Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:46 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 46 31 9 2110 1151 183 Max 47 32 10 2115 1174 187 Sum 1669 1129 329 76013 41839 6639 bravais-lattice index = 14 lattice parameter (alat) = 6.8072 a.u. unit-cell volume = 991.6516 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 6.807171 celldm(2)= 1.657209 celldm(3)= 1.897063 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 1.657209 0.000000 ) a(3) = ( 0.000000 0.000000 1.897063 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.603424 -0.000000 ) b(3) = ( 0.000000 0.000000 0.527131 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8286047 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9485315 ) 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 ) ( 0.8286047 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9485315 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8286047 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9485315 ) 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 ) ( 0.8286047 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9485315 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 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 0.1317827), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2635653), wk = 0.0062500 k( 4) = ( 0.0000000 0.1206848 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1206848 0.1317827), wk = 0.0250000 k( 6) = ( 0.0000000 0.1206848 -0.2635653), wk = 0.0125000 k( 7) = ( 0.0000000 0.2413696 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2413696 0.1317827), wk = 0.0250000 k( 9) = ( 0.0000000 0.2413696 -0.2635653), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1317827), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2635653), wk = 0.0125000 k( 13) = ( 0.1250000 0.1206848 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1206848 0.1317827), wk = 0.0500000 k( 15) = ( 0.1250000 0.1206848 -0.2635653), wk = 0.0250000 k( 16) = ( 0.1250000 0.2413696 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2413696 0.1317827), wk = 0.0500000 k( 18) = ( 0.1250000 0.2413696 -0.2635653), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1317827), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2635653), wk = 0.0125000 k( 22) = ( 0.2500000 0.1206848 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1206848 0.1317827), wk = 0.0500000 k( 24) = ( 0.2500000 0.1206848 -0.2635653), wk = 0.0250000 k( 25) = ( 0.2500000 0.2413696 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2413696 0.1317827), wk = 0.0500000 k( 27) = ( 0.2500000 0.2413696 -0.2635653), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1317827), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2635653), wk = 0.0125000 k( 31) = ( 0.3750000 0.1206848 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1206848 0.1317827), wk = 0.0500000 k( 33) = ( 0.3750000 0.1206848 -0.2635653), wk = 0.0250000 k( 34) = ( 0.3750000 0.2413696 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2413696 0.1317827), wk = 0.0500000 k( 36) = ( 0.3750000 0.2413696 -0.2635653), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1317827), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2635653), wk = 0.0062500 k( 40) = ( -0.5000000 0.1206848 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1206848 0.1317827), wk = 0.0250000 k( 42) = ( -0.5000000 0.1206848 -0.2635653), wk = 0.0125000 k( 43) = ( -0.5000000 0.2413696 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2413696 0.1317827), wk = 0.0250000 k( 45) = ( -0.5000000 0.2413696 -0.2635653), 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: 76013 G-vectors FFT dimensions: ( 36, 60, 72) Smooth grid: 41839 G-vectors FFT dimensions: ( 30, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 308, 58) NL pseudopotentials 0.36 Mb ( 154, 152) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.02 Mb ( 2115) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 308, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.98051, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 31.