Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:33:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 136 51 15 5236 1210 201 Max 137 52 16 5239 1232 204 Sum 4919 1857 557 188555 43947 7307 bravais-lattice index = 14 lattice parameter (alat) = 16.7637 a.u. unit-cell volume = 1240.3473 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 16.763685 celldm(2)= 1.000000 celldm(3)= 0.519448 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.862025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.862025 0.506866 0.000000 ) a(3) = ( 0.000000 0.000000 0.519448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.700696 -0.000000 ) b(2) = ( 0.000000 1.972909 -0.000000 ) b(3) = ( 0.000000 0.000000 1.925122 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2597238 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2597238 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3850243), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7700487), wk = 0.0160000 k( 4) = ( 0.0000000 0.3945817 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.3945817 0.3850243), wk = 0.0320000 k( 6) = ( 0.0000000 0.3945817 0.7700487), wk = 0.0320000 k( 7) = ( 0.0000000 0.7891635 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.7891635 0.3850243), wk = 0.0320000 k( 9) = ( 0.0000000 0.7891635 0.7700487), wk = 0.0320000 k( 10) = ( 0.2000000 0.3401393 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.3401393 0.3850243), wk = 0.0320000 k( 12) = ( 0.2000000 0.3401393 0.7700487), wk = 0.0320000 k( 13) = ( 0.2000000 0.7347210 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.7347210 0.3850243), wk = 0.0320000 k( 15) = ( 0.2000000 0.7347210 0.7700487), wk = 0.0320000 k( 16) = ( 0.2000000 1.1293028 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 1.1293028 0.3850243), wk = 0.0320000 k( 18) = ( 0.2000000 1.1293028 0.7700487), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4490242 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4490242 0.3850243), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4490242 0.7700487), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0544424 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0544424 0.3850243), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0544424 0.7700487), wk = 0.0320000 k( 25) = ( 0.4000000 0.6802786 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.6802786 0.3850243), wk = 0.0320000 k( 27) = ( 0.4000000 0.6802786 0.7700487), wk = 0.0320000 k( 28) = ( 0.4000000 1.0748603 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 1.0748603 0.3850243), wk = 0.0320000 k( 30) = ( 0.4000000 1.0748603 0.7700487), wk = 0.0320000 k( 31) = ( 0.4000000 1.4694421 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 1.4694421 0.3850243), wk = 0.0320000 k( 33) = ( 0.4000000 1.4694421 0.7700487), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1088849 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1088849 0.3850243), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1088849 0.7700487), wk = 0.0320000 k( 37) = ( 0.4000000 0.2856969 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.2856969 0.3850243), wk = 0.0320000 k( 39) = ( 0.4000000 0.2856969 0.7700487), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 188555 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 43947 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 314, 72) NL pseudopotentials 0.46 Mb ( 157, 194) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.04 Mb ( 5238) G-vector shells 0.02 Mb ( 2614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 314, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.43 Mb ( 194, 2, 72) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 59.96466, renormalised to 60.