Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:17:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 32 9 1900 1129 179 Max 47 33 10 1905 1153 184 Sum 1665 1187 349 68441 41087 6557 bravais-lattice index = 14 lattice parameter (alat) = 7.8558 a.u. unit-cell volume = 1117.2301 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.855780 celldm(2)= 1.431238 celldm(3)= 1.610137 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 1.431238 0.000000 ) a(3) = ( 0.000000 0.000000 1.610137 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.698696 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621065 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.0000000 ) ( 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 ) ( -0.8050684 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8050684 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8050684 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8050684 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1552663), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3105326), wk = 0.0104167 k( 4) = ( 0.0000000 0.1746739 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1746739 0.1552663), wk = 0.0416667 k( 6) = ( 0.0000000 0.1746739 -0.3105326), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3493479 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3493479 0.1552663), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3493479 -0.3105326), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1552663), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3105326), wk = 0.0208333 k( 13) = ( 0.1666667 0.1746739 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1746739 0.1552663), wk = 0.0833333 k( 15) = ( 0.1666667 0.1746739 -0.3105326), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3493479 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3493479 0.1552663), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3493479 -0.3105326), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1552663), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3105326), wk = 0.0208333 k( 22) = ( 0.3333333 0.1746739 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1746739 0.1552663), wk = 0.0833333 k( 24) = ( 0.3333333 0.1746739 -0.3105326), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3493479 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3493479 0.1552663), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3493479 -0.3105326), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1552663), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3105326), wk = 0.0104167 k( 31) = ( -0.5000000 0.1746739 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1746739 0.1552663), wk = 0.0416667 k( 33) = ( -0.5000000 0.1746739 -0.3105326), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3493479 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3493479 0.1552663), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3493479 -0.3105326), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 68441 G-vectors FFT dimensions: ( 40, 60, 64) Smooth grid: 41087 G-vectors FFT dimensions: ( 36, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 296, 82) NL pseudopotentials 0.53 Mb ( 148, 234) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1902) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 296, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.59 Mb ( 234, 2, 82) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 67.96352, renormalised to 68.