Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:30 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 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 31 25 7 1231 899 145 Max 32 26 8 1236 914 150 Sum 1143 931 279 44401 32647 5335 bravais-lattice index = 14 lattice parameter (alat) = 5.5148 a.u. unit-cell volume = 592.9427 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 5.514787 celldm(2)= 1.748004 celldm(3)= 2.022479 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 1.748004 0.000000 ) a(3) = ( 0.000000 0.000000 2.022479 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.572081 -0.000000 ) b(3) = ( 0.000000 0.000000 0.494443 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Os 16.00 190.23000 Os( 1.00) P 5.00 30.97380 P( 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 ) ( -0.8740020 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0112394 ) 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 ) ( -0.8740020 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0112394 ) 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 ) ( -0.8740020 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0112394 ) 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 ) ( -0.8740020 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0112394 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1236107), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2472214), wk = 0.0062500 k( 4) = ( 0.0000000 0.1144162 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1144162 0.1236107), wk = 0.0250000 k( 6) = ( 0.0000000 0.1144162 -0.2472214), wk = 0.0125000 k( 7) = ( 0.0000000 0.2288324 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2288324 0.1236107), wk = 0.0250000 k( 9) = ( 0.0000000 0.2288324 -0.2472214), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1236107), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2472214), wk = 0.0125000 k( 13) = ( 0.1250000 0.1144162 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1144162 0.1236107), wk = 0.0500000 k( 15) = ( 0.1250000 0.1144162 -0.2472214), wk = 0.0250000 k( 16) = ( 0.1250000 0.2288324 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2288324 0.1236107), wk = 0.0500000 k( 18) = ( 0.1250000 0.2288324 -0.2472214), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1236107), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2472214), wk = 0.0125000 k( 22) = ( 0.2500000 0.1144162 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1144162 0.1236107), wk = 0.0500000 k( 24) = ( 0.2500000 0.1144162 -0.2472214), wk = 0.0250000 k( 25) = ( 0.2500000 0.2288324 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2288324 0.1236107), wk = 0.0500000 k( 27) = ( 0.2500000 0.2288324 -0.2472214), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1236107), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2472214), wk = 0.0125000 k( 31) = ( 0.3750000 0.1144162 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1144162 0.1236107), wk = 0.0500000 k( 33) = ( 0.3750000 0.1144162 -0.2472214), wk = 0.0250000 k( 34) = ( 0.3750000 0.2288324 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2288324 0.1236107), wk = 0.0500000 k( 36) = ( 0.3750000 0.2288324 -0.2472214), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1236107), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2472214), wk = 0.0062500 k( 40) = ( -0.5000000 0.1144162 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1144162 0.1236107), wk = 0.0250000 k( 42) = ( -0.5000000 0.1144162 -0.2472214), wk = 0.0125000 k( 43) = ( -0.5000000 0.2288324 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2288324 0.1236107), wk = 0.0250000 k( 45) = ( -0.5000000 0.2288324 -0.2472214), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 44401 G-vectors FFT dimensions: ( 30, 54, 60) Smooth grid: 32647 G-vectors FFT dimensions: ( 27, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 242, 62) NL pseudopotentials 0.38 Mb ( 121, 204) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1234) G-vector shells 0.00 Mb ( 621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 242, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99886, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 29.