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 16.8 secs total energy = -337.75425189 Ry Harris-Foulkes estimate = -338.33190991 Ry estimated scf accuracy < 0.72840645 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.5 total cpu time spent up to now is 29.3 secs total energy = -337.13417032 Ry Harris-Foulkes estimate = -339.41410573 Ry estimated scf accuracy < 8.82872507 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.2 total cpu time spent up to now is 41.0 secs total energy = -338.14272243 Ry Harris-Foulkes estimate = -338.38390023 Ry estimated scf accuracy < 0.78128662 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.1 total cpu time spent up to now is 48.2 secs total energy = -338.23951638 Ry Harris-Foulkes estimate = -338.24333040 Ry estimated scf accuracy < 0.01239503 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 5.5 total cpu time spent up to now is 62.6 secs total energy = -338.24976796 Ry Harris-Foulkes estimate = -338.25157524 Ry estimated scf accuracy < 0.00553241 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 1.3 total cpu time spent up to now is 69.3 secs total energy = -338.24946504 Ry Harris-Foulkes estimate = -338.25014101 Ry estimated scf accuracy < 0.00130473 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 4.4 total cpu time spent up to now is 80.2 secs total energy = -338.24996680 Ry Harris-Foulkes estimate = -338.25008116 Ry estimated scf accuracy < 0.00038436 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-07, avg # of iterations = 1.7 total cpu time spent up to now is 87.1 secs total energy = -338.24999100 Ry Harris-Foulkes estimate = -338.25000428 Ry estimated scf accuracy < 0.00004628 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 2.9 total cpu time spent up to now is 95.7 secs total energy = -338.24999954 Ry Harris-Foulkes estimate = -338.25000022 Ry estimated scf accuracy < 0.00000153 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.6 total cpu time spent up to now is 106.5 secs total energy = -338.25000038 Ry Harris-Foulkes estimate = -338.25000043 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 2.4 total cpu time spent up to now is 114.9 secs total energy = -338.25000040 Ry Harris-Foulkes estimate = -338.25000040 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.9 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5477 PWs) bands (ev): -16.7379 -16.7379 -16.7064 -16.7064 -3.7640 -3.7640 -3.4072 -3.4072 -2.5813 -2.5813 -1.9698 -1.9698 -1.4773 -1.4773 -1.4141 -1.4141 -1.3708 -1.3708 -0.3781 -0.3781 0.0090 0.0090 1.4677 1.4677 4.6237 4.6237 4.8536 4.8536 5.0436 5.0436 5.4956 5.4956 6.4932 6.4932 6.4935 6.4935 6.7851 6.7851 6.8354 6.8354 6.9397 6.9397 7.5669 7.5669 7.6270 7.6270 8.3242 8.3242 8.7338 8.7338 8.9795 8.9795 9.5476 9.5476 9.5764 9.5764 10.2722 10.2722 11.1136 11.1136 11.3841 11.3841 11.9347 11.9347 11.9796 11.9796 12.7115 12.7115 12.9702 12.9702 13.1054 13.1054 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 0.0000 0.0000 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 0.3850 ( 5482 PWs) bands (ev): -16.7305 -16.7305 -16.7050 -16.7050 -3.7075 -3.7075 -3.4654 -3.4654 -2.5107 -2.5107 -1.9950 -1.9950 -1.5573 -1.5573 -1.4582 -1.4582 -1.1458 -1.1458 -0.3647 -0.3647 -0.0957 -0.0957 1.2987 1.2987 4.4938 4.4938 4.8618 4.8618 5.3928 5.3928 5.5942 5.5942 6.0496 6.0496 6.3372 6.3372 6.4082 6.4082 6.8497 6.8497 6.9987 6.9987 7.5896 7.5896 7.9947 7.9947 8.5126 8.5126 8.7215 8.7215 8.8523 8.8523 9.2781 9.2781 9.6728 9.6728 10.0128 10.0128 11.2378 11.2378 11.4532 11.4532 11.6029 11.6029 11.8558 11.8558 12.1448 12.1448 12.6359 12.6359 12.7160 12.7160 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 0.0000 0.0000 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 0.7700 ( 5478 PWs) bands (ev): -16.7154 -16.7154 -16.7056 -16.7056 -3.6306 -3.6306 -3.5661 -3.5661 -2.2682 -2.2682 -2.0528 -2.0528 -1.6740 -1.6740 -1.5672 -1.5672 -0.7085 -0.7085 -0.4275 -0.4275 -0.0811 -0.0811 0.6438 0.6438 4.9199 4.9199 5.1368 5.1368 5.4808 5.4808 5.7352 5.7352 5.8841 5.8841 6.0712 6.0712 6.1674 6.1674 6.8572 6.8572 7.0622 7.0622 7.2296 7.2296 7.6073 7.6073 7.6339 7.6339 8.6790 8.6790 8.7976 8.7976 9.2831 9.2831 9.3676 9.3676 10.8429 10.8429 10.8973 10.8973 11.2495 11.2495 11.2671 11.2671 11.7810 11.7810 12.1973 12.1973 13.0460 13.0460 13.6736 13.6736 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 0.0000 0.0000 0.0000 0.0000 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 0.3946-0.0000 ( 5505 PWs) bands (ev): -16.7328 -16.7328 -16.7029 -16.7029 -3.6991 -3.6991 -3.5114 -3.5114 -2.4987 -2.4987 -2.1643 -2.1643 -1.5127 -1.5127 -1.4096 -1.4096 -1.0594 -1.0594 -0.4923 -0.4923 -0.1002 -0.1002 1.5825 1.5825 4.6555 4.6555 4.8537 4.8537 5.3844 5.3844 5.5646 5.5646 6.2170 6.2170 6.4095 6.4095 6.7524 6.7524 6.7797 6.7797 7.0929 7.0929 7.5151 7.5151 7.6584 7.6584 8.0176 8.0176 8.3573 8.3573 8.8656 8.8656 9.5214 9.5214 9.7685 9.7685 9.9013 9.9013 10.3950 10.3950 10.9416 