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 47.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 13.5 secs total energy = -549.17648026 Ry Harris-Foulkes estimate = -552.04157736 Ry estimated scf accuracy < 3.35089898 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 6.9 total cpu time spent up to now is 27.0 secs total energy = -537.63327299 Ry Harris-Foulkes estimate = -567.21996220 Ry estimated scf accuracy < 206.42660085 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 5.2 total cpu time spent up to now is 39.3 secs total energy = -551.66532716 Ry Harris-Foulkes estimate = -551.74386764 Ry estimated scf accuracy < 0.56057092 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 1.8 total cpu time spent up to now is 45.1 secs total energy = -551.62974395 Ry Harris-Foulkes estimate = -551.68973661 Ry estimated scf accuracy < 0.45307482 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.5 secs total energy = -551.61557586 Ry Harris-Foulkes estimate = -551.64185261 Ry estimated scf accuracy < 0.15371416 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.9 total cpu time spent up to now is 56.9 secs total energy = -551.61999019 Ry Harris-Foulkes estimate = -551.62723683 Ry estimated scf accuracy < 0.03923585 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 4.3 total cpu time spent up to now is 65.1 secs total energy = -551.62643558 Ry Harris-Foulkes estimate = -551.62671227 Ry estimated scf accuracy < 0.00089763 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 5.9 total cpu time spent up to now is 77.6 secs total energy = -551.62686918 Ry Harris-Foulkes estimate = -551.62696834 Ry estimated scf accuracy < 0.00075806 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 83.0 secs total energy = -551.62686993 Ry Harris-Foulkes estimate = -551.62689612 Ry estimated scf accuracy < 0.00013085 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.1 total cpu time spent up to now is 89.0 secs total energy = -551.62688461 Ry Harris-Foulkes estimate = -551.62688497 Ry estimated scf accuracy < 0.00000108 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.4 total cpu time spent up to now is 101.1 secs total energy = -551.62688660 Ry Harris-Foulkes estimate = -551.62688687 Ry estimated scf accuracy < 0.00000085 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.4 total cpu time spent up to now is 107.7 secs total energy = -551.62688668 Ry Harris-Foulkes estimate = -551.62688671 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 114.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5129 PWs) bands (ev): -17.9266 -17.9266 -17.8585 -17.8585 -4.6972 -4.6972 -4.4769 -4.4769 -2.8954 -2.8954 -2.5718 -2.5718 -2.5507 -2.5507 -2.3330 -2.3330 -0.1087 -0.1087 1.1995 1.1995 4.9214 4.9214 6.4133 6.4133 6.5255 6.5255 6.7736 6.7736 7.2213 7.2213 7.3062 7.3062 7.7161 7.7161 7.7876 7.7876 7.8317 7.8317 7.8970 7.8970 7.9715 7.9715 8.2189 8.2189 8.2877 8.2877 8.2880 8.2880 8.5647 8.5647 8.7543 8.7543 9.0095 9.0095 9.0807 9.0807 9.0998 9.0998 9.1047 9.1047 9.1818 9.1818 9.3818 9.3818 9.5243 9.5243 9.8911 9.8911 10.2037 10.2037 10.3965 10.3965 10.4533 10.4533 11.8500 11.8500 12.1180 12.1180 12.2012 12.2012 13.0653 13.