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.9 total cpu time spent up to now is 20.2 secs total energy = -456.04148744 Ry Harris-Foulkes estimate = -456.09041029 Ry estimated scf accuracy < 0.13776113 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.3 total cpu time spent up to now is 25.5 secs total energy = -456.03921608 Ry Harris-Foulkes estimate = -456.06138200 Ry estimated scf accuracy < 0.03402678 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-05, avg # of iterations = 3.7 total cpu time spent up to now is 32.7 secs total energy = -456.04203319 Ry Harris-Foulkes estimate = -456.06980624 Ry estimated scf accuracy < 0.07520426 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-05, avg # of iterations = 2.6 total cpu time spent up to now is 38.5 secs total energy = -456.05491159 Ry Harris-Foulkes estimate = -456.05506653 Ry estimated scf accuracy < 0.00047355 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.11E-07, avg # of iterations = 5.1 total cpu time spent up to now is 46.2 secs total energy = -456.05505575 Ry Harris-Foulkes estimate = -456.05505989 Ry estimated scf accuracy < 0.00001437 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 52.2 secs total energy = -456.05505938 Ry Harris-Foulkes estimate = -456.05505936 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 3.1 total cpu time spent up to now is 59.1 secs total energy = -456.05505947 Ry Harris-Foulkes estimate = -456.05505947 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 2.8 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4117 PWs) bands (ev): -70.7092 -70.7092 -70.7090 -70.7090 -39.1236 -39.1236 -39.1215 -39.1215 -27.0639 -27.0639 -27.0594 -27.0594 -26.8985 -26.8985 -26.8909 -26.8909 0.2666 0.2666 2.3663 2.3663 4.7583 4.7583 5.4263 5.4263 7.3496 7.3496 8.3388 8.3388 8.9860 8.9860 10.2099 10.2099 10.6821 10.6821 11.3923 11.3923 11.6349 11.6349 12.0564 12.0564 12.5054 12.5054 12.6682 12.6682 13.4395 13.4395 14.1238 14.1238 14.3508 14.3508 14.7518 14.7518 15.7595 15.7595 17.3593 17.3593 18.3911 18.3911 19.1866 19.1866 19.2088 19.2088 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 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 0.1236 ( 4090 PWs) bands (ev): -70.7092 -70.7092 -70.7090 -70.7090 -39.1233 -39.1233 -39.1218 -39.1218 -27.0632 -27.0632 -27.0600 -27.0600 -26.8974 -26.8974 -26.8920 -26.8920 0.5178 0.5178 2.0078 2.0078 4.7119 4.7119 5.2874 5.2874 7.4670 7.4670 8.6993 8.6993 9.0407 9.0407 9.4355 9.4355 10.4623 10.4623 11.9309 11.9309 11.9386 11.9386 12.5149 12.5149 12.6089 12.6089 12.8416 12.8416 13.4888 13.4888 14.0359 14.0359 14.2221 14.2221 14.4304 14.4304 16.3912 16.3912 17.4742 17.4742 18.1733 18.1733 18.6730 18.6730 18.9045 18.9045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2472 ( 4094 PWs) bands (ev): -70.7091 -70.7091 -70.7091 -70.7091 -39.1225 -39.1225 -39.1225 -39.1225 -27.0615 -27.0615 -27.0615 -27.0615 -26.8948 -26.8948 -26.8948 -26.8948 1.1987 1.1987 1.1987 1.1987 4.9562 4.9562 4.9562 4.9562 7.8523 7.8523 7.8523 7.8523 9.4687 9.4687 9.4687 9.4687 11.2240 11.2240 11.2240 11.2240 12.2971 12.2971 12.2971 12.2971 12.8716 12.8716 12.8716 12.8716 13.9777 13.9777 13.9777 13.9777 14.2308 14.2308 14.2308 14.2308 17.2552 17.2552 17.2552 17.2552 18.1372 18.1372 18.1372 18.1372 18.6130 18.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1144-0.0000 ( 4111 PWs) bands (ev): -70.7092 -70.7092 -70.7090 -70.7090 -39.1234 -39.1234 -39.1217 -39.1217 -27.0636 -27.0636 -27.0598 -27.0598 -26.8978 -26.8978 -26.8916 -26.8916 0.4988 0.4988 2.4131 2.4131 4.4219 4.4219 4.7114 4.7114 8.1018 8.1018 8.4212 8.4212 8.5631 8.5631 10.1370 10.1370 11.1086 11.1086 11.2730 11.2730 11.9385 11.9385 12.2581 12.2581 12.4945 12.4945 12.7506 12.7506 13.5223 13.5223 14.0064 14.0064 14.2459 14.2459 14.6242 14.6242 16.3689 16.3689 17.7927 17.7927 18.4446 18.4446 18.9080 18.9080 18.9955 18.9955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1144 0.1236 ( 4098 PWs) bands (ev): -70.7091 -70.7091 -70.7090 -70.7090 -39.1231 -39.1231 -39.1220 -39.1220 -27.0630 -27.0630 -27.0604 -27.0604 -26.8969 -26.8969 -26.8926 -26.8926 0.7455 0.7455 2.1504 2.1504 4.1574 4.1574 4.7180 4.7180 8.0781 8.0781 8.3768 8.3768 8.9023 8.9023 10.0915 10.0915 10.7732 10.7732 11.8139 