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 total cpu time spent up to now is 14.8 secs total energy = -309.92985377 Ry Harris-Foulkes estimate = -310.18226357 Ry estimated scf accuracy < 0.54770894 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 6.0 total cpu time spent up to now is 22.5 secs total energy = -310.11221999 Ry Harris-Foulkes estimate = -310.13223610 Ry estimated scf accuracy < 0.03204422 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 8.7 total cpu time spent up to now is 34.3 secs total energy = -310.12728629 Ry Harris-Foulkes estimate = -310.12693028 Ry estimated scf accuracy < 0.00114543 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.39E-06, avg # of iterations = 10.7 total cpu time spent up to now is 46.2 secs total energy = -310.12755328 Ry Harris-Foulkes estimate = -310.12757298 Ry estimated scf accuracy < 0.00013606 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.83E-07, avg # of iterations = 5.0 total cpu time spent up to now is 53.1 secs total energy = -310.12758285 Ry Harris-Foulkes estimate = -310.12757833 Ry estimated scf accuracy < 0.00001039 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 5.2 total cpu time spent up to now is 61.5 secs total energy = -310.12758781 Ry Harris-Foulkes estimate = -310.12758880 Ry estimated scf accuracy < 0.00000158 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 4.1 total cpu time spent up to now is 68.5 secs total energy = -310.12758822 Ry Harris-Foulkes estimate = -310.12758822 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-11, avg # of iterations = 4.9 total cpu time spent up to now is 77.9 secs total energy = -310.12758825 Ry Harris-Foulkes estimate = -310.12758825 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 1.0 total cpu time spent up to now is 82.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5213 PWs) bands (ev): -34.7828 -34.7828 -34.7540 -34.7540 -34.7528 -34.7528 -34.7489 -34.7489 -16.0913 -16.0913 -16.0568 -16.0568 -16.0509 -16.0509 -15.9330 -15.9330 -15.7217 -15.7217 -15.7165 -15.7165 -15.7014 -15.7014 -15.6311 -15.6311 -15.5957 -15.5957 -15.5844 -15.5844 -15.5488 -15.5488 -15.5470 -15.5470 -0.8122 -0.8122 1.7254 1.7254 2.0333 2.0333 2.4171 2.4171 2.5439 2.5439 3.2958 3.2958 3.5455 3.5455 3.9693 3.9693 8.1330 8.1330 8.2625 8.2625 8.9447 8.9447 9.2284 9.2284 9.4341 9.4342 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 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 0.1318 ( 5222 PWs) bands (ev): -34.7797 -34.7797 -34.7618 -34.7618 -34.7488 -34.7488 -34.7483 -34.7483 -16.0866 -16.0866 -16.0683 -16.0683 -16.0223 -16.0223 -15.9456 -15.9456 -15.7338 -15.7338 -15.7261 -15.7261 -15.6689 -15.6689 -15.6274 -15.6274 -15.5950 -15.5950 -15.5890 -15.5890 -15.5656 -15.5656 -15.5520 -15.5520 -0.5999 -0.5999 0.8771 0.8771 2.4951 2.4951 2.5339 2.5339 2.8115 2.8115 3.0682 3.0682 3.5880 3.5880 4.1184 4.1184 7.9478 7.9478 8.1205 8.1205 8.7548 8.7549 8.8355 8.8355 9.3336 9.5757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2636 ( 5256 PWs) bands (ev): -34.7717 -34.7717 -34.7717 -34.7717 -34.7477 -34.7477 -34.7477 -34.7477 -16.0768 -16.0768 -16.0768 -16.0768 -15.9800 -15.9800 -15.9800 -15.9800 -15.7359 -15.7359 -15.7359 -15.7359 -15.6203 -15.6203 -15.6203 -15.6203 -15.6133 -15.6133 -15.6133 -15.6133 -15.5652 -15.5652 -15.5652 -15.5652 -0.0004 -0.0004 -0.0004 -0.0004 2.6629 2.6629 2.6629 2.6629 2.8948 2.8948 2.8948 2.8948 3.9725 3.9725 3.9725 3.9725 8.0310 8.0310 8.0310 8.0310 8.3262 8.3262 8.3262 8.3262 9.6289 9.6291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1207-0.0000 ( 5244 PWs) bands (ev): -34.7797 -34.7797 -34.7542 -34.7542 -34.7538 -34.7538 -34.7509 -34.7509 -16.0762 -16.0762 -16.0629 -16.0629 -16.0565 -16.0565 -15.9447 -15.9447 -15.7197 -15.7197 -15.7080 -15.7080 -15.7003 -15.7003 -15.6194 -15.6194 -15.5954 -15.5954 -15.5804 -15.5804 -15.5651 -15.5651 -15.5517 -15.5517 -0.6353 -0.6353 1.4764 1.4764 1.9508 1.9508 2.1254 2.1254 3.0636 3.0636 3.2430 3.2430 3.3656 3.3656 4.1346 4.1346 8.1403 8.1403 8.3011 8.3011 8.8087 8.8087 9.0443 9.0443 9.3210 9.