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1553 ( 5110 PWs) bands (ev): -17.9167 -17.9167 -17.8685 -17.8685 -4.6668 -4.6668 -4.5106 -4.5106 -2.8506 -2.8506 -2.6171 -2.6171 -2.5234 -2.5234 -2.3902 -2.3902 0.0785 0.0785 0.9777 0.9777 5.1831 5.1831 6.2649 6.2649 6.5098 6.5098 6.9843 6.9843 7.1362 7.1362 7.3574 7.3574 7.6561 7.6561 7.7909 7.7909 7.8191 7.8191 7.9244 7.9244 8.0155 8.0155 8.1519 8.1519 8.2915 8.2915 8.3964 8.3964 8.5169 8.5169 8.5839 8.5839 8.6892 8.6892 8.9104 8.9104 9.0575 9.0575 9.0943 9.0943 9.1438 9.1438 9.3765 9.3765 9.7899 9.7899 9.9137 9.9137 10.1780 10.1780 10.5767 10.5767 11.3980 11.3980 11.6261 11.6261 11.6495 11.6495 11.7839 11.7839 12.9066 12.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 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 0.0000-0.3105 ( 5142 PWs) bands (ev): -17.8927 -17.8927 -17.8927 -17.8927 -4.5903 -4.5903 -4.5903 -4.5903 -2.7355 -2.7355 -2.7355 -2.7355 -2.4686 -2.4686 -2.4686 -2.4686 0.5128 0.5128 0.5128 0.5128 5.7321 5.7321 5.7321 5.7321 6.7798 6.7798 6.7798 6.7798 7.4984 7.4984 7.4984 7.4984 7.6495 7.6495 7.6495 7.6495 7.7075 7.7075 7.7075 7.7075 8.1426 8.1426 8.1426 8.1426 8.3739 8.3739 8.3739 8.3739 8.5040 8.5040 8.5040 8.5040 8.5544 8.5544 8.5544 8.5544 9.0697 9.0697 9.0697 9.0697 9.1609 9.1609 9.1609 9.1609 10.0718 10.0718 10.0718 10.0718 10.8606 10.8606 10.8606 10.8606 11.0852 11.0852 11.0852 11.0852 11.6486 11.6486 11.6486 11.6486 12.9771 12.9771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1287 0.1287 0.1287 0.1287 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 0.1747-0.0000 ( 5117 PWs) bands (ev): -17.9254 -17.9254 -17.8588 -17.8588 -4.6941 -4.6941 -4.5076 -4.5076 -2.8926 -2.8926 -2.6749 -2.6749 -2.5620 -2.5620 -2.3386 -2.3386 0.1780 0.1780 1.3087 1.3087 4.8054 4.8054 6.3643 6.3643 6.4760 6.4760 6.5613 6.5613 6.9249 6.9249 7.2794 7.2794 7.7042 7.7042 7.7456 7.7456 7.8586 7.8586 7.9323 7.9323 8.0213 8.0213 8.2287 8.2287 8.2459 8.2459 8.3261 8.3261 8.4383 8.4383 8.5937 8.5937 8.7655 8.7655 9.0634 9.0634 9.1207 9.1207 9.1280 9.1280 9.1774 9.1774 9.3201 9.3201 9.4064 9.4064 9.7107 9.7107 10.3111 10.3111 10.7018 10.7018 11.5440 11.5440 12.2824 12.2824 12.4092 12.4092 12.5491 12.5491 12.9448 12.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1747 0.1553 ( 5122 PWs) bands (ev): -17.9157 -17.9157 -17.8686 -17.8686 -4.6690 -4.6690 -4.5360 -4.5360 -2.8636 -2.8636 -2.7029 -2.7029 -2.5370 -2.5370 -2.3778 -2.3778 0.3236 0.3236 1.1096 1.1096 5.0691 5.0691 6.2978 6.2978 6.4610 6.4610 6.6725 6.6725 7.0339 7.0339 7.0931 7.0931 7.6523 7.6523 7.6956 7.6956 7.7918 7.7918 7.8564 7.8564 8.1363 8.1363 8.1911 8.1911 8.3270 8.3270 8.3514 8.3514 8.4135 8.4135 8.5679 8.5679 8.6061 8.6061 8.8896 8.8896 9.0402 9.0402 9.1076 9.1076 9.1509 9.1509 9.2407 9.2407 9.8608 9.8608 10.0252 10.0252 10.4092 10.4092 10.6680 10.6680 11.6268 11.6268 11.7201 11.7201 11.9795 11.9795 12.1912 12.1912 13.2734 13.2734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8195 0.8195 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 0.1747-0.3105 ( 5134 PWs) bands (ev): -17.8922 -17.8922 -17.8922 -17.8922 -4.6042 -4.6042 -4.6042 -4.6042 -2.7869 -2.7869 -2.7869 -2.7869 -2.4596 -2.4596 -2.4596 -2.4596 0.6904 0.6904 0.6904 0.6904 5.7061 5.7061 5.7061 5.7061 6.7300 6.7300 6.7300 6.7300 7.0301 7.0301 7.0301 7.0301 7.5756 7.5756 7.5756 7.5756 7.7357 7.7357 7.7357 7.7357 8.1879 8.1879 8.1879 8.1879 8.4098 8.4098 8.4098 8.4098 8.4961 8.4961 8.4961 8.4961 8.5387 8.5387 8.5387 8.5387 9.0639 9.0639 9.0639 9.0639 9.1543 9.1543 9.1543 9.1543 10.6318 10.6318 10.6318 10.6318 10.7578 10.7578 10.7578 10.7578 10.9991 10.9991 10.9991 10.9991 11.6270 11.6270 11.6270 11.6270 13.3824 13.