11.8139 12.0234 12.0234 12.3779 12.3779 12.5107 12.5107 12.8810 12.8810 13.5346 13.5346 13.9932 13.9932 14.1860 14.1860 14.5345 14.5345 16.7267 16.7267 17.8577 17.8577 18.1867 18.1867 18.3312 18.3312 19.4071 19.4071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1144-0.2472 ( 4088 PWs) bands (ev): -70.7091 -70.7091 -70.7091 -70.7091 -39.1226 -39.1226 -39.1226 -39.1226 -27.0617 -27.0617 -27.0617 -27.0617 -26.8948 -26.8948 -26.8948 -26.8948 1.4087 1.4087 1.4087 1.4087 4.3540 4.3540 4.3540 4.3540 8.0776 8.0776 8.0776 8.0776 9.7581 9.7581 9.7581 9.7581 11.2527 11.2527 11.2527 11.2527 12.3008 12.3008 12.3008 12.3008 12.8872 12.8872 12.8872 12.8872 13.7455 13.7455 13.7455 13.7455 14.2824 14.2824 14.2824 14.2824 17.4898 17.4898 17.4898 17.4898 18.1821 18.1821 18.1821 18.1821 19.3015 19.3015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2288-0.0000 ( 4088 PWs) bands (ev): -70.7091 -70.7091 -70.7090 -70.7090 -39.1229 -39.1229 -39.1222 -39.1222 -27.0625 -27.0625 -27.0611 -27.0611 -26.8960 -26.8960 -26.8936 -26.8936 1.1593 1.1593 2.0457 2.0457 3.9021 3.9021 4.2920 4.2920 7.7831 7.7831 7.8207 7.8207 10.0863 10.0863 10.3994 10.3994 11.0232 11.0232 11.1316 11.1316 12.1589 12.1589 12.2736 12.2736 12.7485 12.7485 13.2492 13.2492 13.4012 13.4012 13.7772 13.7772 14.2292 14.2292 14.3948 14.3948 17.6865 17.6865 18.2980 18.2980 18.8653 18.8653 18.9275 18.9275 19.3375 19.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2288 0.1236 ( 4102 PWs) bands (ev): -70.7091 -70.7091 -70.7091 -70.7091 -39.1228 -39.1228 -39.1224 -39.1224 -27.0624 -27.0624 -27.0614 -27.0614 -26.8956 -26.8956 -26.8939 -26.8939 1.3880 1.3880 2.1614 2.1614 3.4528 3.4528 3.9639 3.9639 7.9345 7.9345 8.1499 8.1499 9.9548 9.9548 10.7347 10.7347 11.0109 11.0109 11.2373 11.2373 12.1891 12.1891 12.2362 12.2362 12.6687 12.6687 13.1777 13.1777 13.3508 13.3508 13.7114 13.7114 14.3014 14.3014 14.4826 14.4826 17.7183 17.7183 18.1945 18.1945 18.4741 18.4741 18.7542 18.7542 19.3367 19.3367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2288-0.2472 ( 4096 PWs) bands (ev): -70.7091 -70.7091 -70.7091 -70.7091 -39.1226 -39.1226 -39.1226 -39.1226 -27.0619 -27.0619 -27.0619 -27.0619 -26.8947 -26.8947 -26.8947 -26.8947 1.9519 1.9519 1.9519 1.9519 3.3439 3.3439 3.3439 3.3439 8.1910 8.1910 8.1910 8.1910 10.5548 10.5548 10.5548 10.5548 11.1673 11.1673 11.1673 11.1673 12.1846 12.1846 12.1846 12.1846 12.5389 12.5389 12.5389 12.5389 13.8239 13.8239 13.8239 13.8239 14.4632 14.4632 14.4632 14.4632 17.9854 17.9854 17.9854 17.9854 18.1336 18.1336 18.1336 18.1336 19.8193 19.8193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4099 PWs) bands (ev): -70.7073 -70.7073 -70.7072 -70.7072 -39.1295 -39.1295 -39.1276 -39.1276 -27.0807 -27.0807 -27.0776 -27.0776 -26.9095 -26.9095 -26.9010 -26.9010 0.5282 0.5282 2.5828 2.5828 4.8705 4.8705 5.4701 5.4701 7.7207 7.7207 8.5782 8.5782 9.3603 9.3603 10.1320 10.1320 10.3513 10.3513 11.0821 11.0821 11.3051 11.3051 12.0999 12.0999 12.7183 12.7183 12.9390 12.9390 13.2687 13.2687 13.7152 13.7152 13.8402 13.8402 14.4077 14.4077 15.4774 15.4774 16.4404 16.4404 18.5246 18.5246 19.0940 19.0940 19.6709 19.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1236 ( 4089 PWs) bands (ev): -70.7073 -70.7073 -70.7072 -70.7072 -39.1293 -39.1293 -39.1279 -39.1279 -27.0803 -27.0803 -27.0779 -27.0779 -26.9084 -26.9084 -26.9023 -26.9023 0.7770 0.7770 2.2402 2.2402 4.8214 4.8214 5.3459 5.3459 7.7755 7.7755 9.0178 9.0178 9.3071 9.3071 9.5669 9.5669 10.0768 10.0768 11.4859 11.4859 11.7631 11.7631 12.1133 12.1133 12.8536 12.8536 13.0159 13.0159 13.3541 13.3541 13.5019 13.5019 13.8673 13.8673 14.6348 14.6348 15.8738 15.8738 16.6148 16.6148 18.1783 18.1783 18.7137 18.7137 19.2577 19.2577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2472 ( 4088 PWs) bands (ev): -70.7072 -70.7072 -70.7072 -70.7072 -39.1286 -39.1286 -39.1286 -39.1286 -27.0797 -27.0797 -27.0784 -27.0784 -26.9061 -26.9061 -26.9046 -26.9046 1.4493 1.4493 1.4495 1.4495 5.0382 5.0382 5.0509 5.0509 8.0888 8.0888 8.1225 8.1225 9.6384 9.6384 9.6587 9.6587 10.8218 10.8218 11.0006 11.0006 12.2230 12.2230 12.3725 12.3725 12.6079 12.6079 12.8426 12.8426 13.1988 13.1988 13.3140 13.3140 14.4385 14.4385 14.6623 14.6623 16.5390 16.5390 16.6454 