Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:22 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 49 30 9 3167 1548 283 Max 50 31 10 3174 1569 290 Sum 1775 1107 359 114079 56123 10405 bravais-lattice index = 14 lattice parameter (alat) = 11.3208 a.u. unit-cell volume = 1174.0512 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 11.320790 celldm(2)= 1.000000 celldm(3)= 1.499406 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.841869 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.841869 0.539681 0.000000 ) a(3) = ( 0.000000 0.000000 1.499406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.559937 -0.000000 ) b(2) = ( 0.000000 1.852945 -0.000000 ) b(3) = ( 0.000000 0.000000 0.666931 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7497031 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7497031 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.2223102), wk = 0.0104167 k( 3) = ( 0.0000000 0.2316181 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2316181 0.2223102), wk = 0.0208333 k( 5) = ( 0.0000000 0.4632362 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.4632362 0.2223102), wk = 0.0208333 k( 7) = ( 0.0000000 0.6948543 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.6948543 0.2223102), wk = 0.0208333 k( 9) = ( 0.0000000 -0.9264724 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.9264724 0.2223102), wk = 0.0104167 k( 11) = ( 0.1250000 0.1949922 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.1949922 0.2223102), wk = 0.0208333 k( 13) = ( 0.1250000 0.4266103 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.4266103 0.2223102), wk = 0.0208333 k( 15) = ( 0.1250000 0.6582284 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.6582284 0.2223102), wk = 0.0208333 k( 17) = ( 0.1250000 0.8898465 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.8898465 0.2223102), wk = 0.0208333 k( 19) = ( 0.1250000 -0.7314802 0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.7314802 0.2223102), wk = 0.0208333 k( 21) = ( 0.1250000 -0.4998621 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.4998621 0.2223102), wk = 0.0208333 k( 23) = ( 0.1250000 -0.2682440 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2682440 0.2223102), wk = 0.0208333 k( 25) = ( 0.1250000 -0.0366259 0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.0366259 0.2223102), wk = 0.0208333 k( 27) = ( 0.2500000 0.3899843 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 0.3899843 0.2223102), wk = 0.0208333 k( 29) = ( 0.2500000 0.6216024 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.6216024 0.2223102), wk = 0.0208333 k( 31) = ( 0.2500000 0.8532205 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.8532205 0.2223102), wk = 0.0208333 k( 33) = ( 0.2500000 1.0848386 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 1.0848386 0.2223102), wk = 0.0208333 k( 35) = ( 0.2500000 -0.5364881 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5364881 0.2223102), wk = 0.0208333 k( 37) = ( 0.2500000 -0.3048700 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3048700 0.2223102), wk = 0.0208333 k( 39) = ( 0.2500000 -0.0732519 0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.0732519 0.2223102), wk = 0.0208333 k( 41) = ( 0.2500000 0.1583662 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 0.1583662 0.2223102), wk = 0.0208333 k( 43) = ( 0.3750000 0.5849765 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 0.5849765 0.2223102), wk = 0.0208333 k( 45) = ( 0.3750000 0.8165946 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.8165946 0.2223102), wk = 0.0208333 k( 47) = ( 0.3750000 1.0482127 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 1.0482127 0.2223102), wk = 0.0208333 k( 49) = ( 0.3750000 1.2798308 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 1.2798308 0.2223102), wk = 0.0208333 k( 51) = ( 0.3750000 -0.3414959 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.3414959 0.2223102), wk = 0.0208333 k( 53) = ( 0.3750000 -0.1098778 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.1098778 0.2223102), wk = 0.0208333 k( 55) = ( 0.3750000 0.1217403 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 0.1217403 0.2223102), wk = 0.0208333 k( 57) = ( 0.3750000 0.3533584 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 0.3533584 0.2223102), wk = 0.0208333 k( 59) = ( -0.5000000 -0.7799687 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 -0.7799687 0.2223102), wk = 0.0104167 k( 61) = ( -0.5000000 -0.5483506 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 -0.5483506 0.2223102), wk = 0.0208333 k( 63) = ( -0.5000000 -0.3167325 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 -0.3167325 0.2223102), wk = 0.0208333 k( 65) = ( -0.5000000 -0.0851144 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 -0.0851144 0.2223102), wk = 0.0208333 k( 67) = ( -0.5000000 -1.7064411 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -1.7064411 0.2223102), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 11) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0208333 k( 13) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 15) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0208333 k( 17) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0208333 k( 19) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 21) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0208333 k( 23) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0208333 k( 25) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0208333 k( 27) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0208333 k( 29) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0208333 k( 31) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 33) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 35) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 37) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0208333 k( 39) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 41) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0208333 k( 43) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0208333 k( 45) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0208333 k( 47) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0208333 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 51) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 53) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0208333 k( 55) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0208333 k( 57) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0208333 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 61) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0208333 k( 63) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 65) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0208333 k( 67) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 114079 G-vectors FFT dimensions: ( 72, 72, 100) Smooth grid: 56123 G-vectors FFT dimensions: ( 54, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 412, 48) NL pseudopotentials 0.60 Mb ( 206, 192) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.02 Mb ( 3169) G-vector shells 0.01 Mb ( 1558) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 412, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.28 Mb ( 192, 2, 48) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 39.98247, renormalised to 40.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -109.64863174 Ry Harris-Foulkes estimate = -110.73872078 Ry estimated scf accuracy < 1.38397773 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 4.1 total cpu time spent up to now is 44.5 secs total energy = -109.37100829 Ry Harris-Foulkes estimate = -111.58308390 Ry estimated scf accuracy < 6.13397480 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 60.0 secs total energy = -110.41285513 Ry Harris-Foulkes estimate = -110.44207874 Ry estimated scf accuracy < 0.06579136 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.5 total cpu time spent up to now is 75.1 secs total energy = -110.43662029 Ry Harris-Foulkes estimate = -110.44351977 Ry estimated scf accuracy < 0.01681644 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 86.6 secs total energy = -110.43921399 Ry Harris-Foulkes estimate = -110.44032526 Ry estimated scf accuracy < 0.00279851 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.00E-06, avg # of iterations = 7.5 total cpu time spent up to now is 107.3 secs total energy = -110.44029545 Ry Harris-Foulkes estimate = -110.44039620 Ry estimated scf accuracy < 0.00024417 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.10E-07, avg # of iterations = 6.5 total cpu time spent up to now is 126.2 secs total energy = -110.44037240 Ry Harris-Foulkes estimate = -110.44039180 Ry estimated scf accuracy < 0.00004292 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.07E-07, avg # of iterations = 4.6 total cpu time spent up to now is 143.2 secs total energy = -110.44038966 Ry Harris-Foulkes estimate = -110.44039189 Ry estimated scf accuracy < 0.00000652 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 4.0 total cpu time spent up to now is 157.8 secs total energy = -110.44039108 Ry Harris-Foulkes estimate = -110.44039144 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 4.9 total cpu time spent up to now is 177.5 secs total energy = -110.44039153 Ry Harris-Foulkes estimate = -110.44039171 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.7 total cpu time spent up to now is 188.9 secs total energy = -110.44039160 Ry Harris-Foulkes estimate = -110.44039161 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 6.0 total cpu time spent up to now is 210.4 secs total energy = -110.44039163 Ry Harris-Foulkes estimate = -110.44039163 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 2.2 total cpu time spent up to now is 220.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6993 PWs) bands (ev): -6.1454 -6.1454 -5.7633 -5.7633 2.1213 2.1213 2.6554 2.6554 3.1802 3.1802 3.5758 3.5758 4.1310 4.1310 4.4395 4.4395 4.7362 4.7362 5.0208 5.0208 5.9820 5.9820 6.6941 6.6941 6.7669 6.7669 7.2700 7.2700 7.3439 7.3439 7.9974 7.9974 8.6371 8.6371 9.0355 9.0355 9.3377 9.3377 9.3684 9.3684 9.5229 9.5229 9.7209 9.7210 10.3353 10.3354 10.3798 10.