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3493 0.0000 ( 5132 PWs) bands (ev): -17.9242 -17.9242 -17.8591 -17.8591 -4.6889 -4.6889 -4.5408 -4.5408 -2.8766 -2.8766 -2.7757 -2.7757 -2.5733 -2.5733 -2.3444 -2.3444 0.4794 0.4794 1.4086 1.4086 4.6985 4.6985 6.1185 6.1185 6.3212 6.3212 6.5863 6.5863 6.6498 6.6498 7.2484 7.2484 7.7314 7.7314 7.8050 7.8050 7.8571 7.8571 7.9555 7.9555 8.0363 8.0363 8.2176 8.2176 8.2452 8.2452 8.3357 8.3357 8.3990 8.3990 8.4888 8.4888 8.6286 8.6286 9.0569 9.0569 9.1095 9.1095 9.1424 9.1424 9.1493 9.1493 9.1800 9.1800 9.3717 9.3717 9.5580 9.5580 10.6658 10.6658 11.0666 11.0666 12.3107 12.3107 12.8130 12.8130 12.8200 12.8200 13.0023 13.0023 13.3103 13.3103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3493 0.1553 ( 5136 PWs) bands (ev): -17.9147 -17.9147 -17.8687 -17.8687 -4.6701 -4.6701 -4.5630 -4.5630 -2.8695 -2.8695 -2.7847 -2.7847 -2.5433 -2.5433 -2.3729 -2.3729 0.5799 0.5799 1.2400 1.2400 4.9530 4.9530 6.3088 6.3088 6.3609 6.3609 6.4172 6.4172 6.7085 6.7085 7.0489 7.0489 7.6881 7.6881 7.7260 7.7260 7.7575 7.7575 7.8602 7.8602 8.1291 8.1291 8.1767 8.1767 8.2453 8.2453 8.3622 8.3622 8.4075 8.4075 8.5448 8.5448 8.6315 8.6315 8.8322 8.8322 9.0245 9.0245 9.1188 9.1188 9.1659 9.1659 9.2089 9.2089 9.7857 9.7857 9.9029 9.9029 10.7594 10.7594 11.0400 11.0400 11.7598 11.7598 11.9265 11.9265 12.2442 12.2442 12.4351 12.4351 13.3164 13.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3493-0.3105 ( 5132 PWs) bands (ev): -17.8917 -17.8917 -17.8917 -17.8917 -4.6184 -4.6184 -4.6184 -4.6184 -2.8326 -2.8326 -2.8326 -2.8326 -2.4523 -2.4523 -2.4523 -2.4523 0.8735 0.8735 0.8735 0.8735 5.6701 5.6701 5.6701 5.6701 6.6483 6.6483 6.6483 6.6483 6.6892 6.6892 6.6892 6.6892 7.5734 7.5734 7.5734 7.5734 7.7586 7.7586 7.7586 7.7586 8.1068 8.1068 8.1068 8.1068 8.4074 8.4074 8.4074 8.4074 8.4903 8.4903 8.4903 8.4903 8.6090 8.6090 8.6090 8.6090 9.0591 9.0591 9.0591 9.0591 9.1657 9.1657 9.1657 9.1657 10.6658 10.6658 10.6658 10.6658 10.8988 10.8988 10.8988 10.8988 11.2813 11.2813 11.2813 11.2813 11.5207 11.5207 11.5207 11.5207 13.6170 13.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 5134 PWs) bands (ev): -17.9132 -17.9132 -17.8540 -17.8540 -4.7012 -4.7012 -4.5151 -4.5151 -2.8677 -2.8677 -2.6546 -2.6546 -2.5695 -2.5695 -2.4396 -2.4396 0.1246 0.1246 1.3150 1.3150 5.1607 5.1607 6.1216 6.1216 6.1781 6.1781 6.6629 6.6629 7.0523 7.0523 7.3808 7.3808 7.6666 7.6666 7.7582 7.7582 7.8804 7.8804 7.8935 7.8935 8.0826 8.0826 8.1046 8.1046 8.2727 8.2727 8.4980 8.4980 8.5734 8.5734 8.7338 8.7338 8.8160 8.8160 8.9124 8.9124 9.0812 9.0812 9.1417 9.1417 9.1598 9.1598 9.4002 9.4002 9.5297 9.5297 9.6856 9.6856 10.1895 10.1895 10.5731 10.5731 10.8752 10.8752 11.0676 11.0676 11.2559 11.2559 11.5568 11.5568 13.0518 13.