10.9416 11.4146 11.4146 11.8538 11.8538 13.1284 13.1284 13.3627 13.3627 13.4829 13.4829 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 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 0.3946 0.3850 ( 5484 PWs) bands (ev): -16.7257 -16.7257 -16.7015 -16.7015 -3.6627 -3.6627 -3.5288 -3.5288 -2.4077 -2.4077 -2.1024 -2.1024 -1.6178 -1.6178 -1.4759 -1.4759 -0.9059 -0.9059 -0.4512 -0.4512 -0.1630 -0.1630 1.2786 1.2786 4.3233 4.3233 5.1469 5.1469 5.4835 5.4835 5.6972 5.6972 5.9000 5.9000 6.2038 6.2038 6.3962 6.3962 6.9667 6.9667 7.0924 7.0924 7.4579 7.4579 7.8397 7.8397 8.2711 8.2711 8.4411 8.4411 8.7746 8.7746 9.3344 9.3344 9.6836 9.6836 9.9016 9.9016 10.2998 10.2998 10.8172 10.8172 11.1230 11.1230 12.0581 12.0581 13.0598 13.0598 13.3692 13.3692 13.7426 13.7426 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 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 0.3946 0.7700 ( 5495 PWs) bands (ev): -16.7114 -16.7114 -16.7021 -16.7021 -3.6143 -3.6143 -3.5738 -3.5738 -2.1603 -2.1603 -2.0143 -2.0143 -1.7159 -1.7159 -1.6020 -1.6020 -0.6596 -0.6596 -0.4130 -0.4130 -0.1492 -0.1492 0.5270 0.5270 4.4285 4.4285 4.9863 4.9863 5.4875 5.4875 5.8222 5.8222 5.9791 5.9791 6.0649 6.0649 6.3523 6.3523 6.9250 6.9250 7.1880 7.1880 7.2608 7.2608 7.6127 7.6127 7.8005 7.8005 8.4720 8.4720 8.8170 8.8170 9.0974 9.0974 9.3702 9.3702 9.6297 9.6297 9.9087 9.9087 11.6680 11.6680 11.9972 11.9972 12.1218 12.1218 12.9509 12.9509 13.5214 13.5214 14.0480 14.0480 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 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 0.7892-0.0000 ( 5493 PWs) bands (ev): -16.7246 -16.7246 -16.6972 -16.6972 -3.6712 -3.6712 -3.6142 -3.6142 -2.3802 -2.3802 -2.1499 -2.1499 -1.6149 -1.6149 -1.4777 -1.4777 -0.8318 -0.8318 -0.6275 -0.6275 -0.2143 -0.2143 1.7556 1.7556 4.9934 4.9934 5.1932 5.1932 5.4856 5.4856 5.6553 5.6553 5.9922 5.9922 6.3183 6.3183 6.5644 6.5644 6.6618 6.6618 6.9859 6.9859 7.2709 7.2709 7.4080 7.4080 7.6763 7.6763 7.8041 7.8041 8.6292 8.6292 9.4968 9.4968 9.6483 9.6483 9.8607 9.8607 10.2931 10.2931 10.5423 10.5423 11.2742 11.2742 11.7666 11.7666 12.9310 12.9310 13.5559 13.5559 13.7518 13.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7892 0.3850 ( 5498 PWs) bands (ev): -16.7180 -16.7180 -16.6959 -16.6959 -3.6396 -3.6396 -3.5990 -3.5990 -2.2841 -2.2841 -2.0651 -2.0651 -1.6880 -1.6880 -1.4884 -1.4884 -0.8080 -0.8080 -0.5317 -0.5317 -0.2309 -0.2309 1.2419 1.2419 4.4371 4.4371 4.9458 4.9458 5.5357 5.5357 5.8064 5.8064 6.0088 6.0088 6.2668 6.2668 6.5410 6.5410 6.8619 6.8619 7.1071 7.1071 7.3729 7.3729 7.5001 7.5001 7.7641 7.7641 8.1765 8.1765 8.6389 8.6389 9.0710 9.0710 9.3709 9.3709 9.6593 9.6593 10.0545 10.0545 10.4470 10.4470 11.8112 11.8112 12.3953 12.3953 13.1153 13.1153 13.9311 13.9311 14.1187 14.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7892 0.7700 ( 5515 PWs) bands (ev): -16.7048 -16.7048 -16.6963 -16.6963 -3.6019 -3.6019 -3.5858 -3.5858 -2.0486 -2.0486 -1.9230 -1.9230 -1.7125 -1.7125 -1.5918 -1.5918 -0.6267 -0.6267 -0.4606 -0.4606 -0.1835 -0.1835 0.3313 0.3313 3.9701 3.9701 4.2078 4.2078 5.8206 5.8206 5.9480 5.9480 6.0591 6.0591 6.1859 6.1859 6.8462 6.8462 6.9641 6.9641 7.3519 7.3519 7.4415 7.4415 7.6553 7.6553 7.8271 7.8271 8.2390 8.2390 8.4363 8.4363 8.6517 8.6517 8.9339 8.9339 9.1867 9.1867 9.3976 9.3976 11.7422 11.7422 12.4794 12.4794 13.1522 13.1522 13.8581 13.8581 14.3253 14.3253 14.9794 14.9795 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 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 0.3401-0.0000 ( 5505 PWs) bands (ev): -16.7328 -16.7328 -16.7029 -16.7029 -3.6991 -3.6991 -3.5114 -3.5114 -2.4987 -2.4987 -2.1643 -2.1643 -1.5127 -1.5127 -1.4096 -1.4096 -1.0594 -1.0594 -0.4923 -0.4923 -0.1002 -0.1002 1.5825 1.5825 4.6555 4.6555 4.8537 4.8537 5.3844 5.3844 5.5646 5.5646 6.2170 6.2170 6.4095 6.4095 6.7524 6.7524 6.7797 6.7797 7.0929 7.0929 7.5151 7.5151 7.6584 7.6584 8.0176 8.0176 8.3573 8.3573 8.8656 8.8656 9.5214 9.5214 9.7685 9.7685 9.9013 9.9013 10.3950 10.3950 10.9416 10.9416 11.4146 11.4146 11.8538 11.8538 13.1284 13.1284 13.3627 13.3627 13.4829 13.4829 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 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 0.3401 0.3850 ( 5484 PWs) bands (ev): -16.7257 -16.7257 -16.7015 -16.7015 -3.6627 -3.6627 -3.5288 -3.5288 -2.4077 -2.4077 -2.1024 -2.1024 -1.6178 -1.6178 -1.4759 -1.4759 -0.9059 -0.9059 -0.4512 -0.4512 -0.1630 -0.1630 1.2786 1.2786 4.3233 4.3233 5.1469 5.1469 5.4835 5.4835 5.6972 5.6972 5.9000 5.9000 6.2038 6.2038 6.3962 6.3962 6.9667 6.9667 7.0924 7.0924 7.4579 7.4579 7.8397 7.8397 8.2711 8.2711 8.4411 8.4411 8.7746 8.7746 9.3344 9.3344 9.6836 9.6836 9.9016 9.9016 10.2998 10.2998 10.8172 10.8172 11.1230 11.1230 12.0581 12.0581 13.0598 13.0598 13.3692 13.3692 13.7426 13.7426 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 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 0.3401 0.7700 ( 5495 PWs) bands (ev): -16.7114 -16.7114 -16.7021 -16.7021 -3.6143 -3.6143 -3.5738 -3.5738 -2.1603 -2.1603 -2.0143 -2.0143 -1.7159 -1.7159 -1.6020 -1.6020 -0.6596 -0.6596 -0.4130 -0.4130 -0.1492 -0.1492 0.5270 0.5270 4.4285 4.4285 4.9863 4.9863 5.4875 5.4875 5.8222 5.8222 5.9791 5.9791 6.0649 6.0649 6.3523 6.3523 6.9250 6.9250 7.1880 7.1880 7.2608 7.2608 7.6127 7.6127 7.8005 7.8005 8.4720 8.4720 8.8170 8.8170 9.0974 9.0974 9.3702 9.3702 9.6297 9.6297 9.9087 9.9087 11.6680 11.6680 11.9972 11.9972 12.1218 12.1218 12.9509 12.9509 13.5214 13.5214 14.0480 14.0480 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 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 0.7347-0.0000 ( 5495 PWs) bands (ev): -16.7248 -16.7248 -16.6969 -16.6969 -3.6656 -3.6656 -3.6219 -3.6219 -2.3497 -2.3497 -2.1783 -2.1783 -1.6663 -1.6663 -1.4103 -1.4103 -0.8860 -0.8860 -0.4845 -0.4845 -0.3288 -0.3288 1.7476 1.7476 4.9898 4.9898 5.2158 5.2158 5.4978 5.4978 5.6504 5.6504 6.0594 6.0594 6.3113 6.3113 6.5714 6.5714 6.6657 6.6657 6.9673 6.9673 7.3200 7.3200 7.3668 7.3668 7.6393 7.6393 7.8552 7.8552 8.5804 8.5804 9.4905 9.4905 9.7374 9.7374 10.0079 10.0079 10.1544 10.1544 10.1789 10.1789 11.1914 11.1914 11.7274 11.7274 13.1142 13.1142 13.7280 13.7280 14.2729 14.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7347 0.3850 ( 5501 PWs) bands (ev): -16.7182 -16.7182 -16.6956 -16.6956 -3.6351 -3.6351 -3.6040 -3.6040 -2.2710 -2.2710 -2.0652 -2.0652 -1.7250 -1.7250 -1.4630 -1.4630 -0.8201 -0.8201 -0.4302 -0.4302 -0.3302 -0.3302 1.2361 1.2361 4.4731 4.4731 4.9318 4.9318 5.5438 5.5438 5.8066 5.8066 6.0291 6.0291 6.2840 6.2840 6.5762 6.5762 6.8666 6.8666 7.0802 7.0802 7.3388 7.3388 7.4920 7.4920 7.8000 7.8000 8.1436 8.1436 8.6010 8.6010 9.1997 9.1997 9.3405 9.3405 9.6105 9.6105 9.8581 9.8581 10.4810 10.4810 11.8257 11.8257 12.2316 12.2316 13.3520 13.3520 14.1011 14.1011 14.4048 14.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7347 0.7700 ( 5517 PWs) bands (ev): -16.7049 -16.7049 -16.6962 -16.6962 -3.6002 -3.6002 -3.5861 -3.5861 -2.0519 -2.0519 -1.8975 -1.8975 -1.7348 -1.7348 -1.5912 -1.5912 -0.6312 -0.6312 -0.4527 -0.4527 -0.1999 -0.1999 0.3281 0.3281 4.0220 4.0220 4.2186 4.2186 5.8129 5.8129 5.9668 5.9668 6.0471 6.0471 6.1738 6.1738 6.8266 6.8266 6.9522 6.9522 7.3452 7.3452 7.4064 7.4064 7.6303 7.6303 7.8614 7.8614 8.2405 8.2405 8.4183 8.4183 8.7198 8.7198 8.9695 8.9695 9.1513 9.1513 9.3238 9.3238 11.7781 11.7781 12.4029 12.4029 13.1696 13.1696 13.9007 13.9007 14.6331 14.6331 14.7203 14.7203 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 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 1.1293-0.0000 ( 5503 PWs) bands (ev): -16.7241 -16.7241 -16.6977 -16.6977 -3.6814 -3.6814 -3.5999 -3.5999 -2.4213 -2.4213 -2.1094 -2.1094 -1.5880 -1.5880 -1.4921 -1.4921 -0.8806 -0.8806 -0.6693 -0.6693 -0.1246 -0.1246 1.7690 1.7690 4.9908 4.9908 5.1669 5.1669 5.4696 5.4696 5.6406 5.6406 5.9173 5.9173 6.3805 6.3805 6.5118 6.5118 6.6104 6.6104 7.0463 7.0463 7.2116 7.2116 7.4634 7.4634 7.7039 7.7039 7.7365 7.7365 8.7085 8.7085 9.3595 9.3595 9.6540 9.6540 9.9873 9.9873 10.4339 10.4339 10.8714 10.8714 11.4449 11.4449 11.7185 11.7185 12.8608 12.8608 13.2591 13.2591 13.3350 13.3350 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 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 1.1293 0.3850 ( 5501 PWs) bands (ev): -16.7177 -16.7177 -16.6962 -16.6962 -3.6467 -3.6467 -3.5909 -3.5909 -2.3081 -2.3081 -2.0524 -2.0524 -1.6496 -1.6496 -1.5124 -1.5124 -0.8053 -0.8053 -0.6055 -0.6055 -0.1496 -0.1496 1.2517 1.2517 4.3774 4.3774 4.9707 4.9707 5.5207 5.5207 5.7991 5.7991 5.9808 5.9808 6.2393 6.2393 6.5365 6.5365 6.8140 6.8140 7.1751 7.1751 7.3643 7.3643 7.5073 7.5073 7.7645 7.7645 8.1857 8.1857 8.6701 8.6701 8.9807 8.9807 9.4755 9.4755 9.8044 9.8044 10.1188 10.1188 10.4440 10.4440 11.8621 11.8621 12.6309 12.6309 12.9510 12.9510 13.3295 13.3295 13.9290 13.