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2223 ( 7012 PWs) bands (ev): -6.0555 -6.0555 -5.8649 -5.8649 2.2404 2.2404 2.5072 2.5072 3.5237 3.5237 3.6718 3.6718 4.0114 4.0114 4.4832 4.4832 4.5090 4.5090 4.6587 4.6587 6.2646 6.2646 6.8197 6.8197 6.8380 6.8380 6.9002 6.9002 7.4710 7.4710 7.8703 7.8703 8.6294 8.6294 8.7864 8.7864 9.4588 9.4588 9.4893 9.4893 9.5865 9.5865 9.9283 9.9283 10.0344 10.0344 10.5271 10.5629 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316-0.0000 ( 6981 PWs) bands (ev): -6.1100 -6.1100 -5.7315 -5.7315 2.2243 2.2243 2.8141 2.8141 3.3148 3.3148 3.7327 3.7327 4.0929 4.0929 4.2558 4.2558 4.6642 4.6642 5.0537 5.0537 6.4300 6.4300 6.6891 6.6891 6.9618 6.9618 7.3749 7.3749 7.4084 7.4084 7.9945 7.9945 8.7582 8.7582 8.8343 8.8343 9.0518 9.0518 9.0741 9.0741 9.2599 9.2599 9.2892 9.2892 9.8670 9.8670 9.8831 9.8831 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 0.9998 0.9998 0.9511 0.9511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2316 0.2223 ( 7011 PWs) bands (ev): -6.0210 -6.0210 -5.8322 -5.8322 2.3507 2.3507 2.6461 2.6461 3.6432 3.6432 3.8429 3.8429 4.0605 4.0605 4.3293 4.3293 4.5130 4.5130 4.5944 4.5944 6.5367 6.5367 6.8204 6.8204 7.0294 7.0294 7.0723 7.0723 7.5402 7.5402 7.8619 7.8619 8.5911 8.5911 8.6197 8.6197 9.1659 9.1659 9.2919 9.2919 9.3609 9.3609 9.5908 9.5908 9.7706 9.7707 9.8064 9.8065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632-0.0000 ( 7000 PWs) bands (ev): -6.0364 -6.0364 -5.6658 -5.6658 2.5875 2.5875 3.0932 3.0932 3.6388 3.6388 3.7142 3.7142 4.1412 4.1412 4.5520 4.5520 4.6035 4.6035 5.1354 5.1354 6.5227 6.5227 6.9566 6.9566 7.2401 7.2401 7.5787 7.5787 7.7249 7.7249 7.9022 7.9022 8.0185 8.0185 8.1096 8.1096 8.1697 8.1697 8.5263 8.5263 8.8543 8.8543 9.2028 9.2028 9.5540 9.5540 9.7924 9.7925 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 0.8169 0.8169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4632 0.2223 ( 7006 PWs) bands (ev): -5.9492 -5.9492 -5.7643 -5.7643 2.7034 2.7034 2.9785 2.9785 3.7560 3.7560 4.0788 4.0788 4.1848 4.1848 4.4339 4.4339 4.4995 4.4995 4.7073 4.7073 6.6999 6.6999 6.9613 6.9613 7.1730 7.1730 7.2246 7.2246 7.8138 7.8138 7.8433 7.8433 7.9468 7.9468 8.0911 8.0911 8.4656 8.4656 8.5879 8.5879 8.6914 8.6914 9.0602 9.0602 9.8229 9.8229 10.2529 10.2530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6949-0.0000 ( 7023 PWs) bands (ev): -5.9795 -5.9795 -5.6158 -5.6158 3.1650 3.1650 3.3076 3.3076 3.4984 3.4984 4.3204 4.3204 4.4085 4.4085 4.5430 4.5430 4.7877 4.7877 5.2061 5.2061 6.3168 6.3168 6.8126 6.8126 7.0709 7.0709 7.1990 7.1990 7.4013 7.4013 7.7048 7.7048 7.7568 7.7568 7.9442 7.9442 8.0563 8.0563 8.2997 8.2997 8.7947 8.7947 8.8669 8.8669 9.3818 9.3818 9.5431 9.5431 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 0.9972 0.9972 0.6387 0.6387 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6949 0.2223 ( 7018 PWs) bands (ev): -5.8939 -5.8939 -5.7125 -5.7125 3.2548 3.2548 3.3430 3.3430 3.7087 3.7087 4.2880 4.2880 4.4501 4.4501 4.5379 4.5379 4.6880 4.6880 4.8460 4.8460 6.4480 6.4480 6.7329 6.7329 6.9992 6.9992 7.1181 7.1181 7.4766 7.4766 7.5203 7.5203 7.7612 7.7612 7.9625 7.9625 8.1914 8.1914 8.4256 8.4256 8.4955 8.4955 8.6850 8.6850 9.8134 9.8134 10.1517 10.1518 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9265 0.0000 ( 7018 PWs) bands (ev): -5.9609 -5.9609 -5.5998 -5.5998 3.2829 3.2829 3.4863 3.4863 3.7580 3.7580 4.3064 4.3064 4.4949 4.4949 4.7414 4.7414 4.8823 4.8823 5.2261 5.2261 6.1207 6.1207 6.3470 6.3470 6.9446 6.9446 7.1567 7.1567 7.4549 7.4549 7.5870 7.5870 7.6558 7.6558 7.6751 7.6751 8.0543 8.0543 8.2857 8.2857 8.6200 8.6200 8.7631 8.7631 9.3210 9.3210 10.0703 10.0703 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9265 0.2223 ( 7018 PWs) bands (ev): -5.8760 -5.8760 -5.6958 -5.6958 3.5407 3.5407 3.5915 3.5915 3.7244 3.7244 4.2447 4.2447 4.5468 4.5468 4.6763 4.6763 4.8309 4.8309 4.8939 4.8939 6.1818 6.1818 6.2906 6.2906 6.9896 6.9896 7.1264 7.1264 7.3923 7.3923 7.5091 7.5091 7.5412 7.5412 7.8324 7.8324 8.0006 8.0006 8.3672 8.3672 8.4930 8.4930 8.7077 8.7077 9.7364 9.7364 10.4473 10.4475 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1950-0.0000 ( 6981 PWs) bands (ev): -6.1100 -6.1100 -5.7315 -5.7315 2.2243 2.2243 2.8141 2.8141 3.3148 3.3148 3.7327 3.7327 4.0929 4.0929 4.2558 4.2558 4.6642 4.6642 5.0537 5.0537 6.4300 6.4300 6.6891 6.6891 6.9618 6.9618 7.3749 7.3749 7.4084 7.4084 7.9945 7.9945 8.7582 8.7582 8.8343 8.8343 9.0518 9.0518 9.0741 9.0741 9.2599 9.2599 9.2892 9.2892 9.8670 9.8670 9.8831 9.8831 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 0.9998 0.9998 0.9511 0.9511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1950 0.2223 ( 7011 PWs) bands (ev): -6.0210 -6.0210 -5.8322 -5.8322 2.3507 2.3507 2.6461 2.6461 3.6432 3.6432 3.8429 3.8429 4.0605 4.0605 4.3293 4.3293 4.5130 4.5130 4.5944 4.5944 6.5367 6.5367 6.8204 6.8204 7.0294 7.0294 7.0723 7.0723 7.5402 7.5402 7.8619 7.8619 8.5911 8.5911 8.6197 8.6197 9.1659 9.1659 9.2919 9.2919 9.3609 9.3609 9.5908 9.5908 9.7706 9.7706 9.8064 9.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4266-0.0000 ( 7011 PWs) bands (ev): -6.0371 -6.0371 -5.6659 -5.6659 2.5490 2.5490 3.0566 3.0566 3.6149 3.6149 3.7286 3.7286 4.1360 4.1360 4.5543 4.5543 4.5909 4.5909 5.1359 5.1359 6.6032 6.6032 7.0257 7.0257 7.3562 7.3562 7.5658 7.5658 7.6700 7.6700 7.9478 7.9478 8.0593 8.0593 8.0684 8.0684 8.2315 8.2315 8.5281 8.5281 9.0017 9.0017 9.2851 9.2851 9.4575 9.4575 9.9989 9.9990 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4266 0.2223 ( 6994 PWs) bands (ev): -5.9498 -5.9498 -5.7646 -5.7646 2.6617 2.6617 2.9356 2.9356 3.7517 3.7517 4.0984 4.0984 4.1820 4.1820 4.4303 4.4303 4.4826 4.4826 4.7068 4.7068 6.7778 6.7778 7.0279 7.0279 7.1588 7.1588 7.2958 7.2958 7.8379 7.8379 7.8631 7.8631 7.9886 7.9886 8.0601 8.0601 8.5650 8.5650 8.6325 8.6325 8.7648 8.7648 9.1401 9.1401 9.6918 9.6918 10.1516 10.1516 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6582-0.0000 ( 7011 PWs) bands (ev): -5.9783 -5.9783 -5.6141 -5.6141 3.1115 3.1115 3.2151 3.2151 3.4354 3.4354 4.3924 4.3924 4.3995 4.3995 4.5858 4.5858 4.7538 4.7538 5.2058 5.2058 6.1936 6.1936 6.8238 6.8238 7.3358 7.3358 7.3619 7.3619 7.4170 7.4170 7.5799 7.5799 7.9123 7.9123 7.9680 7.9680 8.1274 8.1274 8.3842 8.3842 8.8835 8.8835 8.9134 8.9134 9.1993 9.1993 9.5718 9.5718 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 0.3437 0.3437 0.0548 0.0548 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6582 0.2223 ( 7029 PWs) bands (ev): -5.8926 -5.8926 -5.7109 -5.7109 3.1615 3.1615 3.2490 3.2490 3.6790 3.6790 4.3061 4.3061 4.5036 4.5036 4.5349 4.5349 4.6703 4.6703 4.8892 4.8892 6.3619 6.3619 6.7287 6.7287 7.1373 7.1373 7.2028 7.2028 7.5182 7.5182 7.5483 7.5483 7.9059 7.9059 8.0736 8.0736 8.2548 8.2548 8.3936 8.3936 8.4989 8.4989 8.7497 8.7497 9.7976 9.7976 10.0872 10.0872 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.8898-0.0000 ( 7022 PWs) bands (ev): -5.9609 -5.9609 -5.5998 -5.5998 3.2876 3.2876 3.4867 3.4867 3.7457 3.7457 4.3629 4.3629 4.4940 4.4940 4.6735 4.6735 4.8779 4.8779 5.2250 5.2250 6.1077 6.1077 6.3572 6.3572 7.0549 7.0549 7.1593 7.1593 7.4690 7.4690 7.5751 7.5751 7.6064 7.6064 7.6372 7.6372 8.1163 8.1163 8.2177 8.2177 8.6297 8.6297 8.8941 8.8941 9.2159 9.2159 9.8023 9.8023 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 0.1933 0.1933 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.8898 0.2223 ( 7025 PWs) bands (ev): -5.8760 -5.8760 -5.6958 -5.6958 3.5236 3.5236 3.6214 3.6214 3.7083 3.7083 4.2895 4.2895 4.5437 4.5437 4.6254 4.6254 4.8220 4.8220 4.9026 4.9026 6.1497 6.1497 6.2898 6.2898 7.0403 7.0403 7.1571 7.1571 7.3959 7.3959 7.5296 7.5296 7.5734 7.5734 7.8594 7.8594 7.9654 7.9654 8.2607 8.2607 8.5064 8.5064 8.7040 8.7040 9.7855 9.7855 10.3056 10.3057 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7315 0.0000 ( 7005 PWs) bands (ev): -5.9812 -5.9812 -5.6182 -5.6182 3.2626 3.2626 3.4622 3.4622 3.5946 3.5946 4.1528 4.1528 4.4211 4.4211 4.5261 4.5261 4.8164 4.8164 5.2050 5.2050 6.4949 6.4949 6.7435 6.7435 6.8716 6.8716 7.0458 7.0458 7.3651 7.3651 7.5241 7.5241 7.7898 7.7898 7.8620 7.8620 7.9541 7.9541 8.1609 8.1609 8.6675 8.6675 9.0182 9.0182 9.1125 9.1125 9.9745 9.9745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7315 0.2223 ( 7017 PWs) bands (ev): -5.8958 -5.8958 -5.7147 -5.7147 3.4282 3.4282 3.4999 3.4999 3.7511 3.7511 4.2075 4.2075 4.3744 4.3744 4.5323 4.5323 4.7096 4.7096 4.7831 4.7831 6.5523 6.5523 6.7127 6.7127 6.8517 6.8517 7.0762 7.0762 7.3678 7.3678 7.4652 7.4652 7.6178 7.6178 7.8516 7.8516 8.1183 8.1183 8.3213 8.3213 8.5263 8.5263 8.5779 8.5779 9.8001 9.8001 10.4235 10.4236 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4999 0.0000 ( 7009 PWs) bands (ev): -6.0346 -6.0346 -5.6653 -5.6653 2.6874 2.6874 3.1951 3.1951 3.6678 3.6678 3.7124 3.7124 4.1359 4.1359 4.5518 4.5518 4.6252 4.6252 5.1340 5.1340 6.3219 6.3219 6.8489 6.8489 7.0387 7.0387 7.5260 7.5260 7.6226 7.6226 7.7397 7.7397 8.0709 8.0709 8.1644 8.1644 8.2324 8.2324 8.2746 8.2746 8.9823 8.9823 9.0431 9.0431 9.4924 9.4924 9.7558 9.7558 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4999 0.2223 ( 7006 PWs) bands (ev): -5.9477 -5.9477 -5.7635 -5.7635 2.8140 2.8140 3.0959 3.0959 3.7633 3.7633 4.0366 4.0366 4.1774 4.1774 4.4321 4.4321 4.5299 4.5299 4.7211 4.7211 6.5156 6.5156 6.8375 6.8375 7.0584 7.0584 7.1509 7.1509 7.6219 7.6219 7.7736 7.7736 7.9232 7.9232 8.1631 8.1631 8.3658 8.3658 8.4531 8.4531 8.7243 8.7243 8.9293 8.9293 10.0065 10.0065 10.1132 10.1132 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 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2682 0.0000 ( 6993 PWs) bands (ev): -6.1036 -6.1036 -5.7266 -5.7266 2.2240 2.2240 2.9007 2.9007 3.3953 3.3953 3.6061 3.6061 4.1684 4.1684 4.2120 4.2120 4.6549 4.6549 5.0559 5.0559 6.3119 6.3119 6.5628 6.5628 6.8645 6.8645 7.3959 7.3959 7.4036 7.4036 7.9209 7.9209 8.4963 8.4963 8.8870 8.8870 8.9316 8.9316 8.9975 8.9975 9.1553 9.1553 9.3991 9.3991 10.0928 10.0928 10.2973 10.2974 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 0.2878 0.2878 0.0150 0.0150 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2682 0.2223 ( 7010 PWs) bands (ev): -6.0149 -6.0149 -5.8269 -5.8269 2.3647 2.3647 2.6977 2.6977 3.6355 3.6355 3.8722 3.8722 4.0495 4.0495 4.2913 4.2913 4.5537 4.5537 4.6056 4.6056 6.3845 6.3845 6.5798 6.5798 6.9990 6.9990 7.1988 7.1988 7.5210 7.5210 7.7223 7.7223 8.4703 8.4703 8.5536 8.5536 9.0491 9.0491 9.1503 9.1503 9.3278 9.3278 9.4993 9.4993 10.0359 10.0359 10.2631 10.2633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0366 0.0000 ( 6987 PWs) bands (ev): -6.1404 -6.1404 -5.7594 -5.7594 2.0929 2.0929 2.7211 2.7211 3.2449 3.2449 3.5032 3.5032 4.0897 4.0897 4.4256 4.4256 4.7179 4.7179 5.0227 5.0227 6.1364 6.1364 6.4366 6.4366 6.7400 6.7400 7.2789 7.2789 7.3381 7.3381 7.9893 7.9893 8.5147 8.5147 9.0837 9.0837 9.3540 9.3540 9.3858 9.3858 9.5710 9.5710 9.7369 9.7369 10.2456 10.2456 10.3622 10.