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000 0.1553 ( 5134 PWs) bands (ev): -17.9045 -17.9045 -17.8627 -17.8627 -4.6770 -4.6770 -4.5451 -4.5451 -2.8422 -2.8422 -2.6453 -2.6453 -2.6027 -2.6027 -2.4553 -2.4553 0.2926 0.2926 1.1203 1.1203 5.2850 5.2850 6.0016 6.0016 6.4014 6.4014 6.6179 6.6179 7.1807 7.1807 7.3044 7.3044 7.6214 7.6214 7.6941 7.6941 7.8721 7.8721 7.9256 7.9256 8.0182 8.0182 8.0856 8.0856 8.3248 8.3248 8.5051 8.5051 8.6064 8.6064 8.6665 8.6665 8.7303 8.7303 8.9023 8.9023 8.9549 8.9549 9.0907 9.0907 9.1013 9.1013 9.4000 9.4000 9.5139 9.5139 10.0362 10.0362 10.0582 10.0582 10.3893 10.3893 10.7785 10.7785 11.2425 11.2425 11.6850 11.6850 11.8651 11.8651 13.0248 13.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6691 0.6691 0.2871 0.2871 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 = 0.1667-0.0000-0.3105 ( 5108 PWs) bands (ev): -17.8837 -17.8837 -17.8836 -17.8836 -4.6149 -4.6149 -4.6131 -4.6131 -2.8004 -2.8004 -2.6867 -2.6867 -2.6000 -2.6000 -2.4709 -2.4709 0.6868 0.6868 0.7016 0.7016 5.6159 5.6159 5.6314 5.6314 6.6479 6.6479 6.6807 6.6807 7.2416 7.2416 7.2666 7.2666 7.5554 7.5554 7.5709 7.5709 7.9090 7.9090 7.9205 7.9205 8.0450 8.0450 8.0550 8.0550 8.4284 8.4284 8.4607 8.4607 8.6012 8.6012 8.6159 8.6159 8.6596 8.6596 8.6740 8.6740 9.0318 9.0318 9.0431 9.0431 9.1266 9.1266 9.1575 9.1575 9.8482 9.8482 9.8689 9.8689 10.3025 10.3025 10.3233 10.3233 10.9615 10.9615 10.9704 10.9704 12.2488 12.2488 12.2643 12.2643 12.5794 12.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1747-0.0000 ( 5130 PWs) bands (ev): -17.9121 -17.9121 -17.8542 -17.8542 -4.6988 -4.6988 -4.5385 -4.5385 -2.8649 -2.8649 -2.6995 -2.6995 -2.6192 -2.6192 -2.4368 -2.4368 0.3435 0.3435 1.3768 1.3768 5.0457 5.0457 5.9871 5.9871 6.2495 6.2495 6.6885 6.6885 6.8985 6.8985 7.3373 7.3373 7.6614 7.6614 7.7702 7.7702 7.8728 7.8728 7.9676 7.9676 8.0084 8.0084 8.1740 8.1740 8.2501 8.2501 8.3796 8.3796 8.4760 8.4760 8.5901 8.5901 8.7762 8.7762 8.8151 8.8151 9.0981 9.0981 9.1612 9.1612 9.1875 9.1875 9.3040 9.3040 9.4164 9.4164 9.5607 9.5607 10.6018 10.6018 10.7850 10.7850 11.0345 11.0345 11.2859 11.2859 11.9204 11.9204 12.1259 12.1259 12.9440 12.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1747 0.1553 ( 5131 PWs) bands (ev): -17.9036 -17.9036 -17.8627 -17.8627 -4.6783 -4.6783 -4.5643 -4.5643 -2.8558 -2.8558 -2.7023 -2.7023 -2.6160 -2.6160 -2.4517 -2.4517 0.4798 0.4798 1.2051 1.2051 5.2119 5.2119 5.9675 5.9675 6.3615 6.3615 6.6263 6.6263 6.9987 6.9987 7.2317 7.2317 7.6499 7.6499 7.6856 7.6856 7.7984 7.7984 7.9275 7.9275 8.0175 8.0175 8.1824 8.1824 8.2944 8.2944 8.3820 8.3820 8.4482 8.4482 8.6222 8.6222 8.7364 8.7364 8.8736 8.8736 8.9435 8.9435 9.0936 9.0936 9.1126 9.1126 9.2803 9.2803 9.4641 9.4641 9.9362 9.9362 10.4128 10.4128 10.6709 10.6709 11.0304 11.0304 11.5214 11.5214 11.7598 11.7598 12.5726 12.5726 12.6794 12.6794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 = 0.1667 0.1747-0.3105 ( 5138 PWs) bands (ev): -17.8832 -17.8832 -17.8832 -17.8832 -4.6246 -4.6246 -4.6234 -4.6234 -2.8388 -2.8388 -2.7284 -2.7284 -2.5950 -2.5950 -2.4683 -2.4683 0.8154 0.8154 0.8334 0.8334 5.6279 5.6279 5.6384 5.6384 6.5954 6.5954 6.6216 6.6216 7.0719 7.0719 7.0865 7.0865 7.5574 7.5574 7.5693 7.5693 7.8123 7.8123 7.8258 7.8258 8.1123 8.1123 8.1244 8.1244 8.3147 8.3147 8.3400 8.3400 8.5493 8.5493 8.5762 8.5762 8.6778 8.6778 8.6815 8.6815 9.0269 9.0269 9.0396 9.0396 9.1188 9.1188 9.1308 9.1308 9.8669 9.8669 9.8955 9.8955 10.8008 10.8008 10.8035 10.8035 11.1549 11.1549 11.1568 11.1568 11.6660 11.6660 11.6706 11.6706 13.2025 13.