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1207 0.1318 ( 5220 PWs) bands (ev): -34.7768 -34.7768 -34.7607 -34.7607 -34.7514 -34.7514 -34.7496 -34.7496 -16.0748 -16.0748 -16.0673 -16.0673 -16.0317 -16.0317 -15.9572 -15.9572 -15.7272 -15.7272 -15.7139 -15.7139 -15.6761 -15.6761 -15.6183 -15.6183 -15.5973 -15.5973 -15.5892 -15.5892 -15.5747 -15.5747 -15.5540 -15.5540 -0.4283 -0.4283 0.9983 0.9983 1.6955 1.6955 2.5504 2.5504 2.9632 2.9632 3.3241 3.3241 3.6296 3.6296 4.1538 4.1538 7.9538 7.9538 8.1799 8.1799 8.5659 8.5659 8.7057 8.7058 9.6664 9.6671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1207-0.2636 ( 5236 PWs) bands (ev): -34.7695 -34.7695 -34.7695 -34.7695 -34.7498 -34.7498 -34.7498 -34.7498 -16.0700 -16.0700 -16.0700 -16.0700 -15.9910 -15.9910 -15.9910 -15.9910 -15.7247 -15.7247 -15.7247 -15.7247 -15.6332 -15.6332 -15.6332 -15.6332 -15.6086 -15.6086 -15.6086 -15.6086 -15.5643 -15.5643 -15.5643 -15.5643 0.1546 0.1546 0.1546 0.1546 2.0607 2.0607 2.0607 2.0607 3.3244 3.3244 3.3244 3.3244 3.9847 3.9847 3.9847 3.9847 7.9382 7.9382 7.9382 7.9382 8.3895 8.3895 8.3895 8.3895 9.5906 9.5906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2414-0.0000 ( 5234 PWs) bands (ev): -34.7715 -34.7715 -34.7615 -34.7615 -34.7532 -34.7532 -34.7524 -34.7524 -16.0749 -16.0749 -16.0726 -16.0726 -16.0263 -16.0263 -15.9786 -15.9786 -15.7149 -15.7149 -15.7072 -15.7072 -15.6714 -15.6714 -15.6237 -15.6237 -15.5960 -15.5960 -15.5859 -15.5859 -15.5707 -15.5707 -15.5600 -15.5600 -0.1316 -0.1316 0.6204 0.6204 2.2455 2.2455 2.3817 2.3817 2.7330 2.7330 2.7522 2.7522 3.9513 3.9513 4.2221 4.2221 8.0559 8.0559 8.2409 8.2409 8.4424 8.4424 8.6991 8.6991 9.2628 9.2700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2414 0.1318 ( 5247 PWs) bands (ev): -34.7694 -34.7694 -34.7609 -34.7609 -34.7557 -34.7557 -34.7527 -34.7527 -16.0688 -16.0688 -16.0552 -16.0552 -16.0309 -16.0309 -15.9892 -15.9892 -15.7117 -15.7117 -15.6959 -15.6959 -15.6763 -15.6763 -15.6337 -15.6337 -15.5984 -15.5984 -15.5872 -15.5872 -15.5735 -15.5735 -15.5633 -15.5633 0.0595 0.0595 0.7767 0.7767 1.4347 1.4347 1.9779 1.9779 3.1522 3.1522 3.4257 3.4257 3.9075 3.9075 4.1694 4.1694 8.0166 8.0166 8.1194 8.1194 8.2511 8.2511 8.4519 8.4519 9.3810 9.3815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2414-0.2636 ( 5242 PWs) bands (ev): -34.7642 -34.7642 -34.7642 -34.7642 -34.7551 -34.7551 -34.7551 -34.7551 -16.0503 -16.0503 -16.0503 -16.0503 -16.0174 -16.0174 -16.0174 -16.0174 -15.6984 -15.6984 -15.6984 -15.6984 -15.6612 -15.6612 -15.6612 -15.6612 -15.5957 -15.5957 -15.5957 -15.5957 -15.5697 -15.5697 -15.5697 -15.5697 0.5863 0.5863 0.5863 0.5863 1.3114 1.3114 1.3114 1.3114 3.6968 3.6968 3.6968 3.6968 3.9255 3.9255 3.9255 3.9255 7.8969 7.8969 7.8969 7.8969 8.2672 8.2672 8.2672 8.2672 9.6078 9.6079 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 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 ( 5223 PWs) bands (ev): -34.7795 -34.7795 -34.7530 -34.7530 -34.7506 -34.7506 -34.7470 -34.7470 -16.0893 -16.0893 -16.0586 -16.0586 -16.0508 -16.0508 -15.9452 -15.9452 -15.7258 -15.7258 -15.7141 -15.7141 -15.6966 -15.6966 -15.6469 -15.6469 -15.6148 -15.6148 -15.6014 -15.6014 -15.5692 -15.5692 -15.5505 -15.5505 -0.6221 -0.6221 1.8197 1.8197 2.1042 2.1042 2.5089 2.5089 2.5710 2.5710 3.3019 3.3019 3.4949 3.4949 3.9096 3.9096 8.3069 8.3070 8.4285 8.4285 8.6278 8.6279 8.6304 8.6304 9.3445 9.3693 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 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 0.1318 ( 5238 PWs) bands (ev): -34.7766 -34.7766 -34.7598 -34.7598 -34.7472 -34.7472 -34.7465 -34.7465 -16.0853 -16.0853 -16.0687 -16.0687 -16.0264 -16.0264 -15.9572 -15.9572 -15.7299 -15.7299 -15.7264 -15.7264 -15.6713 -15.6713 -15.6434 -15.6434 -15.6125 -15.6125 -15.6035 -15.6035 -15.5821 -15.5821 -15.5582 -15.5582 -0.4159 -0.4159 1.0129 1.0129 2.5162 2.5162 2.6083 2.6083 2.8280 2.8280 3.0786 3.0786 3.5507 3.5507 4.0366 4.0366 7.9935 7.9935 8.2495 8.2495 8.5825 8.5825 8.8957 8.8957 9.0569 9.0569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2636 ( 5240 PWs) bands (ev): -34.7691 -34.7691 -34.7691 -34.7691 -34.7460 -34.7460 -34.7460 -34.7460 -16.0768 -16.0768 -16.0767 -16.0767 -15.9893 -15.9893 -15.9881 -15.9881 -15.7337 -15.7337 -15.7324 -15.7324 -15.6368 -15.6368 -15.6353 -15.6353 -15.6253 -15.6253 -15.6187 -15.6187 -15.5807 -15.5807 -15.5724 -15.5724 0.1656 0.1656 0.1658 0.1658 2.6868 2.6868 2.6896 2.6896 2.9146 2.9146 2.9174 2.9174 3.8954 3.8954 3.8975 3.8975 8.1524 8.1524 8.1537 8.1537 8.3287 8.3288 8.3298 8.3298 9.2735 9.2750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1207-0.0000 ( 5224 PWs) bands (ev): -34.7765 -34.7765 -34.7527 -34.7527 -34.7520 -34.7520 -34.7489 -34.7489 -16.0761 -16.0761 -16.0632 -16.0632 -16.0560 -16.0560 -15.9560 -15.9560 -15.7242 -15.7242 -15.7095 -15.7095 -15.6972 -15.6972 -15.6333 -15.6333 -15.6116 -15.6116 -15.5979 -15.5979 -15.5785 -15.5785 -15.5605 -15.5605 -0.4503 -0.4503 1.5817 1.5817 2.0488 2.0488 2.1933 2.1933 3.0901 3.0901 3.2546 3.2546 3.3488 3.3488 4.0194 4.0194 8.2274 8.2274 8.4243 8.4243 8.6023 8.6023 8.8196 8.8197 8.8754 8.8754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1207 0.1318 ( 5233 PWs) bands (ev): -34.7739 -34.7739 -34.7588 -34.7588 -34.7496 -34.7496 -34.7480 -34.7480 -16.0748 -16.0748 -16.0678 -16.0678 -16.0347 -16.0347 -15.9678 -15.9678 -15.7262 -15.7262 -15.7153 -15.7153 -15.6786 -15.6786 -15.6342 -15.6342 -15.6123 -15.6123 -15.6026 -15.6026 -15.5881 -15.5881 -15.5632 -15.5632 -0.2495 -0.2495 1.1294 1.1294 1.7950 1.7950 2.5889 2.5889 2.9949 2.9949 3.3066 3.3066 3.5878 3.5878 4.0496 4.0496 7.9695 7.9695 8.2647 8.2647 8.5964 8.5964 8.7203 8.7204 8.9364 8.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1207-0.2636 ( 5204 PWs) bands (ev): -34.7670 -34.7670 -34.7670 -34.7670 -34.7481 -34.7481 -34.7481 -34.7481 -16.0708 -16.0708 -16.0706 -16.0706 -15.9992 -15.9992 -15.9981 -15.9981 -15.7238 -15.7238 -15.7228 -15.7228 -15.6450 -15.6450 -15.6394 -15.6394 -15.6234 -15.6234 -15.6228 -15.6228 -15.5778 -15.5778 -15.5727 -15.5727 0.3157 0.3157 0.3159 0.3159 2.1366 2.1366 2.1372 2.1372 3.3013 3.3013 3.3019 3.3019 3.9020 3.9020 3.9038 3.9038 8.0232 8.0232 8.0250 8.0250 8.4296 8.4296 8.4312 8.4313 9.1860 9.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2414-0.0000 ( 5226 PWs) bands (ev): -34.7687 -34.7687 -34.7590 -34.7590 -34.7518 -34.7518 -34.7507 -34.7507 -16.0774 -16.0774 -16.0674 -16.0674 -16.0306 -16.0306 -15.9872 -15.9872 -15.7272 -15.7272 -15.7004 -15.7004 -15.6770 -15.6770 -15.6333 -15.6333 -15.6114 -15.6114 -15.5952 -15.5952 -15.5859 -15.5859 -15.5729 -15.5729 0.0378 0.0378 0.7641 0.7641 2.3252 2.3252 2.4345 2.4345 2.8044 2.8044 2.8071 2.8071 3.8593 3.8593 4.0831 4.0831 8.0574 8.0574 8.2245 8.2245 8.4886 8.4886 8.6529 8.6530 8.8572 8.8573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2414 0.1318 ( 5236 PWs) bands (ev): -34.7667 -34.7667 -34.7586 -34.7586 -34.7539 -34.7539 -34.7510 -34.7510 -16.0700 -16.0700 -16.0551 -16.0551 -16.0350 -16.0350 -15.9972 -15.9972 -15.7192 -15.7192 -15.6936 -15.6936 -15.6809 -15.6809 -15.6424 -15.6424 -15.6140 -15.6140 -15.5983 -15.5983 -15.5863 -15.5863 -15.5755 -15.5755 0.2228 0.2228 0.9135 0.9135 1.5533 1.5533 2.0671 2.0671 3.1679 3.1679 3.4153 3.4153 3.8225 3.8225 4.0449 4.0449 7.9973 7.9973 8.1056 8.1056 8.2892 8.2892 8.3974 8.3974 9.1315 9.1317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2414-0.2636 ( 5242 PWs) bands (ev): -34.7619 -34.7619 -34.7619 -34.7619 -34.7532 -34.7532 -34.7532 -34.7532 -16.0534 -16.0534 -16.0529 -16.0529 -16.0231 -16.0231 -16.0223 -16.0223 -15.7012 -15.7012 -15.7011 -15.7011 -15.6680 -15.6680 -15.6654 -15.6654 -15.6098 -15.6098 -15.6093 -15.6093 -15.5819 -15.5819 -15.5803 -15.5803 0.7319 0.7319 0.7319 0.7319 1.4303 1.4303 1.4305 1.4305 3.6401 3.6401 3.6401 3.6401 3.8478 3.8478 3.8488 3.8488 7.9231 7.9231 7.9243 7.9243 8.2616 8.2616 8.2624 8.2624 9.3620 9.3621 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 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 ( 5211 PWs) bands (ev): -34.7713 -34.7713 -34.7509 -34.7509 -34.7452 -34.7452 -34.7424 -34.7424 -16.0875 -16.0875 -16.0662 -16.0662 -16.0544 -16.0544 -15.9804 -15.9804 -15.7371 -15.7371 -15.7096 -15.7096 -15.7010 -15.7010 -15.6685 -15.6685 -15.6494 -15.6494 -15.6349 -15.6349 -15.6158 -15.6158 -15.5589 -15.5589 -0.0802 -0.0802 2.0657 2.0657 2.3005 2.3005 2.6589 2.6589 2.7021 2.7021 3.2340 3.2340 3.2888 3.2888 3.7103 3.7103 7.8958 7.8958 7.9661 7.9661 8.4856 8.4856 8.7142 8.7142 9.0121 9.0121 