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0366 0.2223 ( 7009 PWs) bands (ev): -6.0508 -6.0508 -5.8607 -5.8607 2.2259 2.2259 2.5339 2.5339 3.5377 3.5377 3.6949 3.6949 3.9747 3.9747 4.4916 4.4916 4.5022 4.5022 4.6420 4.6420 6.2599 6.2599 6.5675 6.5675 6.8136 6.8136 7.0845 7.0845 7.4345 7.4345 7.8052 7.8052 8.5632 8.5632 8.7828 8.7828 9.4701 9.4701 9.5022 9.5022 9.6557 9.6557 9.9331 9.9331 10.0622 10.0622 10.5336 10.5338 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3900-0.0000 ( 7000 PWs) bands (ev): -6.0364 -6.0364 -5.6658 -5.6658 2.5875 2.5875 3.0932 3.0932 3.6388 3.6388 3.7142 3.7142 4.1412 4.1412 4.5520 4.5520 4.6035 4.6035 5.1354 5.1354 6.5227 6.5227 6.9566 6.9566 7.2401 7.2401 7.5787 7.5787 7.7249 7.7249 7.9022 7.9022 8.0185 8.0185 8.1096 8.1096 8.1697 8.1697 8.5263 8.5263 8.8543 8.8543 9.2028 9.2028 9.5540 9.5540 9.7924 9.7925 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 0.8169 0.8169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3900 0.2223 ( 7006 PWs) bands (ev): -5.9492 -5.9492 -5.7643 -5.7643 2.7034 2.7034 2.9785 2.9785 3.7560 3.7560 4.0788 4.0788 4.1848 4.1848 4.4339 4.4339 4.4995 4.4995 4.7073 4.7073 6.6999 6.6999 6.9613 6.9613 7.1730 7.1730 7.2246 7.2246 7.8138 7.8138 7.8433 7.8433 7.9468 7.9468 8.0911 8.0911 8.4656 8.4656 8.5879 8.5879 8.6914 8.6914 9.0602 9.0602 9.8229 9.8229 10.2530 10.2532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6216-0.0000 ( 7011 PWs) bands (ev): -5.9783 -5.9783 -5.6141 -5.6141 3.1115 3.1115 3.2151 3.2151 3.4354 3.4354 4.3924 4.3924 4.3995 4.3995 4.5858 4.5858 4.7538 4.7538 5.2058 5.2058 6.1936 6.1936 6.8238 6.8238 7.3358 7.3358 7.3619 7.3619 7.4170 7.4170 7.5799 7.5799 7.9123 7.9123 7.9680 7.9680 8.1274 8.1274 8.3842 8.3842 8.8835 8.8835 8.9134 8.9134 9.1993 9.1993 9.5718 9.5718 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 0.3437 0.3437 0.0548 0.0548 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6216 0.2223 ( 7029 PWs) bands (ev): -5.8926 -5.8926 -5.7109 -5.7109 3.1615 3.1615 3.2490 3.2490 3.6790 3.6790 4.3061 4.3061 4.5036 4.5036 4.5349 4.5349 4.6703 4.6703 4.8892 4.8892 6.3619 6.3619 6.7287 6.7287 7.1373 7.1373 7.2028 7.2028 7.5182 7.5182 7.5483 7.5483 7.9059 7.9059 8.0736 8.0736 8.2548 8.2548 8.3936 8.3936 8.4989 8.4989 8.7497 8.7497 9.7976 9.7976 10.0872 10.0872 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8532-0.0000 ( 7019 PWs) bands (ev): -5.9609 -5.9609 -5.5998 -5.5998 3.2925 3.2925 3.4871 3.4871 3.7336 3.7336 4.4765 4.4765 4.4922 4.4922 4.5482 4.5482 4.8752 4.8752 5.2240 5.2240 6.0963 6.0963 6.3679 6.3679 7.1606 7.1606 7.2127 7.2127 7.4810 7.4810 7.4940 7.4940 7.5834 7.5834 7.5970 7.5970 8.1562 8.1562 8.1809 8.1809 8.6441 8.6441 9.0776 9.0776 9.1430 9.1430 9.4877 9.4877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8532 0.2223 ( 7024 PWs) bands (ev): -5.8760 -5.8760 -5.6958 -5.6958 3.5131 3.5131 3.6583 3.6583 3.6791 3.6791 4.3527 4.3527 4.5438 4.5438 4.5518 4.5518 4.8172 4.8172 4.9077 4.9077 6.1242 6.1242 6.2846 6.2846 7.0828 7.0828 7.1940 7.1940 7.3996 7.3996 7.5515 7.5515 7.6335 7.6335 7.8433 7.8433 7.9567 7.9567 8.1603 8.1603 8.5022 8.5022 8.6989 8.6989 9.8910 9.8910 10.1115 10.1115 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0848-0.0000 ( 7018 PWs) bands (ev): -5.9824 -5.9824 -5.6200 -5.6200 3.3435 3.3435 3.6600 3.6600 3.6723 3.6723 3.9267 3.9267 4.4281 4.4281 4.5273 4.5273 4.8312 4.8312 5.2027 5.2027 6.5853 6.5853 6.6767 6.6767 6.8185 6.8185 6.9647 6.9647 7.3255 7.3255 7.3644 7.3644 7.7905 7.7905 7.8127 7.8127 7.8918 7.8918 8.0962 8.0962 8.6259 8.6259 8.8377 8.8377 9.2755 9.2755 10.2039 10.2039 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 0.9380 0.9380 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0848 0.2223 ( 7019 PWs) bands (ev): -5.8971 -5.8971 -5.7163 -5.7163 3.6125 3.6125 3.6655 3.6655 3.7743 3.7743 4.0437 4.0437 4.3311 4.3311 4.5050 4.5050 4.7141 4.7141 4.7545 4.7545 6.5612 6.5612 6.6755 6.6755 6.8522 6.8522 7.1079 7.1079 7.2427 7.2427 7.4214 7.4214 7.5327 7.5327 7.7920 7.7920 8.0588 8.0588 8.2301 8.2301 8.5058 8.5058 8.5228 8.5228 9.8746 9.8746 10.4748 10.4748 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5365 0.0000 ( 7018 PWs) bands (ev): -6.0328 -6.0328 -5.6649 -5.6649 2.8007 2.8007 3.3306 3.3306 3.5971 3.5971 3.8268 3.8268 4.0832 4.0832 4.5061 4.5061 4.6846 4.6846 5.1327 5.1327 6.0858 6.0858 6.8014 6.8014 6.9636 6.9636 7.3292 7.3292 7.3993 7.3993 7.6319 7.6319 7.9997 7.9997 8.0368 8.0368 8.3923 8.3923 8.4215 8.4215 8.8542 8.8542 9.2615 9.2615 9.3268 9.3268 10.0022 10.0022 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 0.8179 0.8179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5365 0.2223 ( 7009 PWs) bands (ev): -5.9462 -5.9462 -5.7627 -5.7627 2.9448 2.9448 3.2441 3.2441 3.7489 3.7489 4.0171 4.0171 4.1421 4.1421 4.3668 4.3668 4.6003 4.6003 4.7409 4.7409 6.3099 6.3099 6.7526 6.7526 6.9228 6.9228 7.0697 7.0697 7.3986 7.3986 7.6981 7.6981 7.9443 7.9443 8.0343 8.0343 8.4560 8.4560 8.5413 8.5413 8.6791 8.6791 8.8933 8.8933 9.8942 9.8943 10.3361 10.3361 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 0.2029 0.2029 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3049 0.0000 ( 6998 PWs) bands (ev): -6.0944 -6.0944 -5.7197 -5.7197 2.2314 2.2314 3.0436 3.0436 3.4599 3.4599 3.4901 3.4901 4.2068 4.2068 4.2398 4.2398 4.6237 4.6237 5.0595 5.0595 5.8491 5.8491 6.7371 6.7371 6.8044 6.8044 7.2354 7.2354 7.3795 7.3795 7.7743 7.7743 8.1246 8.1246 8.9268 8.9268 9.0465 9.0465 9.1172 9.1172 9.3093 9.3093 9.5159 9.5159 9.9717 9.9717 10.2833 10.2833 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 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3049 0.2223 ( 6993 PWs) bands (ev): -6.0062 -6.0062 -5.8193 -5.8193 2.3898 2.3898 2.7705 2.7705 3.6028 3.6028 3.8766 3.8766 4.1120 4.1120 4.2896 4.2896 4.5300 4.5300 4.6638 4.6638 6.0361 6.0361 6.4265 6.4265 7.0430 7.0430 7.2013 7.2013 7.3913 7.3913 7.5170 7.5170 8.3484 8.3484 8.6223 8.6223 9.0449 9.0449 9.1556 9.1556 9.3591 9.3591 9.5403 9.5403 10.1429 10.1429 10.2649 10.2649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0733 0.0000 ( 7012 PWs) bands (ev): -6.1286 -6.1286 -5.7499 -5.7499 2.0486 2.0486 2.8621 2.8621 3.3510 3.3510 3.3904 3.3904 4.0356 4.0356 4.3928 4.3928 4.6745 4.6745 5.0277 5.0277 5.9727 5.9727 6.5090 6.5090 6.6104 6.6104 7.1702 7.1702 7.3229 7.3229 7.9091 7.9091 8.2285 8.2285 9.2930 9.2930 9.4410 9.4410 9.4694 9.4694 9.7478 9.7478 9.7980 9.7980 10.0061 10.0061 10.4008 10.