16.6454 18.2866 18.2866 18.3084 18.3084 18.9370 18.9370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1144-0.0000 ( 4094 PWs) bands (ev): -70.7073 -70.7073 -70.7072 -70.7072 -39.1294 -39.1294 -39.1278 -39.1278 -27.0805 -27.0805 -27.0779 -27.0779 -26.9088 -26.9088 -26.9019 -26.9019 0.7501 0.7501 2.5942 2.5942 4.6221 4.6221 4.8589 4.8589 8.2750 8.2750 8.6794 8.6794 8.8197 8.8197 10.1483 10.1483 10.9517 10.9517 11.0566 11.0566 11.6330 11.6330 11.9257 11.9257 12.5542 12.5542 12.9809 12.9809 13.4049 13.4049 13.6333 13.6333 14.0633 14.0633 14.2472 14.2472 15.9050 15.9050 16.8889 16.8889 18.3410 18.3410 19.0965 19.0965 19.3763 19.3763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1144 0.1236 ( 4088 PWs) bands (ev): -70.7073 -70.7073 -70.7072 -70.7072 -39.1291 -39.1291 -39.1280 -39.1280 -27.0802 -27.0802 -27.0782 -27.0782 -26.9078 -26.9078 -26.9029 -26.9029 0.9940 0.9940 2.3565 2.3565 4.3342 4.3342 4.8644 4.8644 8.2674 8.2674 8.6698 8.6698 9.0947 9.0947 10.1579 10.1579 10.5296 10.5296 11.3983 11.3983 11.7593 11.7593 12.1475 12.1475 12.6288 12.6288 13.0049 13.0049 13.2943 13.2943 13.5687 13.5687 14.1560 14.1560 14.5345 14.5345 16.0624 16.0624 16.9376 16.9376 18.2897 18.2897 18.5202 18.5202 19.4290 19.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1144-0.2472 ( 4088 PWs) bands (ev): -70.7072 -70.7072 -70.7072 -70.7072 -39.1286 -39.1286 -39.1286 -39.1286 -27.0797 -27.0797 -27.0787 -27.0787 -26.9060 -26.9060 -26.9047 -26.9047 1.6456 1.6456 1.6461 1.6461 4.5012 4.5012 4.5107 4.5107 8.2985 8.2985 8.3210 8.3210 9.8902 9.8902 9.9135 9.9135 10.7810 10.7810 10.9925 10.9925 12.0265 12.0265 12.2150 12.2150 12.9254 12.9254 13.0760 13.0760 13.2824 13.2824 13.3289 13.3289 14.2698 14.2698 14.4681 14.4681 16.7135 16.7135 16.7615 16.7615 18.2334 18.2334 18.2897 18.2897 19.3727 19.3728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2288-0.0000 ( 4101 PWs) bands (ev): -70.7073 -70.7073 -70.7072 -70.7072 -39.1289 -39.1289 -39.1283 -39.1283 -27.0801 -27.0801 -27.0786 -27.0786 -26.9070 -26.9070 -26.9038 -26.9038 1.3766 1.3766 2.2043 2.2043 4.1818 4.1818 4.4961 4.4961 7.9876 7.9876 8.0870 8.0870 10.1349 10.1349 10.4541 10.4541 10.8314 10.8314 11.0758 11.0758 11.7173 11.7173 12.0690 12.0690 12.5721 12.5721 13.2541 13.2541 13.4462 13.4462 13.6210 13.6210 14.0178 14.0178 14.1415 14.1415 16.8295 16.8295 17.7162 17.7162 18.0960 18.0960 18.3760 18.3760 19.2015 19.2015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2288 0.1236 ( 4092 PWs) bands (ev): -70.7073 -70.7073 -70.7072 -70.7072 -39.1288 -39.1288 -39.1284 -39.1284 -27.0799 -27.0799 -27.0788 -27.0788 -26.9065 -26.9065 -26.9042 -26.9042 1.6001 1.6001 2.3134 2.3134 3.7354 3.7354 4.1822 4.1822 8.1708 8.1708 8.3986 8.3986 9.9413 9.9413 10.6366 10.6366 10.9652 10.9652 11.1267 11.1267 11.5441 11.5441 12.0833 12.0833 12.7063 12.7063 13.1621 13.1621 13.3179 13.3179 13.7653 13.7653 14.1714 14.1714 14.3173 14.3173 16.7474 16.7474 17.5735 17.5735 18.0710 18.0710 18.4696 18.4696 18.7335 18.7335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2288-0.2472 ( 4102 PWs) bands (ev): -70.7072 -70.7072 -70.7072 -70.7072 -39.1286 -39.1286 -39.1286 -39.1286 -27.0796 -27.0796 -27.0792 -27.0792 -26.9056 -26.9056 -26.9051 -26.9051 2.1353 2.1353 2.1363 2.1363 3.5926 3.5926 3.5966 3.5966 8.4366 8.4366 8.4416 8.4416 10.3618 10.3618 10.4388 10.4388 10.9358 10.9358 11.1770 11.1770 11.7456 11.7456 11.9305 11.9305 12.5822 12.5822 12.5931 12.5931 13.8428 13.8428 13.8477 13.8477 14.4528 14.4528 14.5058 14.5058 16.9883 16.9883 16.9995 16.9995 18.0627 18.0627 18.1395 18.1395 18.6589 18.6589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4097 PWs) bands (ev): -70.7029 -70.7029 -70.7027 -70.7027 -39.1440 -39.1440 -39.1425 -39.1425 -27.1375 -27.1375 -27.1352 -27.1352 -26.9189 -26.9189 -26.9107 -26.9107 1.2788 1.2788 3.1666 3.1666 5.1501 5.1501 5.5532 5.5532 8.6344 8.6344 9.2620 9.2620 9.4063 9.4063 9.8864 9.8864 10.0769 10.0769 10.7249 10.7249 10.8277 10.8277 11.4196 11.4196 12.1158 12.1158 12.9383 12.9383 13.3547 13.3547 13.4389 13.4389 13.6734 13.6734 13.8421 13.8421 15.5399 15.5399 15.7166 15.7166 18.1110 18.1110 18.6159 18.6159 19.1051 19.1051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1236 ( 4080 PWs) bands (ev): -70.7028 -70.7028 -70.7027 -70.7027 -39.1438 -39.1438 -39.1427 -39.1427 -27.1374 -27.1374 -27.1353 -27.1353 -26.9178 -26.9178 -26.9118 -26.9118 1.5198 1.5198 2.8861 2.8861 5.0704 5.0704 5.4585 5.4585 8.4555 8.4555 9.4204 9.4204 9.5475 9.5475 9.8576 9.8576 10.1904 10.1904 10.5117 10.5117 10.6161 10.6161 11.6668 11.6668 12.5124 12.5124 12.7719 12.7719 13.1482 13.1482 13.4686 13.4686 13.8059 13.8059 14.5317 14.5317 15.6542 15.6542 15.9117 15.9117 17.9844 17.9844 18.4287 18.4287 18.9070 18.9070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2472 ( 4090 PWs) bands (ev): -70.7028 -70.7028 -70.7028 -70.7028 -39.1433 -39.1433 -39.1432 -39.1432 -27.1372 -27.1372 -27.1355 -27.1355 -26.9159 -26.9159 -26.9138 -26.9138 2.1634 2.1634 2.1638 2.1638 5.2101 5.2101 5.2408 5.2408 8.5541 8.5541 8.5778 8.5778 9.9800 9.9800 10.0188 10.0188 10.1823 10.1823 10.3356 10.3356 11.5750 11.5750 11.6024 11.6024 12.5418 12.5418 12.5995 12.5995 13.0232 13.0232 13.0433 13.0433 14.3819 14.3819 14.5332 14.5332 16.0942 16.0942 16.2009 16.2009 18.3656 18.3656 18.4681 18.4681 18.6837 18.6838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1144-0.0000 ( 4075 PWs) bands (ev): -70.7028 -70.7028 -70.7027 -70.7027 -39.1438 -39.1438 -39.1427 -39.1427 -27.1374 -27.1374 -27.1354 -27.1354 -26.9182 -26.9182 -26.9114 -26.9114 1.4625 1.4625 3.0632 3.0632 5.0853 5.0853 5.2916 5.2916 8.6304 8.6304 9.0106 9.0106 9.4466 9.4466 10.0832 10.0832 10.1968 10.1968 10.9114 10.9114 11.1782 11.1782 11.5842 11.5842 12.0092 12.0092 12.8058 12.8058 13.0534 13.0534 13.2258 13.2258 13.5569 13.5569 13.7970 13.7970 15.9274 15.9274 16.3667 16.3667 17.8481 17.8481 18.5371 18.5371 19.0928 19.0928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1144 0.1236 ( 4091 PWs) bands (ev): -70.7028 -70.7028 -70.7028 -70.7028 -39.1437 -39.1437 -39.1428 -39.1428 -27.1372 -27.1372 -27.1355 -27.1355 -26.9174 -26.9174 -26.9124 -26.9124 1.6968 1.6968 2.9069 2.9069 4.7834 4.7834 5.2404 5.2404 8.6095 8.6095 9.1881 9.1881 9.3827 9.3827 9.9086 9.9086 10.4510 10.4510 10.7345 10.7345 11.0801 11.0801 11.7169 11.7169 12.3620 12.3620 12.6370 12.6370 12.9482 12.9482 13.5640 13.5640 13.7429 13.7429 14.3333 14.3333 15.7582 15.7582 16.2944 16.2944 18.1335 18.1335 18.3364 18.3364 18.5325 18.5325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1144-0.2472 ( 4090 PWs) bands (ev): -70.7028 -70.7028 -70.7028 -70.7028 -39.1433 -39.1433 -39.1432 -39.1432 -27.1371 -27.1371 -27.1357 -27.1357 -26.9157 -26.9157 -26.9140 -26.9140 2.3079 2.3079 2.3080 2.3080 4.8744 4.8744 4.8962 4.8962 8.7483 8.7483 8.7700 8.7700 9.6880 9.6880 9.6926 9.6926 10.6226 10.6226 10.7071 10.7071 11.5835 11.5835 11.5991 11.5991 12.4497 12.4497 12.5283 12.5283 13.2071 13.2071 13.2795 13.2795 14.2061 14.2061 14.3610 14.3610 16.2061 16.2061 16.2116 16.2116 18.0081 18.0081 18.0132 18.0132 18.7768 18.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2288-0.0000 ( 4076 PWs) bands (ev): -70.7028 -70.7028 -70.7028 -70.7028 -39.1435 -39.1435 -39.1430 -39.1430 -27.1371 -27.1371 -27.1358 -27.1358 -26.9166 -26.9166 -26.9132 -26.9132 1.9685 1.9685 2.6210 2.6210 4.9354 4.9354 5.0847 5.0847 8.5281 8.5281 8.6874 8.6874 9.6455 9.6455 10.0195 10.0195 10.7009 10.7009 10.9172 10.9172 11.6050 11.6050 11.7196 11.7196 12.1710 12.1710 12.6234 12.6234 12.8856 12.8856 13.1679 13.1679 13.3696 13.3696 13.7820 13.7820 16.3504 16.3504 16.6137 16.6137 18.0049 18.0049 18.1914 18.1914 19.0062 19.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2288 0.1236 ( 4086 PWs) bands (ev): -70.7028 -70.7028 -70.7028 -70.7028 -39.1434 -39.1434 -39.1431 -39.1431 -27.1370 -27.1370 -27.1360 -27.1360 -26.9162 -26.9162 -26.9137 -26.9137 2.1742 2.1742 2.7191 2.7191 4.5122 4.5122 4.8041 4.8041 8.7361 8.7361 8.8980 8.8980 9.4979 9.4979 9.7952 9.7952 10.7682 10.7682 10.9875 10.9875 11.5661 11.5661 11.9767 11.9767 12.2501 12.2501 12.4372 12.4372 13.0903 13.0903 13.3645 13.3645 13.7428 13.7428 13.9604 13.9604 16.0831 16.0831 16.4904 16.4904 17.7798 17.7798 18.2142 18.2142 18.7345 18.