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 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 0.1318 ( 5220 PWs) bands (ev): -34.7689 -34.7689 -34.7555 -34.7555 -34.7432 -34.7432 -34.7422 -34.7422 -16.0850 -16.0850 -16.0726 -16.0726 -16.0405 -16.0405 -15.9907 -15.9907 -15.7363 -15.7363 -15.7158 -15.7158 -15.6913 -15.6913 -15.6730 -15.6730 -15.6464 -15.6464 -15.6308 -15.6308 -15.6164 -15.6164 -15.5654 -15.5654 0.1074 0.1074 1.3896 1.3896 2.5847 2.5847 2.7579 2.7579 2.8712 2.8712 3.0875 3.0875 3.3125 3.3125 3.7663 3.7663 7.7900 7.7900 8.2099 8.2099 8.5861 8.5861 8.6920 8.6920 8.9207 8.9207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2636 ( 5218 PWs) bands (ev): -34.7629 -34.7629 -34.7629 -34.7629 -34.7421 -34.7421 -34.7421 -34.7421 -16.0796 -16.0796 -16.0794 -16.0794 -16.0156 -16.0156 -16.0145 -16.0145 -15.7311 -15.7311 -15.7291 -15.7291 -15.6702 -15.6702 -15.6642 -15.6642 -15.6610 -15.6610 -15.6466 -15.6466 -15.5911 -15.5911 -15.5820 -15.5820 0.6347 0.6347 0.6351 0.6351 2.7498 2.7498 2.7535 2.7535 2.9372 2.9372 2.9412 2.9412 3.6045 3.6045 3.6072 3.6072 8.1879 8.1879 8.1892 8.1892 8.5134 8.5134 8.5207 8.5207 8.7334 8.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1207-0.0000 ( 5217 PWs) bands (ev): -34.7686 -34.7686 -34.7503 -34.7503 -34.7467 -34.7467 -34.7443 -34.7443 -16.0790 -16.0790 -16.0684 -16.0684 -16.0580 -16.0580 -15.9891 -15.9891 -15.7367 -15.7367 -15.7217 -15.7217 -15.6930 -15.6930 -15.6619 -15.6619 -15.6404 -15.6404 -15.6308 -15.6308 -15.6163 -15.6163 -15.5691 -15.5691 0.0758 0.0758 1.8606 1.8606 2.3026 2.3026 2.3772 2.3772 3.1366 3.1366 3.1742 3.1742 3.2643 3.2643 3.6891 3.6891 7.8142 7.8142 7.9391 7.9391 8.2704 8.2705 8.7421 8.7421 8.8525 8.8525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1207 0.1318 ( 5228 PWs) bands (ev): -34.7665 -34.7665 -34.7544 -34.7544 -34.7452 -34.7452 -34.7439 -34.7439 -16.0781 -16.0781 -16.0723 -16.0723 -16.0461 -16.0461 -15.9990 -15.9990 -15.7315 -15.7315 -15.7226 -15.7226 -15.6868 -15.6868 -15.6664 -15.6664 -15.6480 -15.6480 -15.6310 -15.6310 -15.6102 -15.6102 -15.5730 -15.5730 0.2581 0.2581 1.4904 1.4904 2.0591 2.0591 2.6862 2.6862 3.0509 3.0509 3.2155 3.2155 3.3668 3.3668 3.7426 3.7426 7.7504 7.7504 8.1157 8.1157 8.4025 8.4026 8.6576 8.6576 8.8300 8.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1207-0.2636 ( 5222 PWs) bands (ev): -34.7610 -34.7610 -34.7610 -34.7610 -34.7440 -34.7440 -34.7440 -34.7440 -16.0758 -16.0758 -16.0757 -16.0757 -16.0229 -16.0229 -16.0218 -16.0218 -15.7258 -15.7258 -15.7248 -15.7248 -15.6737 -15.6737 -15.6699 -15.6699 -15.6508 -15.6508 -15.6481 -15.6481 -15.5912 -15.5912 -15.5846 -15.5846 0.7696 0.7696 0.7699 0.7699 2.3347 2.3347 2.3357 2.3357 3.2062 3.2062 3.2074 3.2074 3.6115 3.6115 3.6138 3.6138 8.1073 8.1073 8.1102 8.1102 8.4009 8.4009 8.4041 8.4041 8.8328 8.8331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2414-0.0000 ( 5207 PWs) bands (ev): -34.7616 -34.7616 -34.7530 -34.7530 -34.7487 -34.7487 -34.7466 -34.7466 -16.0816 -16.0816 -16.0640 -16.0640 -16.0454 -16.0454 -16.0131 -16.0131 -15.7495 -15.7495 -15.7010 -15.7010 -15.6950 -15.6950 -15.6612 -15.6612 -15.6422 -15.6422 -15.6152 -15.6152 -15.6072 -15.6072 -15.5898 -15.5898 0.5169 0.5169 1.1636 1.1636 2.5092 2.5092 2.5650 2.5650 2.9435 2.9435 2.9504 2.9504 3.5683 3.5683 3.6791 3.6791 7.6336 7.6336 7.7046 7.7046 8.3129 8.3129 8.4595 8.4595 8.9369 8.9370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2414 0.1318 ( 5225 PWs) bands (ev): -34.7600 -34.7600 -34.7530 -34.7530 -34.7498 -34.7498 -34.7470 -34.7470 -16.0760 -16.0760 -16.0595 -16.0595 -16.0490 -16.0490 -16.0214 -16.0214 -15.7384 -15.7384 -15.7023 -15.7023 -15.6932 -15.6932 -15.6702 -15.6702 -15.6418 -15.6418 -15.6177 -15.6177 -15.6044 -15.6044 -15.5920 -15.5920 0.6830 0.6830 1.2918 1.2918 1.8747 1.8747 2.2974 2.2974 3.1718 3.1718 3.3142 3.3142 3.5546 3.5546 3.6881 3.6881 7.6785 7.6785 7.8005 7.8005 8.2499 8.2499 8.3476 8.3477 9.1575 9.1579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2414-0.2636 ( 5220 PWs) bands (ev): -34.7562 -34.7562 -34.7562 -34.7562 -34.7488 -34.7488 -34.7488 -34.7488 -16.0640 -16.0640 -16.0635 -16.0635 -16.0406 -16.0406 -16.0397 -16.0397 -15.7152 -15.7152 -15.7146 -15.7146 -15.6884 -15.6884 -15.6849 -15.6849 -15.6304 -15.6304 -15.6302 -15.6302 -15.5987 -15.5987 -15.5961 -15.5961 1.1373 1.1373 1.1373 1.1373 1.7559 1.7559 1.7563 1.7563 3.4290 3.4290 3.4294 3.4294 3.6018 3.6018 3.6028 3.6028 7.9359 7.9359 7.9375 7.9375 8.0908 8.0908 8.0916 8.0916 9.2755 9.2759 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 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 ( 5198 PWs) bands (ev): -34.7614 -34.7614 -34.7504 -34.7504 -34.7396 -34.7396 -34.7381 -34.7381 -16.0904 -16.0904 -16.0799 -16.0799 -16.0626 -16.0626 -16.0264 -16.0264 -15.7479 -15.7479 -15.7257 -15.7257 -15.7033 -15.7033 -15.6989 -15.6989 -15.6637 -15.6637 -15.6594 -15.6594 -15.6269 -15.6269 -15.5750 -15.5750 0.7336 0.7336 2.3755 2.3755 2.5798 2.5798 2.6205 2.6205 2.7894 2.7894 2.8209 2.8209 3.2017 3.2017 3.3698 3.3698 7.6838 7.6838 7.6881 7.6881 8.2801 8.2801 8.3253 8.3254 8.7501 8.7501 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 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 0.1318 ( 5224 PWs) bands (ev): -34.7601 -34.7601 -34.7524 -34.7524 -34.7390 -34.7390 -34.7381 -34.7381 -16.0896 -16.0896 -16.0820 -16.0820 -16.0604 -16.0604 -16.0343 -16.0343 -15.7463 -15.7463 -15.7242 -15.7242 -15.7041 -15.7041 -15.6976 -15.6976 -15.6717 -15.6717 -15.6619 -15.6619 -15.6112 -15.6112 -15.5766 -15.5766 0.8907 0.8907 1.9286 1.9286 2.6760 2.6760 2.7138 2.7138 2.8036 2.8036 2.9623 2.9623 3.0599 3.0599 3.3163 3.3163 7.6267 7.6267 8.1906 8.1906 8.2639 8.2639 8.3764 8.3765 8.7656 8.7658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2636 ( 5208 PWs) bands (ev): -34.7565 -34.7565 -34.7565 -34.7565 -34.7383 -34.7383 -34.7383 -34.7383 -16.0869 -16.0869 -16.0862 -16.0862 -16.0500 -16.0500 -16.0498 -16.0498 -15.7374 -15.7374 -15.7369 -15.7369 -15.6963 -15.6963 -15.6936 -15.6936 -15.6743 -15.6743 -15.6715 -15.6715 -15.5902 -15.5902 -15.5857 -15.5857 1.3283 1.3283 1.3293 1.3293 2.7937 2.7937 2.7956 2.7956 2.8484 2.8484 2.8524 2.8524 3.1318 3.1318 3.1320 3.1320 8.0208 8.0208 8.0241 8.0241 8.5320 8.5321 8.5404 8.5405 8.6650 8.6652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1207-0.0000 ( 5213 PWs) bands (ev): -34.7593 -34.7593 -34.7493 -34.7493 -34.7411 -34.7411 -34.7398 -34.7398 -16.0869 -16.0869 -16.0807 -16.0807 -16.0651 -16.0651 -16.0324 -16.0324 -15.7478 -15.7478 -15.7381 -15.7381 -15.7060 -15.7060 -15.6884 -15.6884 -15.6637 -15.6637 -15.6493 -15.6493 -15.6203 -15.6203 -15.5819 -15.5819 0.8639 0.8639 2.2315 2.2315 2.6080 2.6080 2.6295 2.6295 2.6820 2.6820 3.0378 3.0378 3.1377 3.1377 3.3321 3.3321 7.4901 7.4901 7.8180 7.8180 8.0491 8.0491 8.2055 8.2055 8.7075 8.7075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1207 0.1318 ( 5212 PWs) bands (ev): -34.7580 -34.7580 -34.7511 -34.7511 -34.7406 -34.7406 -34.7398 -34.7398 -16.0868 -16.0868 -16.0827 -16.0827 -16.0632 -16.0632 -16.0397 -16.0397 -15.7423 -15.7423 -15.7361 -15.7361 -15.7079 -15.7079 -15.6917 -15.6917 -15.6673 -15.6673 -15.6502 -15.6502 -15.6091 -15.6091 -15.5828 -15.5828 1.0156 1.0156 1.9990 1.9990 2.4127 2.4127 2.7243 2.7243 2.8513 2.8513 2.9774 2.9774 3.0816 3.0816 3.3159 3.3159 7.5648 7.5648 8.0432 8.0432 8.1848 8.1848 8.3038 8.3038 8.8053 8.8054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1207-0.2636 ( 5228 PWs) bands (ev): -34.7548 -34.7548 -34.7548 -34.7548 -34.7400 -34.7400 -34.7400 -34.7400 -16.0861 -16.0861 -16.0856 -16.0856 -16.0541 -16.0541 -16.0541 -16.0541 -15.7362 -15.7362 -15.7348 -15.7348 -15.7061 -15.7061 -15.7014 -15.7014 -15.6596 -15.6596 -15.6589 -15.6589 -15.5932 -15.5932 -15.5896 -15.5896 1.4372 1.4372 1.4379 1.4379 2.5898 2.5898 2.5905 2.5905 2.9106 2.9106 2.9124 2.9124 3.1767 3.1767 3.1776 3.1776 7.9598 7.9598 7.9616 7.9616 8.3638 8.3638 8.3678 8.3679 8.8230 8.8239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2414-0.0000 ( 5213 PWs) bands (ev): -34.7535 -34.7535 -34.7465 -34.7465 -34.7465 -34.7465 -34.7430 -34.7430 -16.0885 -16.0885 -16.0696 -16.0696 -16.0682 -16.0682 -16.0477 -16.0477 -15.7629 -15.7629 -15.7285 -15.7285 -15.7108 -15.7108 -15.6928 -15.6928 -15.6499 -15.6499 -15.6310 -15.6310 -15.6119 -15.6119 -15.5993 -15.5993 1.2267 1.2267 1.7371 1.7371 2.7119 