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0733 0.2223 ( 6994 PWs) bands (ev): -6.0395 -6.0395 -5.8505 -5.8505 2.2042 2.2042 2.5830 2.5830 3.5041 3.5041 3.8291 3.8291 3.9103 3.9103 4.4581 4.4581 4.5489 4.5489 4.6054 4.6054 6.0618 6.0618 6.3045 6.3045 6.9221 6.9221 7.1888 7.1888 7.3063 7.3063 7.5791 7.5791 8.4893 8.4893 8.8732 8.8732 9.5045 9.5045 9.5612 9.5612 9.7901 9.7901 9.9442 9.9442 10.1250 10.1250 10.4076 10.4083 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 0.5258 0.5258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1584-0.0000 ( 6993 PWs) bands (ev): -6.1036 -6.1036 -5.7266 -5.7266 2.2240 2.2240 2.9007 2.9007 3.3953 3.3953 3.6061 3.6061 4.1684 4.1684 4.2120 4.2120 4.6549 4.6549 5.0559 5.0559 6.3119 6.3119 6.5628 6.5628 6.8645 6.8645 7.3959 7.3959 7.4036 7.4036 7.9209 7.9209 8.4963 8.4963 8.8870 8.8870 8.9316 8.9316 8.9975 8.9975 9.1553 9.1553 9.3991 9.3991 10.0927 10.0927 10.2974 10.2975 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 0.2878 0.2878 0.0150 0.0150 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1584 0.2223 ( 7010 PWs) bands (ev): -6.0149 -6.0149 -5.8269 -5.8269 2.3647 2.3647 2.6977 2.6977 3.6355 3.6355 3.8722 3.8722 4.0495 4.0495 4.2913 4.2913 4.5537 4.5537 4.6056 4.6056 6.3845 6.3845 6.5798 6.5798 6.9990 6.9990 7.1988 7.1988 7.5210 7.5210 7.7223 7.7223 8.4703 8.4703 8.5536 8.5536 9.0491 9.0491 9.1503 9.1503 9.3278 9.3278 9.4993 9.4993 10.0359 10.0359 10.2631 10.2633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5850-0.0000 ( 7023 PWs) bands (ev): -5.9795 -5.9795 -5.6158 -5.6158 3.1650 3.1650 3.3076 3.3076 3.4984 3.4984 4.3204 4.3204 4.4085 4.4085 4.5430 4.5430 4.7877 4.7877 5.2061 5.2061 6.3168 6.3168 6.8126 6.8126 7.0709 7.0709 7.1990 7.1990 7.4013 7.4013 7.7048 7.7048 7.7568 7.7568 7.9442 7.9442 8.0563 8.0563 8.2997 8.2997 8.7947 8.7947 8.8669 8.8669 9.3818 9.3818 9.5431 9.5431 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 0.9972 0.9972 0.6387 0.6387 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5850 0.2223 ( 7018 PWs) bands (ev): -5.8939 -5.8939 -5.7125 -5.7125 3.2548 3.2548 3.3430 3.3430 3.7087 3.7087 4.2880 4.2880 4.4501 4.4501 4.5379 4.5379 4.6880 4.6880 4.8460 4.8460 6.4480 6.4480 6.7329 6.7329 6.9992 6.9992 7.1181 7.1181 7.4766 7.4766 7.5203 7.5203 7.7612 7.7612 7.9625 7.9625 8.1914 8.1914 8.4256 8.4256 8.4955 8.4955 8.6850 8.6850 9.8134 9.8134 10.1517 10.1518 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8166-0.0000 ( 7022 PWs) bands (ev): -5.9609 -5.9609 -5.5998 -5.5998 3.2876 3.2876 3.4867 3.4867 3.7457 3.7457 4.3629 4.3629 4.4940 4.4940 4.6735 4.6735 4.8779 4.8779 5.2250 5.2250 6.1077 6.1077 6.3572 6.3572 7.0549 7.0549 7.1593 7.1593 7.4690 7.4690 7.5751 7.5751 7.6064 7.6064 7.6372 7.6372 8.1163 8.1163 8.2177 8.2177 8.6297 8.6297 8.8941 8.8941 9.2159 9.2159 9.8023 9.8023 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 0.1933 0.1933 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8166 0.2223 ( 7025 PWs) bands (ev): -5.8760 -5.8760 -5.6958 -5.6958 3.5236 3.5236 3.6214 3.6214 3.7083 3.7083 4.2895 4.2895 4.5437 4.5437 4.6254 4.6254 4.8220 4.8220 4.9026 4.9026 6.1497 6.1497 6.2898 6.2898 7.0403 7.0403 7.1571 7.1571 7.3959 7.3959 7.5296 7.5296 7.5734 7.5734 7.8594 7.8594 7.9654 7.9654 8.2607 8.2607 8.5064 8.5064 8.7040 8.7040 9.7855 9.7855 10.3056 10.3057 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0482-0.0000 ( 7018 PWs) bands (ev): -5.9824 -5.9824 -5.6200 -5.6200 3.3435 3.3435 3.6600 3.6600 3.6723 3.6723 3.9267 3.9267 4.4281 4.4281 4.5273 4.5273 4.8312 4.8312 5.2027 5.2027 6.5853 6.5853 6.6767 6.6767 6.8185 6.8185 6.9647 6.9647 7.3255 7.3255 7.3644 7.3644 7.7905 7.7905 7.8127 7.8127 7.8918 7.8918 8.0962 8.0962 8.6259 8.6259 8.8377 8.8377 9.2755 9.2755 10.2039 10.2039 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 0.9380 0.9380 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0482 0.2223 ( 7019 PWs) bands (ev): -5.8971 -5.8971 -5.7163 -5.7163 3.6125 3.6125 3.6655 3.6655 3.7743 3.7743 4.0437 4.0437 4.3311 4.3311 4.5050 4.5050 4.7141 4.7141 4.7545 4.7545 6.5612 6.5612 6.6755 6.6755 6.8522 6.8522 7.1079 7.1079 7.2427 7.2427 7.4214 7.4214 7.5327 7.5327 7.7920 7.7920 8.0588 8.0588 8.2301 8.2301 8.5058 8.5058 8.5228 8.5228 9.8746 9.8746 10.4748 10.4748 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2798-0.0000 ( 7013 PWs) bands (ev): -6.0320 -6.0320 -5.6647 -5.6647 2.8532 2.8532 3.4161 3.4161 3.5429 3.5429 3.9318 3.9318 4.0019 4.0019 4.4702 4.4702 4.7227 4.7227 5.1323 5.1323 5.9749 5.9749 6.8009 6.8009 7.0380 7.0380 7.1126 7.1126 7.3270 7.3270 7.5944 7.5944 7.9480 7.9480 7.9799 7.9799 8.5006 8.5006 8.5841 8.5841 8.6868 8.6868 9.2535 9.2535 9.4414 9.4414 10.1863 10.