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2288-0.2472 ( 4100 PWs) bands (ev): -70.7028 -70.7028 -70.7028 -70.7028 -39.1433 -39.1433 -39.1433 -39.1433 -27.1368 -27.1368 -27.1362 -27.1362 -26.9153 -26.9153 -26.9146 -26.9146 2.6223 2.6223 2.6230 2.6230 4.3029 4.3029 4.3105 4.3105 9.0063 9.0063 9.0138 9.0138 9.4462 9.4462 9.4465 9.4465 11.1408 11.1408 11.1611 11.1611 11.4378 11.4378 11.5413 11.5413 12.4810 12.4810 12.5978 12.5978 13.3536 13.3536 13.3553 13.3553 14.2022 14.2022 14.2632 14.2632 15.9486 15.9486 15.9878 15.9878 17.9941 17.9941 18.0263 18.0263 18.6760 18.6765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4091 PWs) bands (ev): -70.6984 -70.6984 -70.6983 -70.6983 -39.1584 -39.1584 -39.1576 -39.1576 -27.2053 -27.2053 -27.2037 -27.2037 -26.9141 -26.9141 -26.9092 -26.9092 2.4024 2.4024 3.7983 3.7983 5.4259 5.4259 5.5906 5.5906 8.2269 8.2269 9.0422 9.0422 9.2548 9.2548 9.6943 9.6943 10.2050 10.2050 10.5828 10.5828 10.8655 10.8655 11.3805 11.3805 11.9450 11.9450 12.5155 12.5155 13.2407 13.2407 13.5090 13.5090 13.6858 13.6858 13.8609 13.8609 15.9495 15.9495 16.1324 16.1324 17.8445 17.8445 18.0189 18.0189 18.6701 18.6701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1236 ( 4090 PWs) bands (ev): -70.6984 -70.6984 -70.6983 -70.6983 -39.1583 -39.1583 -39.1578 -39.1578 -27.2053 -27.2053 -27.2038 -27.2038 -26.9135 -26.9135 -26.9098 -26.9098 2.6275 2.6275 3.7059 3.7059 5.2399 5.2399 5.4954 5.4954 8.0674 8.0674 8.8013 8.8013 9.1868 9.1868 9.7418 9.7418 10.0788 10.0788 10.7253 10.7253 11.0956 11.0956 11.7777 11.7777 12.3740 12.3740 12.7234 12.7234 12.8962 12.8962 13.2101 13.2101 13.6041 13.6041 14.1332 14.1332 16.1183 16.1183 16.2321 16.2321 17.7814 17.7814 18.2943 18.2943 18.6075 18.6075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2472 ( 4076 PWs) bands (ev): -70.6983 -70.6983 -70.6983 -70.6983 -39.1581 -39.1581 -39.1580 -39.1580 -27.2052 -27.2052 -27.2038 -27.2038 -26.9127 -26.9127 -26.9107 -26.9107 3.1983 3.1983 3.2044 3.2044 5.2625 5.2625 5.2904 5.2904 8.1444 8.1444 8.1976 8.1976 9.2489 9.2489 9.3514 9.3514 10.7977 10.7977 10.9287 10.9287 11.6886 11.6886 11.7909 11.7909 12.1455 12.1455 12.3606 12.3606 12.8897 12.8897 13.1143 13.1143 14.0046 14.0046 14.1231 14.1231 16.3810 16.3810 16.4594 16.4594 17.6256 17.6256 17.7016 17.7016 18.8588 18.8606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144-0.0000 ( 4084 PWs) bands (ev): -70.6984 -70.6984 -70.6983 -70.6983 -39.1584 -39.1584 -39.1577 -39.1577 -27.2052 -27.2052 -27.2039 -27.2039 -26.9138 -26.9138 -26.9096 -26.9096 2.4875 2.4875 3.5325 3.5325 5.5154 5.5154 5.8787 5.8787 8.4761 8.4761 8.9540 8.9540 9.0222 9.0222 9.6646 9.6646 10.1333 10.1333 10.7590 10.7590 11.0601 11.0601 11.1488 11.1488 11.9076 11.9076 12.4642 12.4642 12.8371 12.8371 13.1200 13.1200 13.4467 13.4467 13.8209 13.8209 16.3106 16.3106 16.6031 16.6031 18.0421 18.0421 18.3404 18.3404 18.5149 18.5149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144 0.1236 ( 4073 PWs) bands (ev): -70.6984 -70.6984 -70.6983 -70.6983 -39.1583 -39.1583 -39.1578 -39.1578 -27.2051 -27.2051 -27.2039 -27.2039 -26.9132 -26.9132 -26.9101 -26.9101 2.6994 2.6994 3.5273 3.5273 5.2849 5.2849 5.6737 5.6737 8.2567 8.2567 8.8392 8.8392 9.1239 9.1239 9.6066 9.6066 10.0839 10.0839 10.5179 10.5179 11.2526 11.2526 11.7887 11.7887 11.9461 11.9461 12.5841 12.5841 13.0582 13.0582 13.1443 13.1443 13.5011 13.5011 14.0745 14.0745 16.1646 16.1646 16.5276 16.5276 17.9061 17.9061 18.0633 18.0633 18.5467 18.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1144-0.2472 ( 4090 PWs) bands (ev): -70.6984 -70.6984 -70.6984 -70.6984 -39.1581 -39.1581 -39.1580 -39.1580 -27.2051 -27.2051 -27.2040 -27.2040 -26.9125 -26.9125 -26.9109 -26.9109 3.2018 3.2018 3.2081 3.2081 5.2728 5.2728 5.2901 5.2901 8.3752 8.3752 8.4390 8.4390 9.1226 9.1226 9.1926 9.1926 10.6430 10.6430 10.7450 10.7450 11.3287 11.3287 11.5316 11.5316 12.5165 12.5165 12.5843 12.5843 12.8987 12.8987 13.0859 13.0859 14.0631 14.0631 14.1737 14.1737 16.3165 16.3165 16.3631 16.3631 17.6823 17.6823 17.7442 17.7442 18.8275 18.8275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2288-0.0000 ( 4075 PWs) bands (ev): -70.6984 -70.6984 -70.6983 -70.6983 -39.1582 -39.1582 -39.1579 -39.1579 -27.2049 -27.2049 -27.2042 -27.2042 -26.9130 -26.9130 -26.9104 -26.9104 2.7253 2.7253 3.0895 3.0895 5.7700 5.7700 6.1034 6.1034 8.8096 8.8096 8.9729 8.9729 9.1292 9.1292 9.8081 9.8081 9.9059 9.9059 10.3635 10.3635 10.6344 10.6344 10.9628 10.9628 11.9835 