6304 2.7698 2.7698 2.7811 2.7811 3.0668 3.0668 3.0895 3.0895 3.3756 3.3756 3.4047 3.4047 4.6343 4.6343 4.6977 4.6977 4.9186 4.9186 5.0055 5.0055 7.8013 7.8013 7.8081 7.8081 9.1443 9.1443 9.2887 9.2887 9.9217 9.9217 9.9224 9.9224 10.4588 10.4588 10.5564 10.5564 11.2988 11.2989 11.3342 11.3342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3655 0.1300 ( 14004 PWs) bands (ev): -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -45.7265 -24.4709 -24.4709 -24.4709 -24.4709 -17.8093 -17.8093 -17.8092 -17.8092 -17.8054 -17.8054 -17.8052 -17.8052 -17.6494 -17.6494 -17.6493 -17.6493 -17.6294 -17.6294 -17.6291 -17.6291 -17.5894 -17.5894 -17.5893 -17.5893 -17.5687 -17.5687 -17.5687 -17.5687 -11.5865 -11.5865 -11.5863 -11.5863 -11.1449 -11.1449 -11.1446 -11.1446 -8.2196 -8.2196 -8.2170 -8.2170 -7.9290 -7.9290 -7.9279 -7.9279 -7.8166 -7.8166 -7.8151 -7.8151 -0.2197 -0.2197 -0.2080 -0.2080 0.8328 0.8328 0.8416 0.8416 0.8993 0.8993 0.9087 0.9087 1.7951 1.7951 1.8147 1.8147 2.3603 2.3603 2.3755 2.3755 2.5601 2.5601 2.5702 2.5702 2.7257 2.7257 2.7276 2.7276 3.1335 3.1335 3.1396 3.1396 3.3546 3.3546 3.3706 3.3706 4.6685 4.6685 4.7045 4.7045 4.9372 4.9372 4.9847 4.9847 7.9210 7.9210 7.9301 7.9301 8.8470 8.8470 8.9018 8.9018 10.2089 10.2089 10.2593 10.2593 10.4922 10.4922 10.5572 10.5572 11.3247 11.3247 11.3327 11.3327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14038 PWs) bands (ev): -45.7271 -45.7271 -45.7271 -45.7271 -45.7256 -45.7256 -45.7256 -45.7256 -24.4639 -24.4639 -24.4638 -24.4638 -17.8164 -17.8164 -17.8080 -17.8080 -17.8074 -17.8074 -17.8011 -17.8011 -17.6481 -17.6481 -17.6421 -17.6421 -17.6384 -17.6384 -17.6293 -17.6293 -17.6061 -17.6061 -17.5919 -17.5919 -17.5835 -17.5835 -17.5747 -17.5747 -11.5970 -11.5970 -11.5645 -11.5645 -11.1190 -11.1190 -11.0822 -11.0822 -8.2198 -8.2198 -8.2176 -8.2176 -7.9597 -7.9597 -7.9567 -7.9567 -7.8690 -7.8690 -7.8677 -7.8677 -0.2264 -0.2264 -0.1884 -0.1884 0.8009 0.8009 0.8084 0.8084 0.8907 0.8907 0.9214 0.9214 1.7993 1.7993 1.8060 1.8060 2.5450 2.5450 2.6021 2.6021 2.6268 2.6268 2.6617 2.6617 2.8284 2.8284 2.8511 2.8511 3.2671 3.2671 3.3631 3.3631 3.3824 3.3824 3.4438 3.4438 4.6376 4.6376 4.6501 4.6501 4.9091 4.9091 4.9561 4.9561 7.3651 7.3651 7.7249 7.7249 8.2631 8.2631 8.3688 8.3688 8.8675 8.8675 9.3812 9.3812 10.9233 10.9233 10.9489 10.9489 11.3355 11.3355 11.4290 11.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1300 ( 14023 PWs) bands (ev): -45.7271 -45.7271 -45.7271 -45.7271 -45.7256 -45.7256 -45.7256 -45.7256 -24.4639 -24.4639 -24.4638 -24.4638 -17.8164 -17.8164 -17.8080 -17.8080 -17.8075 -17.8075 -17.8011 -17.8011 -17.6481 -17.6481 -17.6420 -17.6420 -17.6384 -17.6384 -17.6293 -17.6293 -17.6061 -17.6061 -17.5918 -17.5918 -17.5835 -17.5835 -17.5747 -17.5747 -11.5895 -11.5895 -11.5732 -11.5732 -11.1092 -11.1092 -11.0908 -11.0908 -8.2206 -8.2206 -8.2170 -8.2170 -7.9605 -7.9605 -7.9560 -7.9560 -7.8688 -7.8688 -7.8678 -7.8678 -0.2284 -0.2284 -0.1864 -0.1864 0.7769 0.7769 0.8348 0.8348 0.9047 0.9047 0.9206 0.9206 1.8034 1.8034 1.8199 1.8199 2.4388 2.4388 2.5276 2.5276 2.6453 2.6453 2.6858 2.6858 2.8367 2.8367 2.9209 2.9209 3.2895 3.2895 3.3501 3.3501 3.3934 3.3934 3.4444 3.4444 4.5853 