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3493 0.0000 ( 5110 PWs) bands (ev): -17.9109 -17.9109 -17.8544 -17.8544 -4.6950 -4.6950 -4.5638 -4.5638 -2.8599 -2.8599 -2.7585 -2.7585 -2.6429 -2.6429 -2.4388 -2.4388 0.5699 0.5699 1.4296 1.4296 4.9396 4.9396 6.0230 6.0230 6.0945 6.0945 6.7095 6.7095 6.8359 6.8359 7.1819 7.1819 7.6608 7.6608 7.8436 7.8436 7.8932 7.8932 7.9634 7.9634 8.1028 8.1028 8.1425 8.1425 8.2094 8.2094 8.2806 8.2806 8.3794 8.3794 8.4943 8.4943 8.7731 8.7731 8.7968 8.7968 9.1045 9.1045 9.1827 9.1827 9.1895 9.1895 9.2333 9.2333 9.3377 9.3377 9.4261 9.4261 10.7785 10.7785 10.9272 10.9272 11.4497 11.4497 11.6051 11.6051 12.2931 12.2931 12.4522 12.4522 13.1097 13.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3493 0.1553 ( 5142 PWs) bands (ev): -17.9027 -17.9027 -17.8627 -17.8627 -4.6787 -4.6787 -4.5848 -4.5848 -2.8712 -2.8712 -2.7551 -2.7551 -2.6218 -2.6218 -2.4509 -2.4509 0.6712 0.6712 1.2851 1.2851 5.1361 5.1361 6.0483 6.0483 6.1975 6.1975 6.6345 6.6345 6.8847 6.8847 7.0565 7.0565 7.6903 7.6903 7.7146 7.7146 7.7443 7.7443 7.9161 7.9161 8.1094 8.1094 8.1786 8.1786 8.2356 8.2356 8.3116 8.3116 8.3306 8.3306 8.5744 8.5744 8.7721 8.7721 8.8423 8.8423 8.9277 8.9277 9.1009 9.1009 9.1242 9.1242 9.2433 9.2433 9.4411 9.4411 9.8499 9.8499 10.4974 10.4974 10.9071 10.9071 11.1868 11.1868 11.8519 11.8519 12.2076 12.2076 12.2252 12.2252 13.1600 13.1600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3493-0.3105 ( 5112 PWs) bands (ev): -17.8827 -17.8827 -17.8827 -17.8827 -4.6345 -4.6345 -4.6339 -4.6339 -2.8748 -2.8748 -2.7667 -2.7667 -2.5906 -2.5906 -2.4652 -2.4652 0.9438 0.9438 0.9650 0.9650 5.6563 5.6563 5.6600 5.6600 6.5756 6.5756 6.5910 6.5910 6.8418 6.8418 6.8500 6.8500 7.5498 7.5498 7.5607 7.5607 7.7922 7.7922 7.8081 7.8081 8.0902 8.0902 8.1509 8.1509 8.2127 8.2127 8.3079 8.3079 8.5136 8.5136 8.5454 8.5454 8.6964 8.6964 8.6975 8.6975 9.0325 9.0325 9.0354 9.0354 9.1223 9.1223 9.1315 9.1315 9.9054 9.9054 9.9352 9.9352 10.9540 10.9540 10.9606 10.9606 11.2409 11.2409 11.2507 11.2507 11.7109 11.7109 11.7120 11.7120 13.8123 13.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 = 0.3333-0.0000-0.0000 ( 5160 PWs) bands (ev): -17.8827 -17.8827 -17.8483 -17.8483 -4.7114 -4.7114 -4.6100 -4.6100 -2.8750 -2.8750 -2.7346 -2.7346 -2.6805 -2.6805 -2.5269 -2.5269 0.7063 0.7063 1.5096 1.5096 5.1971 5.1971 5.3977 5.3977 5.8445 5.8445 6.7857 6.7857 7.0155 7.0155 7.1736 7.1736 7.7222 7.7222 7.7561 7.7561 7.7990 7.7990 7.8938 7.8938 8.1671 8.1671 8.2117 8.2117 8.2401 8.2401 8.3201 8.3201 8.3837 8.3837 8.5740 8.5740 8.6009 8.6009 8.7491 8.7491 8.9022 8.9022 9.1669 9.1669 9.2107 9.2107 9.3665 9.3665 9.4891 9.4891 9.6509 9.6509 9.8637 9.8637 10.2452 10.2452 10.4130 10.4130 10.9815 10.9815 11.4912 11.4912 11.8133 11.8133 13.7020 13.7020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.1553 ( 5141 PWs) bands (ev): -17.8777 -17.8777 -17.8533 -17.8533 -4.7023 -4.7023 -4.6306 -4.6306 -2.8862 -2.8862 -2.7766 -2.7766 -2.6351 -2.6351 -2.5082 -2.5082 0.8331 0.8331 1.4091 1.4091 4.9939 4.9939 5.2520 5.2520 6.1615 6.1615 6.8149 6.8149 6.9844 6.9844 7.2597 7.2597 7.5843 7.5843 7.6959 7.6959 7.8211 7.8211 7.8526 7.8526 8.0409 8.0409 8.1009 8.1009 8.3156 8.3156 8.4919 8.4919 8.5359 8.5359 8.6609 8.6609 8.7334 8.7334 8.7872 8.7872 8.8581 8.8581 9.0860 9.0860 9.1051 9.1051 9.2477 9.2477 9.3846 9.3846 9.6700 9.6700 10.1784 10.1784 10.2972 10.2972 10.6001 10.6001 11.0104 11.0104 11.5175 11.5175 11.7539 11.7539 13.5046 13.