2.7119 2.7587 2.7587 2.7831 2.7831 2.9568 2.9568 3.1711 3.1711 3.2418 3.2418 7.2791 7.2792 7.4163 7.4163 8.1397 8.1397 8.3116 8.3116 8.5947 8.5947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2414 0.1318 ( 5226 PWs) bands (ev): -34.7526 -34.7526 -34.7480 -34.7480 -34.7456 -34.7456 -34.7434 -34.7434 -16.0864 -16.0864 -16.0732 -16.0732 -16.0689 -16.0689 -16.0543 -16.0543 -15.7526 -15.7526 -15.7269 -15.7269 -15.7137 -15.7137 -15.7006 -15.7006 -15.6456 -15.6456 -15.6285 -15.6285 -15.6099 -15.6099 -15.6003 -15.6003 1.3610 1.3610 1.8305 1.8305 2.3184 2.3184 2.5939 2.5939 2.8900 2.8900 2.9723 2.9723 3.1899 3.1899 3.2767 3.2767 7.4478 7.4478 7.6126 7.6126 8.1178 8.1178 8.2859 8.2859 8.9188 8.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2414-0.2636 ( 5218 PWs) bands (ev): -34.7504 -34.7504 -34.7504 -34.7504 -34.7444 -34.7444 -34.7444 -34.7444 -16.0802 -16.0802 -16.0802 -16.0802 -16.0655 -16.0655 -16.0653 -16.0653 -15.7331 -15.7331 -15.7313 -15.7313 -15.7157 -15.7157 -15.7124 -15.7124 -15.6341 -15.6341 -15.6336 -15.6336 -15.6051 -15.6051 -15.6033 -15.6033 1.7211 1.7211 1.7213 1.7213 2.2134 2.2134 2.2139 2.2139 2.9928 2.9928 2.9934 2.9934 3.2117 3.2117 3.2122 3.2122 7.8584 7.8584 7.8592 7.8592 8.0272 8.0272 8.0288 8.0288 9.1868 9.1872 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 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 ( 5250 PWs) bands (ev): -34.7538 -34.7538 -34.7538 -34.7538 -34.7368 -34.7368 -34.7368 -34.7368 -16.0907 -16.0907 -16.0907 -16.0907 -16.0582 -16.0582 -16.0582 -16.0582 -15.7438 -15.7438 -15.7438 -15.7438 -15.7047 -15.7047 -15.7047 -15.7047 -15.6743 -15.6743 -15.6743 -15.6743 -15.5991 -15.5991 -15.5991 -15.5991 1.6922 1.6922 1.6922 1.6922 2.6524 2.6524 2.6524 2.6524 2.9674 2.9674 2.9674 2.9674 3.0287 3.0287 3.0287 3.0287 7.8134 7.8134 7.8134 7.8134 8.0843 8.0843 8.0844 8.0844 8.4974 8.4974 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 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 0.1318 ( 5222 PWs) bands (ev): -34.7538 -34.7538 -34.7538 -34.7538 -34.7368 -34.7368 -34.7368 -34.7368 -16.0915 -16.0915 -16.0896 -16.0896 -16.0634 -16.0634 -16.0622 -16.0622 -15.7472 -15.7472 -15.7382 -15.7382 -15.7064 -15.7064 -15.7051 -15.7051 -15.6796 -15.6796 -15.6698 -15.6698 -15.5948 -15.5948 -15.5920 -15.5920 1.8101 1.8101 1.8106 1.8106 2.5020 2.5020 2.5073 2.5073 2.9138 2.9138 2.9168 2.9168 3.0135 3.0135 3.0163 3.0163 7.8301 7.8301 7.8301 7.8301 8.3844 8.3844 8.3892 8.3892 8.5509 8.5513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2636 ( 5192 PWs) bands (ev): -34.7538 -34.7538 -34.7538 -34.7538 -34.7368 -34.7368 -34.7368 -34.7368 -16.0901 -16.0901 -16.0901 -16.0901 -16.0677 -16.0677 -16.0677 -16.0677 -15.7425 -15.7425 -15.7425 -15.7425 -15.7067 -15.7067 -15.7067 -15.7067 -15.6740 -15.6740 -15.6740 -15.6740 -15.5880 -15.5880 -15.5880 -15.5880 2.0907 2.0907 2.0907 2.0907 2.1732 2.1732 2.1732 2.1732 2.9345 2.9345 2.9345 2.9345 2.9550 2.9550 2.9550 2.9550 7.9071 7.9071 7.9071 7.9071 8.5994 8.5994 8.5995 8.5995 8.6565 8.6565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1207 0.0000 ( 5204 PWs) bands (ev): -34.7522 -34.7522 -34.7522 -34.7522 -34.7384 -34.7384 -34.7384 -34.7384 -16.0898 -16.0898 -16.0898 -16.0898 -16.0617 -16.0617 -16.0617 -16.0617 -15.7468 -15.7468 -15.7468 -15.7468 -15.7097 -15.7097 -15.7097 -15.7097 -15.6616 -15.6616 -15.6616 -15.6616 -15.6006 -15.6006 -15.6006 -15.6006 1.7892 1.7892 1.7892 1.7892 2.6044 2.6044 2.6044 2.6044 2.9838 2.9838 2.9838 2.9838 2.9882 2.9882 2.9882 2.9882 7.6904 7.6904 7.6904 7.6904 8.0950 8.0950 8.0950 8.0950 8.4393 8.4393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1207 0.1318 ( 5220 PWs) bands (ev): -34.7522 -34.7522 -34.7522 -34.7522 -34.7384 -34.7384 -34.7384 -34.7384 -16.0914 -16.0914 -16.0899 -16.0899 -16.0663 -16.0663 -16.0654 -16.0654 -15.7455 -15.7455 -15.7419 -15.7419 -15.7147 -15.7147 -15.7112 -15.7112 -15.6650 -15.6650 -15.6560 -15.6560 -15.5975 -15.5975 -15.5950 -15.5950 1.9018 1.9018 1.9021 1.9021 2.5285 2.5285 2.5335 2.5335 2.8383 2.8383 2.8401 2.8401 2.9943 2.9943 2.9984 2.9984 7.7464 7.7464 7.7485 7.7485 8.3472 8.3472 8.3494 8.3494 8.5484 8.5485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1207-0.2636 ( 5200 PWs) bands (ev): -34.7521 -34.7521 -34.7521 -34.7521 -34.7384 -34.7384 -34.7384 -34.7384 -16.0913 -16.0913 -16.0913 -16.0913 -16.0699 -16.0699 -16.0699 -16.0699 -15.7402 -15.7402 -15.7402 -15.7402 -15.7168 -15.7168 -15.7168 -15.7168 -15.6589 -15.6589 -15.6589 -15.6589 -15.5919 -15.5919 -15.5919 -15.5919 2.1835 2.1835 2.1835 2.1835 2.2266 2.2266 2.2266 2.2266 2.8700 2.8700 2.8700 2.8700 2.8949 2.8949 2.8949 2.8949 7.8548 7.8548 7.8548 7.8549 8.5103 8.5103 8.5103 8.5104 8.7071 8.7071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2414 0.0000 ( 5226 PWs) bands (ev): -34.7479 -34.7479 -34.7479 -34.7479 -34.7427 -34.7427 -34.7427 -34.7427 -16.0869 -16.0869 -16.0869 -16.0869 -16.0693 -16.0693 -16.0693 -16.0693 -15.7539 -15.7539 -15.7539 -15.7539 -15.7118 -15.7118 -15.7118 -15.7118 -15.6417 -15.6417 -15.6417 -15.6417 -15.6072 -15.6072 -15.6072 -15.6072 2.0476 2.0476 2.0476 2.0476 2.3731 2.3731 2.3731 2.3731 2.9875 2.9875 2.9875 2.9875 3.0049 3.0049 3.0049 3.0049 7.5561 7.5561 7.5561 7.5561 7.7220 7.7220 7.7220 7.7220 8.9188 8.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2414 0.1318 ( 5224 PWs) bands (ev): -34.7479 -34.7479 -34.7479 -34.7479 -34.7427 -34.7427 -34.7427 -34.7427 -16.0884 -16.0884 -16.0874 -16.0874 -16.0741 -16.0741 -16.0736 -16.0736 -15.7491 -15.7491 -15.7453 -15.7453 -15.7225 -15.7225 -15.7129 -15.7129 -15.6409 -15.6409 -15.6328 -15.6328 -15.6080 -15.6080 -15.6052 -15.6052 2.1411 2.1411 2.1417 2.1417 2.4242 2.4242 2.4268 2.4268 2.8148 2.8148 2.8160 2.8160 2.9267 2.9267 2.9297 2.9297 7.6738 7.6738 7.6758 7.6758 7.9076 7.9076 7.9081 7.9081 9.0016 9.0017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2414-0.2636 ( 5240 PWs) bands (ev): -34.7479 -34.7479 -34.7479 -34.7479 -34.7427 -34.7427 -34.7427 -34.7427 -16.0886 -16.0886 -16.0886 -16.0886 -16.0788 -16.0788 -16.0788 -16.0788 -15.7377 -15.7377 -15.7377 -15.7377 -15.7265 -15.7265 -15.7265 -15.7265 -15.6324 -15.6324 -15.6324 -15.6324 -15.6059 -15.6059 -15.6059 -15.6059 2.3635 2.3635 2.3635 2.3635 2.3868 2.3868 2.3868 2.3868 2.7010 2.7010 2.7010 2.7010 2.7608 2.7608 2.7608 2.7608 7.8171 7.8171 7.8171 7.8171 8.0852 8.0852 8.0852 8.0852 9.0446 9.0447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9128 ev ! total energy = -310.12758824 Ry Harris-Foulkes estimate = -310.12758825 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.83633243 Ry hartree contribution = 69.89619405 Ry xc contribution = -54.31825009 Ry ewald contribution = -202.86919977 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaH2.save init_run : 2.56s CPU 2.78s WALL ( 1 calls) electrons : 76.18s CPU 78.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.06s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 68.47s CPU 70.49s WALL ( 9 calls) sum_band : 7.07s CPU 7.20s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.59s CPU 0.62s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 855 calls) cegterg : 66.04s CPU 66.99s WALL ( 405 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.79s WALL ( 405 calls) addusdens : 0.27s CPU 0.28s WALL ( 9 calls) Called by *egterg: h_psi : 32.66s CPU 33.29s WALL ( 2958 calls) s_psi : 2.34s CPU 2.33s WALL ( 2958 calls) g_psi : 0.08s CPU 0.10s WALL ( 2508 calls) cdiaghg : 25.14s CPU 25.29s WALL ( 2913 calls) cegterg:over : 2.59s CPU 2.61s WALL ( 2508 calls) cegterg:upda : 2.64s CPU 2.70s WALL ( 2508 calls) cegterg:last : 0.74s CPU 0.76s WALL ( 463 calls) cdiaghg:chol : 1.36s CPU 1.44s WALL ( 2913 calls) cdiaghg:inve : 1.03s CPU 0.99s WALL ( 2913 calls) cdiaghg:para : 1.58s CPU 1.66s WALL ( 5826 calls) Called by h_psi: h_psi:vloc : 27.15s CPU 27.82s WALL ( 2958 calls) h_psi:vnl : 5.37s CPU 5.34s WALL ( 2958 calls) add_vuspsi : 2.83s CPU 2.75s WALL ( 2958 calls) General routines calbec : 3.20s CPU 3.25s WALL ( 3363 calls) fft : 0.04s CPU 0.08s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 29.36s CPU 30.12s WALL ( 362368 calls) interpolate : 0.02s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 11.36s CPU 11.71s WALL ( 362738 calls) PWSCF : 1m22.23s CPU 1m28.68s WALL This run was terminated on: 16:40:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=