4.5853 4.7114 4.7114 4.8977 4.8977 4.9813 4.9813 7.4711 7.4711 7.6665 7.6665 8.2055 8.2055 8.2603 8.2603 9.0491 9.0491 9.2818 9.2818 10.5651 10.5651 10.7655 10.7655 11.6824 11.6824 11.9925 11.9925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827-0.0000 ( 14041 PWs) bands (ev): -45.7269 -45.7269 -45.7269 -45.7269 -45.7258 -45.7258 -45.7258 -45.7258 -24.4639 -24.4639 -24.4638 -24.4638 -17.8158 -17.8158 -17.8093 -17.8093 -17.8089 -17.8089 -17.8044 -17.8044 -17.6575 -17.6575 -17.6518 -17.6518 -17.6340 -17.6340 -17.6240 -17.6240 -17.6073 -17.6073 -17.5896 -17.5896 -17.5776 -17.5776 -17.5675 -17.5675 -11.5694 -11.5694 -11.5454 -11.5454 -11.1375 -11.1375 -11.1128 -11.1128 -8.2210 -8.2210 -8.2149 -8.2149 -7.9584 -7.9584 -7.9551 -7.9551 -7.8657 -7.8657 -7.8622 -7.8622 -0.2298 -0.2298 -0.1908 -0.1908 0.7437 0.7437 0.7791 0.7791 0.8794 0.8794 0.8936 0.8936 1.7582 1.7582 1.7986 1.7986 2.4740 2.4740 2.5470 2.5470 2.6634 2.6634 2.7360 2.7360 2.8988 2.8988 2.9595 2.9595 3.2050 3.2050 3.2675 3.2675 3.3818 3.3818 3.4486 3.4486 4.5535 4.5535 4.6132 4.6132 4.8760 4.8760 4.9662 4.9662 7.5528 7.5528 7.8940 7.8940 8.5480 8.5480 8.8022 8.8022 9.3094 9.3094 9.5216 9.5216 10.6581 10.6581 10.9865 10.9865 11.2223 11.2223 11.6760 11.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1827 0.1300 ( 14051 PWs) bands (ev): -45.7269 -45.7269 -45.7269 -45.7269 -45.7258 -45.7258 -45.7258 -45.7258 -24.4639 -24.4639 -24.4638 -24.4638 -17.8158 -17.8158 -17.8093 -17.8093 -17.8089 -17.8089 -17.8044 -17.8044 -17.6575 -17.6575 -17.6518 -17.6518 -17.6340 -17.6340 -17.6240 -17.6240 -17.6074 -17.6074 -17.5896 -17.5896 -17.5776 -17.5776 -17.5675 -17.5675 -11.5637 -11.5637 -11.5517 -11.5517 -11.1310 -11.1310 -11.1187 -11.1187 -8.2199 -8.2199 -8.2160 -8.2160 -7.9584 -7.9584 -7.9549 -7.9549 -7.8650 -7.8650 -7.8631 -7.8631 -0.2269 -0.2269 -0.1925 -0.1925 0.7437 0.7437 0.7850 0.7850 0.8808 0.8808 0.8930 0.8930 1.7615 1.7615 1.7945 1.7945 2.4453 2.4453 2.5241 2.5241 2.6649 2.6649 2.7922 2.7922 2.8396 2.8396 2.9808 2.9808 3.2254 3.2254 3.3052 3.3052 3.3510 3.3510 3.4349 3.4349 4.5611 4.5611 4.6446 4.6446 4.8742 4.8742 4.9428 4.9428 7.6433 7.6433 7.8230 7.8230 8.5399 8.5399 8.7054 8.7054 9.4182 9.4182 9.5823 9.5823 10.3750 10.3750 10.6926 10.6926 11.6057 11.6057 11.9665 11.9665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3655-0.0000 ( 14038 PWs) bands (ev): -45.7264 -45.7264 -45.7264 -45.7264 -45.7264 -45.7264 -45.7264 -45.7264 -24.4638 -24.4638 -24.4638 -24.4638 -17.8125 -17.8125 -17.8124 -17.8124 -17.8095 -17.8095 -17.8093 -17.8093 -17.6604 -17.6604 -17.6602 -17.6602 -17.6306 -17.6306 -17.6301 -17.6301 -17.5956 -17.5956 -17.5950 -17.5950 -17.5664 -17.5664 -17.5662 -17.5662 -11.5314 -11.5314 -11.5306 -11.5306 -11.1533 -11.1533 -11.1522 -11.1522 -8.2212 -8.2212 -8.2131 -8.2131 -7.9571 -7.9571 -7.9534 -7.9534 -7.8619 -7.8619 -7.8571 -7.8571 -0.2381 -0.2381 -0.1916 -0.1916 0.6938 0.6938 0.7559 0.7559 0.8623 0.8623 0.8653 0.8653 1.7416 1.7416 1.7833 1.7833 2.5328 2.5328 2.5471 2.5471 2.5889 2.5889 2.6971 2.6971 2.9704 2.9704 3.0903 3.0903 3.1219 3.1219 3.1805 3.1805 3.3857 3.3857 3.4393 3.4393 4.5229 4.5229 4.5482 4.5482 4.8649 4.8649 4.9647 4.9647 8.0045 8.0045 