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 = 0.3333-0.0000-0.3105 ( 5132 PWs) bands (ev): -17.8655 -17.8655 -17.8655 -17.8655 -4.6731 -4.6731 -4.6711 -4.6711 -2.8854 -2.8854 -2.8205 -2.8205 -2.5842 -2.5842 -2.5054 -2.5054 1.1260 1.1260 1.1406 1.1406 4.9790 4.9790 4.9874 4.9874 6.6406 6.6406 6.6536 6.6536 7.0714 7.0714 7.0911 7.0911 7.5921 7.5921 7.5988 7.5988 7.8716 7.8716 7.8841 7.8841 7.9362 7.9362 7.9546 7.9546 8.4991 8.4991 8.5292 8.5292 8.6810 8.6810 8.7165 8.7165 8.8500 8.8500 8.8834 8.8834 8.9789 8.9789 8.9834 8.9834 9.1170 9.1170 9.1397 9.1397 9.2316 9.2316 9.2679 9.2679 10.4460 10.4460 10.4461 10.4461 11.0476 11.0476 11.0625 11.0625 11.4928 11.4928 11.5108 11.5108 13.3060 13.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1747-0.0000 ( 5134 PWs) bands (ev): -17.8819 -17.8819 -17.8483 -17.8483 -4.7106 -4.7106 -4.6203 -4.6203 -2.8741 -2.8741 -2.7515 -2.7515 -2.6870 -2.6870 -2.5464 -2.5464 0.7700 0.7700 1.4578 1.4578 5.2914 5.2914 5.5757 5.5757 5.7382 5.7382 6.8934 6.8934 7.0201 7.0201 7.3558 7.3558 7.6916 7.6916 7.7054 7.7054 7.8100 7.8100 7.9161 7.9161 8.1008 8.1008 8.1469 8.1469 8.1820 8.1820 8.2727 8.2727 8.3281 8.3281 8.5834 8.5834 8.5967 8.5967 8.6990 8.6990 8.9227 8.9227 9.1909 9.1909 9.2386 9.2386 9.3666 9.3666 9.4646 9.4646 9.7650 9.7650 9.8466 9.8466 10.2625 10.2625 10.6774 10.6774 11.2387 11.2387 11.4895 11.4895 11.8700 11.8700 12.9343 12.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1747 0.1553 ( 5140 PWs) bands (ev): -17.8770 -17.8770 -17.8532 -17.8532 -4.7022 -4.7022 -4.6384 -4.6384 -2.8909 -2.8909 -2.7779 -2.7779 -2.6542 -2.6542 -2.5282 -2.5282 0.8791 0.8791 1.3744 1.3744 5.1172 5.1172 5.3734 5.3734 6.1644 6.1644 6.9257 6.9257 6.9990 6.9990 7.3355 7.3355 7.5616 7.5616 7.6892 7.6892 7.8273 7.8273 7.8502 7.8502 7.9799 7.9799 8.0885 8.0885 8.2730 8.2730 8.4162 8.4162 8.5103 8.5103 8.6366 8.6366 8.6872 8.6872 8.7439 8.7439 8.8336 8.8336 9.0891 9.0891 9.1250 9.1250 9.2526 9.2526 9.3608 9.3608 9.7051 9.7051 10.1728 10.1728 10.4092 10.4092 10.7659 10.7659 11.1297 11.1297 11.5483 11.5483 11.8948 11.8948 13.0116 13.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 = 0.3333 0.1747-0.3105 ( 5140 PWs) bands (ev): -17.8651 -17.8651 -17.8650 -17.8650 -4.6758 -4.6758 -4.6744 -4.6744 -2.8968 -2.8968 -2.8107 -2.8107 -2.6186 -2.6186 -2.5175 -2.5175 1.1298 1.1298 1.1476 1.1476 5.1244 5.1244 5.1305 5.1305 6.7008 6.7008 6.7060 6.7060 7.0981 7.0981 7.1218 7.1218 7.5634 7.5634 7.5725 7.5725 7.8680 7.8680 7.8827 7.8827 7.9502 7.9502 7.9715 7.9715 8.4590 8.4590 8.4623 8.4623 8.6056 8.6056 8.6058 8.6058 8.8094 8.8094 8.8338 8.8338 8.9607 8.9607 8.9659 8.9659 9.0912 9.0912 9.0977 9.0977 9.2762 9.2762 9.2845 9.2845 10.5644 10.5644 10.5827 10.5827 11.0947 11.0947 11.0962 11.0962 11.6021 11.6021 11.6085 11.6085 13.0983 13.