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.1293 0.7700 ( 5525 PWs) bands (ev): -16.7046 -16.7046 -16.6964 -16.6964 -3.6044 -3.6044 -3.5857 -3.5857 -2.0519 -2.0519 -1.9434 -1.9434 -1.6862 -1.6862 -1.5957 -1.5957 -0.6022 -0.6022 -0.4965 -0.4965 -0.1521 -0.1521 0.3387 0.3387 3.8877 3.8877 4.1897 4.1897 5.8265 5.8265 5.9319 5.9319 6.0775 6.0775 6.1967 6.1967 6.8892 6.8892 6.9869 6.9869 7.3564 7.3564 7.4518 7.4518 7.6794 7.6794 7.8265 7.8265 8.2595 8.2595 8.4428 8.4428 8.6245 8.6245 8.8736 8.8736 9.2358 9.2358 9.4173 9.4173 11.7114 11.7114 12.6157 12.6157 13.1560 13.1560 13.7855 13.7855 14.2468 14.2468 14.8350 14.8350 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 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 = 0.2000-0.4490 0.0000 ( 5501 PWs) bands (ev): -16.7317 -16.7317 -16.7041 -16.7041 -3.6645 -3.6645 -3.5456 -3.5456 -2.5247 -2.5247 -2.1564 -2.1564 -1.5172 -1.5172 -1.4561 -1.4561 -0.9166 -0.9166 -0.5756 -0.5756 -0.0861 -0.0861 1.6238 1.6238 4.6183 4.6183 4.8553 4.8553 5.3554 5.3554 5.5522 5.5522 6.1592 6.1592 6.3898 6.3898 6.6499 6.6499 6.7882 6.7882 7.2142 7.2142 7.4482 7.4482 7.6412 7.6412 7.8045 7.8045 8.7023 8.7023 8.9717 8.9717 9.2954 9.2954 9.5675 9.5675 9.9949 9.9949 10.8746 10.8746 11.3220 11.3220 11.5596 11.5596 11.9536 11.9536 12.6775 12.6775 13.0755 13.0755 13.1606 13.1606 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 0.0000 0.0000 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 = 0.2000-0.4490 0.3850 ( 5511 PWs) bands (ev): -16.7248 -16.7248 -16.7024 -16.7024 -3.6427 -3.6427 -3.5542 -3.5542 -2.4159 -2.4159 -2.1048 -2.1048 -1.6053 -1.6053 -1.4901 -1.4901 -0.8514 -0.8514 -0.4846 -0.4846 -0.1561 -0.1561 1.2991 1.2991 4.3026 4.3026 5.1506 5.1506 5.4410 5.4410 5.6288 5.6288 5.8172 5.8172 6.2708 6.2708 6.4300 6.4300 6.9761 6.9761 7.1569 7.1569 7.3624 7.3624 7.7946 7.7946 8.1497 8.1497 8.6238 8.6238 8.7847 8.7847 9.2723 9.2723 9.6698 9.6698 10.1312 10.1312 10.5712 10.5712 10.6884 10.6884 11.0138 11.0138 12.2687 12.2687 12.9892 12.9892 13.2242 13.2242 13.6251 13.6251 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 0.9997 0.9997 0.3665 0.3665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4490 0.7700 ( 5501 PWs) bands (ev): -16.7110 -16.7110 -16.7024 -16.7024 -3.6165 -3.6165 -3.5856 -3.5856 -2.1674 -2.1674 -2.0355 -2.0355 -1.6565 -1.6565 -1.5628 -1.5628 -0.7175 -0.7175 -0.4514 -0.4514 -0.1063 -0.1063 0.5480 0.5480 4.3702 4.3702 4.8846 4.8846 5.5037 5.5037 5.7657 5.7657 5.9097 5.9097 6.0805 6.0805 6.5548 6.5548 6.9808 6.9808 7.1959 7.1959 7.3336 7.3336 7.6535 7.6535 7.7984 7.7984 8.3409 8.3409 8.7306 8.7306 9.0138 9.0138 9.3544 9.3544 9.6670 9.6670 10.0190 10.0190 11.6941 11.6941 11.9579 11.9579 12.5505 12.5505 12.7830 12.7830 13.7588 13.7588 14.0398 14.0398 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 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 = 0.2000-0.0544-0.0000 ( 5455 PWs) bands (ev): -16.7371 -16.7371 -16.7073 -16.7073 -3.7348 -3.7348 -3.4455 -3.4455 -2.5801 -2.5801 -2.0428 -2.0428 -1.4160 -1.4160 -1.4048 -1.4048 -1.2875 -1.2875 -0.4652 -0.4652 0.0094 0.0094 1.5040 1.5040 4.6282 4.6282 4.8532 4.8532 5.0513 5.0513 5.4958 5.4958 6.2607 6.2607 6.5796 6.5796 6.7664 6.7664 6.8328 6.8328 7.0291 7.0291 7.4767 7.4767 7.6431 7.6431 8.2872 8.2872 8.7155 8.7155 9.0491 9.0491 9.4903 9.4903 9.6016 9.6016 10.5473 10.5473 11.1559 11.1559 11.5210 11.5210 11.5888 11.5888 12.2858 12.2858 12.4363 12.4363 12.7980 12.7980 13.5438 13.5438 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 0.9999 0.9999 0.0000 0.0000 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 = 0.2000-0.0544 0.3850 ( 5488 PWs) bands (ev): -16.7298 -16.7298 -16.7057 -16.7057 -3.6902 -3.6902 -3.4924 -3.4924 -2.5018 -2.5018 -2.0354 -2.0354 -1.5380 -1.5380 -1.4375 -1.4375 -1.0846 -1.0846 -0.4392 -0.4392 -0.0853 -0.0853 1.3127 1.3127 4.5298 4.5298 4.8578 4.8578 5.3878 5.3878 5.5541 5.5541 5.9953 5.9953 6.2950 6.2950 6.4040 6.4040 6.9249 6.9249 7.0275 7.0275 7.5444 7.5444 7.9329 7.9329 8.3767 8.3767 8.7581 8.7581 9.0704 9.0704 9.1930 9.1930 9.8796 9.8796 10.0489 10.0489 10.9008 10.9008 11.1086 11.1086 11.7438 11.7438 11.9909 11.9909 12.2221 12.2221 12.7974 12.7974 12.9788 12.9788 