11.9835 12.4181 12.4181 12.6081 12.6081 12.8890 12.8890 13.3945 13.3945 13.6663 13.6663 16.5329 16.5329 16.7007 16.7007 18.3318 18.3318 18.7401 18.7401 18.8876 18.8876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2288 0.1236 ( 4064 PWs) bands (ev): -70.6983 -70.6983 -70.6983 -70.6983 -39.1582 -39.1582 -39.1579 -39.1579 -27.2048 -27.2048 -27.2042 -27.2042 -26.9127 -26.9127 -26.9108 -26.9108 2.8967 2.8967 3.1908 3.1908 5.5078 5.5078 5.7707 5.7707 8.5704 8.5704 8.7292 8.7292 9.2082 9.2082 9.6535 9.6535 10.0200 10.0200 10.2344 10.2344 11.1577 11.1577 11.4969 11.4969 11.8385 11.8385 12.2371 12.2371 12.9341 12.9341 13.2278 13.2278 13.6359 13.6359 13.9404 13.9404 16.3979 16.3979 16.5698 16.5698 18.1351 18.1351 18.2967 18.2967 18.5408 18.5409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2288-0.2472 ( 4072 PWs) bands (ev): -70.6983 -70.6983 -70.6983 -70.6983 -39.1581 -39.1581 -39.1580 -39.1580 -27.2048 -27.2048 -27.2043 -27.2043 -26.9121 -26.9121 -26.9115 -26.9115 3.2038 3.2038 3.2070 3.2070 5.3230 5.3230 5.3266 5.3266 8.5404 8.5404 8.5482 8.5482 9.1870 9.1870 9.2191 9.2191 10.5944 10.5944 10.6060 10.6060 10.9230 10.9230 10.9925 10.9925 12.6969 12.6969 12.7124 12.7124 13.0031 13.0031 13.0758 13.0758 14.0951 14.0951 14.1493 14.1493 16.2005 16.2005 16.2427 16.2427 17.7944 17.7944 17.8455 17.8455 19.1647 19.1647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4074 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1642 -39.1642 -39.1642 -39.1642 -27.2340 -27.2340 -27.2340 -27.2340 -26.9085 -26.9085 -26.9085 -26.9085 3.5527 3.5527 3.5527 3.5527 5.5576 5.5576 5.5576 5.5576 8.0012 8.0012 8.0012 8.0012 9.4399 9.4399 9.4399 9.4399 10.5768 10.5768 10.5768 10.5768 11.5561 11.5561 11.5561 11.5561 11.8301 11.8301 11.8301 11.8301 13.5031 13.5031 13.5031 13.5031 13.7846 13.7846 13.7846 13.7846 16.4547 16.4547 16.4547 16.4547 17.8574 17.8574 17.8574 17.8574 18.8700 18.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1236 ( 4072 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1642 -39.1642 -39.1641 -39.1641 -27.2345 -27.2345 -27.2336 -27.2336 -26.9092 -26.9092 -26.9078 -26.9078 3.7144 3.7144 3.7302 3.7302 5.3561 5.3561 5.3768 5.3768 7.6301 7.6301 7.6963 7.6963 9.5452 9.5452 9.5572 9.5572 10.6990 10.6990 10.7713 10.7713 11.3369 11.3369 11.4249 11.4249 12.4915 12.4915 12.7898 12.7898 13.1123 13.1123 13.1773 13.1773 13.5643 13.5643 13.6227 13.6227 16.5937 16.5937 16.6297 16.6297 17.6002 17.6002 17.7704 17.7704 19.0597 19.0597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2472 ( 4068 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1642 -39.1642 -39.1641 -39.1641 -27.2347 -27.2347 -27.2334 -27.2334 -26.9095 -26.9095 -26.9076 -26.9076 3.9405 3.9405 3.9693 3.9693 5.0931 5.0931 5.1113 5.1113 7.3825 7.3825 7.4633 7.4633 9.4000 9.4000 9.4748 9.4748 11.3279 11.3279 11.4278 11.4278 11.8216 11.8216 11.8569 11.8569 11.9098 11.9098 11.9932 11.9932 12.6546 12.6546 12.6824 12.6824 14.1927 14.1927 14.2852 14.2852 16.6841 16.6841 16.7065 16.7065 17.2597 17.2597 17.3843 17.3843 19.0535 19.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.0000 ( 4062 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1643 -39.1643 -39.1641 -39.1641 -27.2342 -27.2342 -27.2339 -27.2339 -26.9092 -26.9092 -26.9079 -26.9079 3.4023 3.4023 3.4055 3.4055 5.8434 5.8434 5.9369 5.9369 8.3097 8.3097 8.3141 8.3141 9.2406 9.2406 9.2517 9.2517 10.4187 10.4187 10.5310 10.5310 10.7462 10.7462 10.8710 10.8710 12.3783 12.3783 12.6498 12.6498 12.8165 12.8165 12.8503 12.8503 13.6579 13.6579 13.6935 13.6935 16.7813 16.7813 16.9480 16.9480 17.9901 17.9901 18.3491 18.3491 18.7903 18.7903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144 0.1236 ( 4062 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1643 -39.1643 -39.1641 -39.1641 -27.2344 -27.2344 -27.2337 -27.2337 -26.9092 -26.9092 -26.9078 -26.9078 3.5149 3.5149 3.5896 3.5896 5.5543 5.5543 5.8666 5.8666 7.7419 7.7419 8.0104 8.0104 9.5135 9.5135 9.6773 9.6773 9.8900 9.8900 10.1301 10.1301 11.5165 11.5165 11.7455 11.7455 12.0502 12.0502 12.5446 12.5446 12.8354 12.8354 13.1405 13.1405 13.7182 13.7182 13.9054 13.9054 16.5622 16.5622 16.9536 16.9536 17.6574 17.6574 18.1637 18.1637 18.5994 18.5994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1144-0.2472 ( 4076 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1643 -39.1643 -39.1642 -39.1642 -27.2346 -27.2346 -27.2336 -27.2336 -26.9094 -26.9094 -26.9078 -26.9078 3.7241 3.7241 3.7446 3.7446 5.4533 5.4533 5.4761 5.4761 7.5906 7.5906 7.6914 7.6914 9.2982 9.2982 9.3564 9.3564 10.7131 10.7131 10.7335 10.7335 11.1597 11.1597 11.2468 11.2468 12.6882 12.6882 12.7178 12.7178 12.9860 12.9860 13.1075 13.1075 13.8856 13.8856 13.9869 13.9869 16.6630 16.6630 16.7515 16.7515 17.6467 17.6467 17.6765 17.6765 18.7092 18.7092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2288 0.0000 ( 4056 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1644 -39.1644 -39.1640 -39.1640 -27.2342 -27.2342 -27.2339 -27.2339 -26.9096 -26.9096 -26.9076 -26.9076 3.2111 3.2111 3.2139 3.2139 6.4251 6.4251 6.6088 6.6088 8.5885 8.5885 8.6281 8.6281 9.1998 9.1998 9.2464 9.2464 9.8388 9.8388 9.9772 9.9772 10.4997 10.4997 10.5107 10.5107 11.9150 11.9150 12.2461 12.2461 12.5026 12.5026 12.8750 12.8750 13.4533 13.4533 13.7028 13.7028 17.1895 17.1895 17.2491 17.2491 18.6410 18.6410 18.8194 18.8194 18.9004 18.9004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2288 0.1236 ( 4054 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1643 -39.1643 -39.1641 -39.1641 -27.2343 -27.2343 -27.2339 -27.2339 -26.9094 -26.9094 -26.9079 -26.9079 3.3257 3.3257 3.3576 3.3576 6.1662 6.1662 6.4297 6.4297 8.2467 8.2467 8.3114 8.3114 8.7249 8.7249 9.2765 9.2765 9.8671 9.8671 10.0272 10.0272 11.1788 11.1788 11.4095 11.4095 11.5277 11.5277 12.0900 12.0900 12.8765 12.8765 13.1511 13.1511 13.7881 13.7881 14.0385 14.0385 16.9596 16.9596 17.1213 17.1213 17.9878 17.9878 18.1923 18.1923 18.8815 18.8815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2288-0.2472 ( 4056 PWs) bands (ev): -70.6965 -70.6965 -70.6965 -70.6965 -39.1642 -39.1642 -39.1642 -39.1642 -27.2343 -27.2343 -27.2339 -27.2339 -26.9089 -26.9089 -26.9083 -26.9083 3.4897 3.4897 3.4969 3.4969 6.0129 6.0129 6.0328 6.0328 8.0155 8.0155 8.1126 8.1126 8.7891 8.7891 8.8202 8.8202 10.3183 10.3183 10.4233 10.4233 10.8502 10.8502 10.8774 10.8774 12.5905 12.5905 12.5961 12.5961 13.1353 13.1353 13.1503 13.1503 14.1364 14.1364 14.1506 14.1506 16.7570 16.7570 16.8284 16.8284 17.6797 17.6797 17.7326 17.7326 19.1372 19.1373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0697 ev ! total energy = -456.05505947 Ry Harris-Foulkes estimate = -456.05505947 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.00333771 Ry hartree contribution = 92.07733579 Ry xc contribution = -94.42606294 Ry ewald contribution = -321.70299460 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file P2Os.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 55.52s CPU 56.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.68s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.82s CPU 47.71s WALL ( 9 calls) sum_band : 8.00s CPU 8.12s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.72s CPU 0.74s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 855 calls) cegterg : 43.96s CPU 44.73s WALL ( 405 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.64s WALL ( 405 calls) addusdens : 0.30s CPU 0.31s WALL ( 9 calls) Called by *egterg: h_psi : 26.64s CPU 27.22s WALL ( 1728 calls) s_psi : 2.78s CPU 2.76s WALL ( 1728 calls) g_psi : 0.06s CPU 0.06s WALL ( 1278 calls) cdiaghg : 11.64s CPU 11.75s WALL ( 1638 calls) cegterg:over : 1.42s CPU 1.51s WALL ( 1278 calls) cegterg:upda : 1.27s CPU 1.26s WALL ( 1278 calls) cegterg:last : 0.37s CPU 0.42s WALL ( 405 calls) cdiaghg:chol : 0.69s CPU 0.69s WALL ( 1638 calls) cdiaghg:inve : 0.37s CPU 0.44s WALL ( 1638 calls) cdiaghg:para : 0.79s CPU 0.73s WALL ( 3276 calls) Called by h_psi: h_psi:vloc : 20.81s CPU 21.30s WALL ( 1728 calls) h_psi:vnl : 5.73s CPU 5.84s WALL ( 1728 calls) add_vuspsi : 3.26s CPU 3.26s WALL ( 1728 calls) General routines calbec : 3.27s CPU 3.40s WALL ( 2133 calls) fft : 0.04s CPU 0.05s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 23.50s CPU 24.05s WALL ( 329028 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 9.26s CPU 9.54s WALL ( 329373 calls) PWSCF : 1m 1.35s CPU 1m 9.22s WALL This run was terminated on: 21: 3:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=