8.0349 8.0349 8.8382 8.8382 8.9317 8.9317 9.8077 9.8077 9.8267 9.8267 10.8844 10.8844 10.8868 10.8868 11.1144 11.1144 11.1191 11.1191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3655 0.1300 ( 14044 PWs) bands (ev): -45.7264 -45.7264 -45.7264 -45.7264 -45.7263 -45.7263 -45.7263 -45.7263 -24.4638 -24.4638 -24.4638 -24.4638 -17.8125 -17.8125 -17.8124 -17.8124 -17.8094 -17.8094 -17.8093 -17.8093 -17.6604 -17.6604 -17.6603 -17.6603 -17.6304 -17.6304 -17.6302 -17.6302 -17.5955 -17.5955 -17.5952 -17.5952 -17.5664 -17.5664 -17.5663 -17.5663 -11.5312 -11.5312 -11.5309 -11.5309 -11.1529 -11.1529 -11.1524 -11.1524 -8.2192 -8.2192 -8.2151 -8.2151 -7.9561 -7.9561 -7.9542 -7.9542 -7.8609 -7.8609 -7.8585 -7.8585 -0.2246 -0.2246 -0.2013 -0.2013 0.7126 0.7126 0.7445 0.7445 0.8575 0.8575 0.8587 0.8587 1.7443 1.7443 1.7636 1.7636 2.5150 2.5150 2.5164 2.5164 2.6557 2.6557 2.7610 2.7610 2.9096 2.9096 3.0217 3.0217 3.2201 3.2201 3.2380 3.2380 3.3443 3.3443 3.3710 3.3710 4.5544 4.5544 4.5739 4.5739 4.8659 4.8659 4.9216 4.9216 7.9751 7.9751 7.9908 7.9908 8.9522 8.9522 9.0032 9.0032 9.8171 9.8171 9.8347 9.8347 10.5343 10.5343 10.5359 10.5359 11.4604 11.4604 11.4724 11.4724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8726 ev ! total energy = -807.05260569 Ry Harris-Foulkes estimate = -807.05260569 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -425.29727632 Ry hartree contribution = 262.40124693 Ry xc contribution = -175.28323472 Ry ewald contribution = -468.87334158 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNa2AuO2.save init_run : 7.25s CPU 7.41s WALL ( 1 calls) electrons : 255.01s CPU 258.83s WALL ( 1 calls) Called by init_run: wfcinit : 6.32s CPU 6.39s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 225.46s CPU 226.69s WALL ( 11 calls) sum_band : 27.84s CPU 28.08s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 1.43s CPU 1.47s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 414 calls) cegterg : 223.10s CPU 224.20s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.20s WALL ( 198 calls) addusdens : 1.13s CPU 1.13s WALL ( 11 calls) Called by *egterg: h_psi : 134.52s CPU 135.45s WALL ( 1019 calls) s_psi : 4.20s CPU 4.17s WALL ( 1019 calls) g_psi : 0.14s CPU 0.11s WALL ( 803 calls) cdiaghg : 70.43s CPU 70.58s WALL ( 1001 calls) cegterg:over : 8.92s CPU 8.98s WALL ( 803 calls) cegterg:upda : 4.37s CPU 4.41s WALL ( 803 calls) cegterg:last : 1.74s CPU 1.70s WALL ( 198 calls) cdiaghg:chol : 2.75s CPU 2.73s WALL ( 1001 calls) cdiaghg:inve : 2.04s CPU 2.08s WALL ( 1001 calls) cdiaghg:para : 6.46s CPU 6.46s WALL ( 2002 calls) Called by h_psi: h_psi:vloc : 124.56s CPU 125.51s WALL ( 1019 calls) h_psi:vnl : 9.79s CPU 9.79s WALL ( 1019 calls) add_vuspsi : 4.10s CPU 4.05s WALL ( 1019 calls) General routines calbec : 7.63s CPU 7.71s WALL ( 1217 calls) fft : 0.47s CPU 0.50s WALL ( 356 calls) ffts : 0.13s CPU 0.11s WALL ( 92 calls) fftw : 144.57s CPU 145.99s WALL ( 314060 calls) interpolate : 0.25s CPU 0.25s WALL ( 92 calls) Parallel routines fft_scatter : 121.87s CPU 122.97s WALL ( 314508 calls) PWSCF : 4m38.96s CPU 4m45.98s WALL This run was terminated on: 20:10:21 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=