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 0.0000 0.0000 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 = 0.2000-0.0544 0.7700 ( 5485 PWs) bands (ev): -16.7151 -16.7151 -16.7059 -16.7059 -3.6332 -3.6332 -3.5784 -3.5784 -2.2598 -2.2598 -2.0676 -2.0676 -1.6292 -1.6292 -1.5147 -1.5147 -0.7706 -0.7706 -0.5060 -0.5060 -0.0270 -0.0270 0.6632 0.6632 4.9341 4.9341 5.1283 5.1283 5.4645 5.4645 5.6042 5.6042 5.8453 5.8453 6.0453 6.0453 6.3151 6.3151 6.8948 6.8948 7.0944 7.0944 7.2561 7.2561 7.6165 7.6165 7.6665 7.6665 8.5687 8.5687 8.9111 8.9111 8.9980 8.9980 9.4895 9.4895 10.6267 10.6267 10.8224 10.8224 11.2694 11.2694 11.3216 11.3216 11.8724 11.8724 12.5528 12.5528 13.1666 13.1666 13.6026 13.6026 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 0.9817 0.9817 0.0000 0.0000 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 0.6803-0.0000 ( 5493 PWs) bands (ev): -16.7246 -16.7246 -16.6972 -16.6972 -3.6712 -3.6712 -3.6142 -3.6142 -2.3802 -2.3802 -2.1499 -2.1499 -1.6149 -1.6149 -1.4777 -1.4777 -0.8318 -0.8318 -0.6275 -0.6275 -0.2143 -0.2143 1.7556 1.7556 4.9934 4.9934 5.1932 5.1932 5.4856 5.4856 5.6553 5.6553 5.9922 5.9922 6.3183 6.3183 6.5644 6.5644 6.6618 6.6618 6.9859 6.9859 7.2709 7.2709 7.4080 7.4080 7.6763 7.6763 7.8041 7.8041 8.6292 8.6292 9.4968 9.4968 9.6483 9.6483 9.8607 9.8607 10.2931 10.2931 10.5423 10.5423 11.2742 11.2742 11.7666 11.7666 12.9310 12.9310 13.5559 13.5559 13.7518 13.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6803 0.3850 ( 5498 PWs) bands (ev): -16.7180 -16.7180 -16.6959 -16.6959 -3.6396 -3.6396 -3.5990 -3.5990 -2.2841 -2.2841 -2.0651 -2.0651 -1.6880 -1.6880 -1.4884 -1.4884 -0.8080 -0.8080 -0.5317 -0.5317 -0.2309 -0.2309 1.2419 1.2419 4.4371 4.4371 4.9458 4.9458 5.5357 5.5357 5.8064 5.8064 6.0088 6.0088 6.2668 6.2668 6.5410 6.5410 6.8619 6.8619 7.1071 7.1071 7.3729 7.3729 7.5001 7.5001 7.7641 7.7641 8.1765 8.1765 8.6389 8.6389 9.0710 9.0710 9.3709 9.3709 9.6593 9.6593 10.0545 10.0545 10.4470 10.4470 11.8112 11.8112 12.3953 12.3953 13.1153 13.1153 13.9311 13.9311 14.1187 14.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6803 0.7700 ( 5515 PWs) bands (ev): -16.7048 -16.7048 -16.6963 -16.6963 -3.6019 -3.6019 -3.5858 -3.5858 -2.0486 -2.0486 -1.9230 -1.9230 -1.7125 -1.7125 -1.5918 -1.5918 -0.6267 -0.6267 -0.4606 -0.4606 -0.1835 -0.1835 0.3313 0.3313 3.9701 3.9701 4.2078 4.2078 5.8206 5.8206 5.9480 5.9480 6.0591 6.0591 6.1859 6.1859 6.8462 6.8462 6.9641 6.9641 7.3519 7.3519 7.4415 7.4415 7.6553 7.6553 7.8271 7.8271 8.2390 8.2390 8.4363 8.4363 8.6517 8.6517 8.9339 8.9339 9.1867 9.1867 9.3976 9.3976 11.7422 11.7422 12.4794 12.4794 13.1522 13.1522 13.8581 13.8581 14.3253 14.3253 14.9793 14.9795 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 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 1.0749-0.0000 ( 5503 PWs) bands (ev): -16.7241 -16.7241 -16.6977 -16.6977 -3.6814 -3.6814 -3.5999 -3.5999 -2.4213 -2.4213 -2.1094 -2.1094 -1.5880 -1.5880 -1.4921 -1.4921 -0.8806 -0.8806 -0.6693 -0.6693 -0.1246 -0.1246 1.7690 1.7690 4.9908 4.9908 5.1669 5.1669 5.4696 5.4696 5.6406 5.6406 5.9173 5.9173 6.3805 6.3805 6.5118 6.5118 6.6104 6.6104 7.0463 7.0463 7.2116 7.2116 7.4634 7.4634 7.7039 7.7039 7.7365 7.7365 8.7085 8.7085 9.3595 9.3595 9.6540 9.6540 9.9873 9.9873 10.4339 10.4339 10.8714 10.8714 11.4449 11.4449 11.7185 11.7185 12.8608 12.8608 13.2591 13.2591 13.3350 13.3350 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 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 1.0749 0.3850 ( 5501 PWs) bands (ev): -16.7177 -16.7177 -16.6962 -16.6962 -3.6467 -3.6467 -3.5909 -3.5909 -2.3081 -2.3081 -2.0524 -2.0524 -1.6496 -1.6496 -1.5124 -1.5124 -0.8053 -0.8053 -0.6055 -0.6055 -0.1496 -0.1496 1.2517 1.2517 4.3774 4.3774 4.9707 4.9707 5.5207 5.5207 5.7991 5.7991 5.9808 5.9808 6.2393 6.2393 6.5365 6.5365 6.8140 6.8140 7.1751 7.1751 7.3643 7.3643 7.5073 7.5073 7.7645 7.7645 8.1857 8.1857 8.6701 8.6701 8.9807 8.9807 9.4755 9.4755 9.8044 9.8044 10.1188 10.1188 10.4440 10.4440 11.8621 11.8621 12.6309 12.6309 12.9510 12.9510 13.3295 13.3295 13.9290 13.