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2798 0.2223 ( 7022 PWs) bands (ev): -5.9456 -5.9456 -5.7624 -5.7624 3.0083 3.0083 3.3226 3.3226 3.7257 3.7257 4.0272 4.0272 4.1112 4.1112 4.3215 4.3215 4.6441 4.6441 4.7445 4.7445 6.2166 6.2166 6.7595 6.7595 6.8182 6.8182 7.0524 7.0524 7.3068 7.3068 7.6638 7.6638 7.9427 7.9427 7.9915 7.9915 8.5129 8.5129 8.6145 8.6145 8.6339 8.6339 8.8890 8.8890 9.8834 9.8834 10.3684 10.3684 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 0.2578 0.2578 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3415 0.0000 ( 7004 PWs) bands (ev): -6.0878 -6.0878 -5.7148 -5.7148 2.2407 2.2407 3.2152 3.2152 3.3854 3.3854 3.4270 3.4270 4.2112 4.2112 4.4199 4.4199 4.5781 4.5781 5.0625 5.0625 5.4491 5.4491 6.7484 6.7484 7.0055 7.0055 7.0236 7.0236 7.3464 7.3464 7.6689 7.6689 7.8769 7.8769 8.8934 8.8934 9.2530 9.2530 9.4147 9.4147 9.4603 9.4603 9.5383 9.5383 9.8740 9.8740 10.0722 10.0722 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 0.2018 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3415 0.2223 ( 7006 PWs) bands (ev): -6.0001 -6.0001 -5.8139 -5.8139 2.4107 2.4107 2.8231 2.8231 3.5963 3.5963 3.7971 3.7971 4.2315 4.2315 4.3402 4.3402 4.5019 4.5019 4.7009 4.7009 5.7398 5.7398 6.3462 6.3462 6.9800 6.9800 7.2219 7.2219 7.2619 7.2619 7.4666 7.4666 8.2619 8.2619 8.6787 8.6787 9.1062 9.1062 9.2608 9.2608 9.4368 9.4368 9.5639 9.5639 10.0884 10.0884 10.1732 10.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1099 0.0000 ( 7008 PWs) bands (ev): -6.1166 -6.1166 -5.7403 -5.7403 2.0234 2.0234 3.0290 3.0290 3.2216 3.2216 3.3937 3.3937 4.2093 4.2093 4.3609 4.3609 4.6323 4.6323 5.0331 5.0331 5.4206 5.4206 6.5493 6.5493 6.9420 6.9420 6.9637 6.9637 7.3024 7.3024 7.7973 7.7973 7.9260 7.9260 9.5605 9.5605 9.6262 9.6262 9.6430 9.6430 9.7409 9.7409 9.8138 9.8138 10.0918 10.0918 10.3331 10.3332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1099 0.2223 ( 6996 PWs) bands (ev): -6.0281 -6.0281 -5.8403 -5.8403 2.1936 2.1936 2.6172 2.6172 3.4872 3.4872 3.7095 3.7095 4.1822 4.1822 4.4241 4.4241 4.5542 4.5542 4.6134 4.6134 5.6650 5.6650 6.1835 6.1835 7.0194 7.0194 7.1347 7.1347 7.3284 7.3284 7.3461 7.3461 8.4258 8.4258 9.0181 9.0181 9.5297 9.5297 9.6628 9.6628 9.8270 9.8270 9.9688 9.9688 10.1750 10.1750 10.3975 10.4013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1217-0.0000 ( 6998 PWs) bands (ev): -6.0944 -6.0944 -5.7197 -5.7197 2.2314 2.2314 3.0436 3.0436 3.4599 3.4599 3.4901 3.4901 4.2068 4.2068 4.2398 4.2398 4.6237 4.6237 5.0595 5.0595 5.8491 5.8491 6.7371 6.7371 6.8044 6.8044 7.2354 7.2354 7.3795 7.3795 7.7743 7.7743 8.1246 8.1246 8.9268 8.9268 9.0465 9.0465 9.1172 9.1172 9.3093 9.3093 9.5159 9.5159 9.9717 9.9717 10.2833 10.2834 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 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1217 0.2223 ( 6993 PWs) bands (ev): -6.0062 -6.0062 -5.8193 -5.8193 2.3898 2.3898 2.7705 2.7705 3.6028 3.6028 3.8766 3.8766 4.1120 4.1120 4.2896 4.2896 4.5300 4.5300 4.6638 4.6638 6.0361 6.0361 6.4265 6.4265 7.0430 7.0430 7.2013 7.2013 7.3913 7.3913 7.5170 7.5170 8.3484 8.3484 8.6223 8.6223 9.0449 9.0449 9.1556 9.1556 9.3591 9.3591 9.5403 9.5403 10.1429 10.1429 10.2649 10.2649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3534-0.0000 ( 7009 PWs) bands (ev): -6.0346 -6.0346 -5.6653 -5.6653 2.6874 2.6874 3.1951 3.1951 3.6678 3.6678 3.7124 3.7124 4.1359 4.1359 4.5518 4.5518 4.6252 4.6252 5.1340 5.1340 6.3219 6.3219 6.8489 6.8489 7.0387 7.0387 7.5260 7.5260 7.6226 7.6226 7.7397 7.7397 8.0709 8.0709 8.1644 8.1644 8.2324 8.2324 8.2746 8.2746 8.9823 8.9823 9.0431 9.0431 9.4924 9.4924 9.7558 9.7558 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3534 0.2223 ( 7006 PWs) bands (ev): -5.9477 -5.9477 -5.7635 -5.7635 2.8140 2.8140 3.0959 3.0959 3.7633 3.7633 4.0366 4.0366 4.1774 4.1774 4.4321 4.4321 4.5299 4.5299 4.7211 4.7211 6.5156 6.5156 6.8375 6.8375 7.0584 7.0584 7.1509 7.1509 7.6219 7.6219 7.7736 7.7736 7.9232 7.9232 8.1631 8.1631 8.3658 8.3658 8.4531 8.4531 8.7243 8.7243 8.9293 8.9293 10.0065 10.0065 10.1132 10.1132 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 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7800 0.0000 ( 7018 PWs) bands (ev): -5.9609 -5.9609 -5.5998 -5.5998 3.2829 3.2829 3.4863 3.4863 3.7580 3.7580 4.3064 4.3064 4.4949 4.4949 4.7414 4.7414 4.8823 4.8823 5.2261 5.2261 6.1207 6.1207 6.3470 6.3470 6.9446 6.9446 7.1567 7.1567 7.4549 7.4549 7.5870 7.5870 7.6558 7.6558 7.6751 7.6751 8.0543 8.0543 8.2857 8.2857 8.6200 8.6200 8.7631 8.7631 9.3210 9.3210 10.0703 10.0703 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7800 0.2223 ( 7018 PWs) bands (ev): -5.8760 -5.8760 -5.6958 -5.6958 3.5407 3.5407 3.5915 3.5915 3.7244 3.7244 4.2447 4.2447 4.5468 4.5468 4.6763 4.6763 4.8309 4.8309 4.8939 4.8939 6.1818 6.1818 6.2906 6.2906 6.9896 6.9896 7.1264 7.1264 7.3923 7.3923 7.5091 7.5091 7.5412 7.5412 7.8324 7.8324 8.0006 8.0006 8.3672 8.3672 8.4930 8.4930 8.7077 8.7077 9.7364 9.7364 10.4473 10.4474 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5484 0.0000 ( 7005 PWs) bands (ev): -5.9812 -5.9812 -5.6182 -5.6182 3.2626 3.2626 3.4622 3.4622 3.5946 3.5946 4.1528 4.1528 4.4211 4.4211 4.5261 4.5261 4.8164 4.8164 5.2050 5.2050 6.4949 6.4949 6.7435 6.7435 6.8716 6.8716 7.0458 7.0458 7.3651 7.3651 7.5241 7.5241 7.7898 7.7898 7.8620 7.8620 7.9541 7.9541 8.1609 8.1609 8.6675 8.6675 9.0182 9.0182 9.1125 