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0749 0.7700 ( 5525 PWs) bands (ev): -16.7046 -16.7046 -16.6964 -16.6964 -3.6044 -3.6044 -3.5857 -3.5857 -2.0519 -2.0519 -1.9434 -1.9434 -1.6862 -1.6862 -1.5957 -1.5957 -0.6022 -0.6022 -0.4965 -0.4965 -0.1521 -0.1521 0.3387 0.3387 3.8877 3.8877 4.1897 4.1897 5.8265 5.8265 5.9319 5.9319 6.0775 6.0775 6.1967 6.1967 6.8892 6.8892 6.9869 6.9869 7.3564 7.3564 7.4518 7.4518 7.6794 7.6794 7.8265 7.8265 8.2595 8.2595 8.4428 8.4428 8.6245 8.6245 8.8736 8.8736 9.2358 9.2358 9.4173 9.4173 11.7114 11.7114 12.6157 12.6157 13.1560 13.1560 13.7855 13.7855 14.2468 14.2468 14.8350 14.8350 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 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 1.4694-0.0000 ( 5483 PWs) bands (ev): -16.7309 -16.7309 -16.7048 -16.7048 -3.6218 -3.6218 -3.5879 -3.5879 -2.5403 -2.5403 -2.1517 -2.1517 -1.5407 -1.5407 -1.4516 -1.4516 -0.8044 -0.8044 -0.6618 -0.6618 -0.0793 -0.0793 1.6501 1.6501 4.5899 4.5899 4.8619 4.8619 5.3333 5.3333 5.5448 5.5448 6.1258 6.1258 6.3737 6.3737 6.6007 6.6007 6.8129 6.8129 7.2178 7.2178 7.4369 7.4369 7.6605 7.6605 7.7508 7.7508 8.8328 8.8328 9.0921 9.0921 9.2002 9.2002 9.3716 9.3716 10.0226 10.0226 11.2900 11.2900 11.5648 11.5648 11.6875 11.6875 12.0757 12.0757 12.5554 12.5554 12.8870 12.8870 12.9641 12.9641 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 0.0000 0.0000 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 1.4694 0.3850 ( 5492 PWs) bands (ev): -16.7242 -16.7242 -16.7030 -16.7030 -3.6203 -3.6203 -3.5800 -3.5800 -2.4213 -2.4213 -2.1050 -2.1050 -1.5985 -1.5985 -1.4982 -1.4982 -0.8154 -0.8154 -0.5070 -0.5070 -0.1531 -0.1531 1.3123 1.3123 4.2873 4.2873 5.1590 5.1590 5.4056 5.4056 5.5971 5.5971 5.7695 5.7695 6.3080 6.3080 6.4450 6.4450 6.9806 6.9806 7.2265 7.2265 7.2928 7.2928 7.8167 7.8167 8.0628 8.0628 8.5828 8.5828 8.8431 8.8431 9.2912 9.2912 9.7245 9.7245 10.2929 10.2929 10.5100 10.5100 10.7683 10.7683 10.9013 10.9013 12.7482 12.7482 12.7760 12.7760 13.1977 13.1977 13.2465 13.2465 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.4694 0.7700 ( 5510 PWs) bands (ev): -16.7108 -16.7108 -16.7026 -16.7026 -3.6169 -3.6169 -3.5937 -3.5937 -2.1719 -2.1719 -2.0461 -2.0461 -1.6092 -1.6092 -1.5495 -1.5495 -0.7511 -0.7511 -0.4760 -0.4760 -0.0828 -0.0828 0.5612 0.5612 4.3326 4.3326 4.8314 4.8314 5.5115 5.5115 5.7237 5.7237 5.8891 5.8891 6.1003 6.1003 6.6474 6.6474 7.0338 7.0338 7.1943 7.1943 7.3671 7.3671 7.6921 7.6921 7.7952 7.7952 8.2950 8.2950 8.6021 8.6021 8.9717 8.9717 9.4003 9.4003 9.6733 9.6733 10.0793 10.0793 11.6456 11.6456 12.0400 12.0400 12.6576 12.6576 12.8481 12.8481 13.8245 13.8245 14.0931 14.0931 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 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 = 0.4000-0.1089 0.0000 ( 5489 PWs) bands (ev): -16.7356 -16.7356 -16.7088 -16.7088 -3.6558 -3.6558 -3.5394 -3.5394 -2.5781 -2.5781 -2.1220 -2.1220 -1.4082 -1.4082 -1.4018 -1.4018 -1.0026 -1.0026 -0.6897 -0.6897 0.0098 0.0098 1.5623 1.5623 4.6339 4.6339 4.8557 4.8557 5.0650 5.0650 5.4960 5.4960 6.0616 6.0616 6.5108 6.5108 6.7951 6.7951 6.8282 6.8282 7.1574 7.1574 7.3417 7.3417 7.6712 7.6712 8.2584 8.2584 8.6885 8.6885 9.1192 9.1192 9.5291 9.5291 9.5937 9.5937 10.7559 10.7559 10.9704 10.9704 11.7396 11.7396 11.8584 11.8584 12.1764 12.1764 12.5706 12.5706 12.7755 12.7755 13.2884 13.2884 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1089 0.3850 ( 5491 PWs) bands (ev): -16.7286 -16.7286 -16.7069 -16.7069 -3.6445 -3.6445 -3.5537 -3.5537 -2.4867 -2.4867 -2.0887 -2.0887 -1.5029 -1.5029 -1.4390 -1.4390 -0.9046 -0.9046 -0.6196 -0.6196 -0.0713 -0.0713 1.3358 1.3358 4.5879 4.5879 4.8566 4.8566 5.3786 5.3786 5.4817 5.4817 5.9247 5.9247 6.2175 6.2175 6.4011 6.4011 7.0453 7.0453 7.0758 7.0758 7.4465 7.4465 7.9526 7.9526 8.2623 8.2623 8.5422 8.5422 9.3691 9.3691 9.5015 9.5015 9.9720 9.9720 10.1293 10.1293 10.3398 10.3398 10.6811 10.6811 12.0268 12.0268 12.1243 12.1243 12.4333 12.4333 13.0936 13.0936 13.2844 13.2844 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 0.4961 0.4961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1089 0.7700 ( 5482 PWs) bands (ev): -16.7147 -16.7147 -16.7063 -16.7063 -3.6349 -3.6349 -3.6005 -3.6005 -2.2474 -2.2474 -2.0872 -2.0872 -1.5239 -1.5239 -1.4514 -1.4514 -0.8494 -0.8494 -0.6485 -0.6485 0.0414 0.0414 0.6929 0.6929 4.9611 4.9611 5.1191 5.1191 5.3950 5.3950 5.4998 5.4998 5.7564 5.7564 6.0601 6.0601 6.4574 6.4574 6.9384 6.9384 7.1638 7.1638 7.3015 7.3015 7.6106 7.6106 7.7526 7.7526 8.4636 8.4636 8.6867 8.6867 9.1251 9.1251 9.4358 9.4358 10.3050 10.3050 10.7256 10.7256 11.2797 11.2797 11.4563 11.4563 12.1303 12.1303 12.8317 12.8317 13.4439 13.4439 13.6298 13.6298 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 0.0362 0.0362 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 0.2857-0.0000 ( 5501 PWs) bands (ev): -16.7317 -16.7317 -16.7041 -16.7041 -3.6645 -3.6645 -3.5456 -3.5456 -2.5247 -2.5247 -2.1564 -2.1564 -1.5172 -1.5172 -1.4561 -1.4561 -0.9166 -0.9166 -0.5756 -0.5756 -0.0861 -0.0861 1.6238 1.6238 4.6183 4.6183 4.8553 4.8553 5.3554 5.3554 5.5522 5.5522 6.1592 6.1592 6.3898 6.3898 6.6499 6.6499 6.7882 6.7882 7.2142 7.2142 7.4482 7.4482 7.6412 7.6412 7.8045 7.8045 8.7023 8.7023 8.9717 8.9717 9.2954 9.2954 9.5675 9.5675 9.9949 9.9949 10.8746 10.8746 11.3220 11.3220 11.5596 11.5596 11.9536 11.9536 12.6775 12.6775 13.0755 13.0755 13.1606 13.1606 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 0.0000 0.0000 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 0.2857 0.3850 ( 5511 PWs) bands (ev): -16.7248 -16.7248 -16.7024 -16.7024 -3.6427 -3.6427 -3.5542 -3.5542 -2.4159 -2.4159 -2.1048 -2.1048 -1.6053 -1.6053 -1.4901 -1.4901 -0.8514 -0.8514 -0.4846 -0.4846 -0.1561 -0.1561 1.2991 1.2991 4.3026 4.3026 5.1506 5.1506 5.4410 5.4410 5.6288 5.6288 5.8172 5.8172 6.2708 6.2708 6.4300 6.4300 6.9761 6.9761 7.1569 7.1569 7.3624 7.3624 7.7946 7.7946 8.1497 8.1497 8.6238 8.6238 8.7847 8.7847 9.2723 9.2723 9.6698 9.6698 10.1312 10.1312 10.5712 10.5712 10.6884 10.6884 11.0138 11.0138 12.2687 12.2687 12.9892 12.9892 13.2242 13.2242 13.6251 13.6251 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 0.9997 0.9997 0.3665 0.3665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2857 0.7700 ( 5501 PWs) bands (ev): -16.7110 -16.7110 -16.7024 -16.7024 -3.6165 -3.6165 -3.5856 -3.5856 -2.1674 -2.1674 -2.0355 -2.0355 -1.6565 -1.6565 -1.5628 -1.5628 -0.7175 -0.7175 -0.4514 -0.4514 -0.1063 -0.1063 0.5480 0.5480 4.3702 4.3702 4.8846 4.8846 5.5037 5.5037 5.7657 5.7657 5.9097 5.9097 6.0805 6.0805 6.5548 6.5548 6.9808 6.9808 7.1959 7.1959 7.3336 7.3336 7.6535 7.6535 7.7984 7.7984 8.3409 8.3409 8.7306 8.7306 9.0138 9.0138 9.3544 9.3544 9.6670 9.6670 10.0190 10.0190 11.6941 11.6941 11.9579 11.9579 12.5505 12.5505 12.7830 12.7830 13.7588 13.7588 14.0398 14.0398 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 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 10.6809 ev ! total energy = -338.25000040 Ry Harris-Foulkes estimate = -338.25000040 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.23700552 Ry hartree contribution = 42.26882833 Ry xc contribution = -134.40241942 Ry ewald contribution = -242.87925744 Ry smearing contrib. (-TS) = -0.00014636 Ry convergence has been achieved in 12 iterations Writing output data file BaAs2Pt.save init_run : 3.28s CPU 3.46s WALL ( 1 calls) electrons : 114.58s CPU 118.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.60s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 95.59s CPU 96.96s WALL ( 12 calls) sum_band : 16.67s CPU 17.83s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.21s CPU 0.21s WALL ( 13 calls) newd : 2.02s CPU 3.16s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 975 calls) cegterg : 92.02s CPU 93.21s WALL ( 468 calls) Called by sum_band: sum_band:bec : 2.33s CPU 2.35s WALL ( 468 calls) addusdens : 1.28s CPU 2.28s WALL ( 12 calls) Called by *egterg: h_psi : 59.80s CPU 60.71s WALL ( 2108 calls) s_psi : 3.84s CPU 3.89s WALL ( 2108 calls) g_psi : 0.12s CPU 0.12s WALL ( 1601 calls) cdiaghg : 21.33s CPU 21.56s WALL ( 2069 calls) cegterg:over : 3.55s CPU 3.40s WALL ( 1601 calls) cegterg:upda : 2.54s CPU 2.63s WALL ( 1601 calls) cegterg:last : 0.86s CPU 0.89s WALL ( 478 calls) cdiaghg:chol : 1.24s CPU 1.27s WALL ( 2069 calls) cdiaghg:inve : 0.85s CPU 0.87s WALL ( 2069 calls) cdiaghg:para : 1.51s CPU 1.54s WALL ( 4138 calls) Called by h_psi: h_psi:vloc : 51.45s CPU 52.26s WALL ( 2108 calls) h_psi:vnl : 8.18s CPU 8.25s WALL ( 2108 calls) add_vuspsi : 4.11s CPU 4.31s WALL ( 2108 calls) General routines calbec : 5.44s CPU 5.27s WALL ( 2576 calls) fft : 0.35s CPU 0.39s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 52.60s CPU 52.93s WALL ( 464112 calls) interpolate : 0.12s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 16.13s CPU 15.94s WALL ( 464599 calls) PWSCF : 2m 2.98s CPU 2m 8.35s WALL This run was terminated on: 19:35:37 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=