9.1125 9.9745 9.9745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5484 0.2223 ( 7017 PWs) bands (ev): -5.8958 -5.8958 -5.7147 -5.7147 3.4282 3.4282 3.4999 3.4999 3.7511 3.7511 4.2075 4.2075 4.3744 4.3744 4.5323 4.5323 4.7096 4.7096 4.7831 4.7831 6.5523 6.5523 6.7127 6.7127 6.8517 6.8517 7.0762 7.0762 7.3678 7.3678 7.4652 7.4652 7.6178 7.6178 7.8516 7.8516 8.1183 8.1183 8.3213 8.3213 8.5263 8.5263 8.5779 8.5779 9.8001 9.8001 10.4234 10.4236 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3167 0.0000 ( 7018 PWs) bands (ev): -6.0328 -6.0328 -5.6649 -5.6649 2.8007 2.8007 3.3306 3.3306 3.5971 3.5971 3.8268 3.8268 4.0832 4.0832 4.5061 4.5061 4.6846 4.6846 5.1327 5.1327 6.0858 6.0858 6.8014 6.8014 6.9636 6.9636 7.3292 7.3292 7.3993 7.3993 7.6319 7.6319 7.9997 7.9997 8.0368 8.0368 8.3923 8.3923 8.4215 8.4215 8.8542 8.8542 9.2615 9.2615 9.3268 9.3268 10.0022 10.0022 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 0.8179 0.8179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3167 0.2223 ( 7009 PWs) bands (ev): -5.9462 -5.9462 -5.7627 -5.7627 2.9448 2.9448 3.2441 3.2441 3.7489 3.7489 4.0171 4.0171 4.1421 4.1421 4.3668 4.3668 4.6003 4.6003 4.7409 4.7409 6.3099 6.3099 6.7526 6.7526 6.9228 6.9228 7.0697 7.0697 7.3986 7.3986 7.6981 7.6981 7.9443 7.9443 8.0343 8.0343 8.4560 8.4560 8.5413 8.5413 8.6791 8.6791 8.8933 8.8933 9.8942 9.8943 10.3361 10.3361 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 0.2029 0.2029 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0851 0.0000 ( 7004 PWs) bands (ev): -6.0878 -6.0878 -5.7148 -5.7148 2.2407 2.2407 3.2152 3.2152 3.3854 3.3854 3.4270 3.4270 4.2112 4.2112 4.4199 4.4199 4.5781 4.5781 5.0625 5.0625 5.4491 5.4491 6.7484 6.7484 7.0055 7.0055 7.0236 7.0236 7.3464 7.3464 7.6689 7.6689 7.8769 7.8769 8.8934 8.8934 9.2530 9.2530 9.4147 9.4147 9.4603 9.4603 9.5383 9.5383 9.8740 9.8740 10.0722 10.0723 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 0.2018 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0851 0.2223 ( 7006 PWs) bands (ev): -6.0001 -6.0001 -5.8139 -5.8139 2.4107 2.4107 2.8231 2.8231 3.5963 3.5963 3.7971 3.7971 4.2315 4.2315 4.3402 4.3402 4.5019 4.5019 4.7009 4.7009 5.7398 5.7398 6.3462 6.3462 6.9800 6.9800 7.2219 7.2219 7.2619 7.2619 7.4666 7.4666 8.2619 8.2619 8.6787 8.6787 9.1062 9.1062 9.2608 9.2608 9.4368 9.4368 9.5639 9.5639 10.0884 10.0884 10.1732 10.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.7064 0.0000 ( 7016 PWs) bands (ev): -6.1117 -6.1117 -5.7364 -5.7364 2.0166 2.0166 3.1728 3.1728 3.1801 3.1801 3.2639 3.2639 4.3478 4.3478 4.4805 4.4805 4.6155 4.6155 5.0355 5.0355 5.0421 5.0421 6.5788 6.5788 6.8224 6.8224 7.1915 7.1915 7.2852 7.2852 7.7514 7.7514 7.7554 7.7554 9.6013 9.6013 9.7110 9.7110 9.7387 9.7387 9.8120 9.8120 9.8619 9.8619 10.1602 10.1602 10.2107 10.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.7064 0.2223 ( 7004 PWs) bands (ev): -6.0234 -6.0234 -5.8361 -5.8361 2.1916 2.1916 2.6278 2.6278 3.5095 3.5095 3.6237 3.6237 4.3864 4.3864 4.4124 4.4124 4.5382 4.5382 4.6062 4.6062 5.4467 5.4467 6.1453 6.1453 6.9195 6.9195 7.2317 7.2317 7.2671 7.2671 7.3490 7.3490 8.3829 8.3829 9.0922 9.0922 9.5221 9.5221 9.7178 9.7178 9.8041 9.8041 10.0327 10.0327 10.1290 10.1290 10.3955 10.3959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8747 ev ! total energy = -110.44039163 Ry Harris-Foulkes estimate = -110.44039163 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 14.79148127 Ry hartree contribution = 18.67490655 Ry xc contribution = -55.73710919 Ry ewald contribution = -88.16937191 Ry smearing contrib. (-TS) = -0.00029835 Ry convergence has been achieved in 13 iterations Writing output data file Zr3AlN.save init_run : 10.98s CPU 11.14s WALL ( 1 calls) electrons : 206.26s CPU 208.42s WALL ( 1 calls) Called by init_run: wfcinit : 10.51s CPU 10.60s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 180.58s CPU 182.48s WALL ( 13 calls) sum_band : 24.56s CPU 24.73s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.12s WALL ( 14 calls) newd : 0.88s CPU 0.90s WALL ( 14 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.64s WALL ( 1836 calls) cegterg : 174.00s CPU 175.48s WALL ( 884 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.15s WALL ( 884 calls) addusdens : 0.66s CPU 0.68s WALL ( 13 calls) Called by *egterg: h_psi : 134.54s CPU 135.63s WALL ( 4641 calls) s_psi : 6.40s CPU 6.43s WALL ( 4641 calls) g_psi : 0.27s CPU 0.24s WALL ( 3689 calls) cdiaghg : 27.10s CPU 27.49s WALL ( 4573 calls) cegterg:over : 5.04s CPU 5.07s WALL ( 3689 calls) cegterg:upda : 4.80s CPU 4.74s WALL ( 3689 calls) cegterg:last : 1.58s CPU 1.62s WALL ( 1013 calls) cdiaghg:chol : 1.54s CPU 1.65s WALL ( 4573 calls) cdiaghg:inve : 1.07s CPU 1.01s WALL ( 4573 calls) cdiaghg:para : 1.71s CPU 1.63s WALL ( 9146 calls) Called by h_psi: h_psi:vloc : 121.32s CPU 122.28s WALL ( 4641 calls) h_psi:vnl : 12.90s CPU 13.02s WALL ( 4641 calls) add_vuspsi : 6.05s CPU 6.17s WALL ( 4641 calls) General routines calbec : 8.72s CPU 8.72s WALL ( 5525 calls) fft : 0.23s CPU 0.21s WALL ( 418 calls) ffts : 0.06s CPU 0.04s WALL ( 108 calls) fftw : 129.42s CPU 130.37s WALL ( 666460 calls) interpolate : 0.10s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 30.36s CPU 30.79s WALL ( 666986 calls) PWSCF : 3m42.35s CPU 3m46.99s WALL This run was terminated on: 19:34: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=