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3493 0.0000 ( 5124 PWs) bands (ev): -17.8811 -17.8811 -17.8482 -17.8482 -4.7094 -4.7094 -4.6313 -4.6313 -2.8793 -2.8793 -2.7635 -2.7635 -2.6908 -2.6908 -2.5642 -2.5642 0.8296 0.8296 1.4034 1.4034 5.5440 5.5440 5.6273 5.6273 5.6519 5.6519 7.0200 7.0200 7.1448 7.1448 7.2739 7.2739 7.6544 7.6544 7.7535 7.7535 7.8343 7.8343 7.9714 7.9714 8.0178 8.0178 8.0830 8.0830 8.1278 8.1278 8.2028 8.2028 8.3160 8.3160 8.5230 8.5230 8.5796 8.5796 8.7690 8.7690 8.9221 8.9221 9.2120 9.2120 9.2569 9.2569 9.3659 9.3659 9.5283 9.5283 9.6220 9.6220 9.8758 9.8758 10.2770 10.2770 10.8962 10.8962 11.3480 11.3480 11.4654 11.4654 12.0727 12.0727 13.0383 13.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3493 0.1553 ( 5142 PWs) bands (ev): -17.8763 -17.8763 -17.8530 -17.8530 -4.7020 -4.7020 -4.6467 -4.6467 -2.8993 -2.8993 -2.7754 -2.7754 -2.6734 -2.6734 -2.5453 -2.5453 0.9199 0.9199 1.3365 1.3365 5.2780 5.2780 5.5433 5.5433 6.1325 6.1325 6.9741 6.9741 7.1526 7.1526 7.2525 7.2525 7.5241 7.5241 7.7338 7.7338 7.8387 7.8387 7.8547 7.8547 7.9804 7.9804 8.0487 8.0487 8.2461 8.2461 8.3260 8.3260 8.4744 8.4744 8.5707 8.5707 8.6844 8.6844 8.7431 8.7431 8.7995 8.7995 9.0534 9.0534 9.1296 9.1296 9.2623 9.2623 9.3370 9.3370 9.6836 9.6836 10.0700 10.0700 10.5003 10.5003 10.9301 10.9301 11.1921 11.1921 11.6282 11.6282 12.2677 12.2677 13.1265 13.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1444 0.1444 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 = 0.3333-0.3493-0.3105 ( 5128 PWs) bands (ev): -17.8646 -17.8646 -17.8646 -17.8646 -4.6787 -4.6787 -4.6778 -4.6778 -2.9089 -2.9089 -2.7979 -2.7979 -2.6548 -2.6548 -2.5277 -2.5277 1.1285 1.1285 1.1492 1.1492 5.3217 5.3217 5.3239 5.3239 6.7340 6.7340 6.7365 6.7365 7.0891 7.0891 7.1143 7.1143 7.5422 7.5422 7.5515 7.5515 7.8657 7.8657 7.8819 7.8819 8.0123 8.0123 8.0348 8.0348 8.3815 8.3815 8.4076 8.4076 8.5082 8.5082 8.5557 8.5557 8.7164 8.7164 8.7258 8.7258 8.9300 8.9300 8.9314 8.9314 9.0442 9.0442 9.0569 9.0569 9.2979 9.2979 9.2989 9.2989 10.8037 10.8037 10.8279 10.8279 10.9015 10.9015 10.9019 10.9019 12.0607 12.0607 12.0620 12.0620 12.9054 12.9088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 5144 PWs) bands (ev): -17.8564 -17.8564 -17.8564 -17.8564 -4.6924 -4.6924 -4.6924 -4.6924 -2.8686 -2.8686 -2.8686 -2.8686 -2.5953 -2.5953 -2.5953 -2.5953 1.3320 1.3320 1.3320 1.3320 4.8550 4.8550 4.8550 4.8550 6.7890 6.7890 6.7890 6.7890 6.8376 6.8376 6.8376 6.8376 7.7052 7.7052 7.7052 7.7052 7.7679 7.7679 7.7679 7.7679 8.1796 8.1796 8.1796 8.1796 8.2944 8.2944 8.2944 8.2944 8.3503 8.3503 8.3503 8.3503 8.7468 8.7468 8.7468 8.7468 8.8748 8.8748 8.8748 8.8748 9.1897 9.1897 9.1897 9.1897 9.3127 9.3127 9.3127 9.3127 10.0922 10.0922 10.0922 10.0922 10.5674 10.5674 10.5674 10.5674 12.1182 12.1182 12.1182 12.1182 14.3444 14.3444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0321 0.0321 0.0321 0.0321 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 0.1553 ( 5160 PWs) bands (ev): -17.8564 -17.8564 -17.8564 -17.8564 -4.7006 -4.7006 -4.6985 -4.6985 -2.9125 -2.9125 -2.8688 -2.8688 -2.5859 -2.5859 -2.5395 -2.5395 1.3720 1.3720 1.3807 1.3807 4.6846 4.6846 4.6856 4.6856 6.5209 6.5209 6.5497 6.5497 7.2258 7.2258 7.2325 7.2325 7.5710 7.5710 7.6080 7.6080 7.7952 7.7952 7.8047 7.8047 8.0332 8.0332 8.0622 8.0622 8.3913 8.3913 8.4335 8.4335 8.5014 8.5014 8.5235 8.5235 8.7903 8.7903 8.8045 8.8045 8.9435 8.9435 8.9584 8.9584 9.1445 9.1445 9.1525 9.1525 9.2576 9.2576 9.2903 9.2903 10.1801 10.1801 10.1861 10.1861 10.7100 10.7100 10.7269 10.7269 11.8355 11.8355 11.8495 11.8495 13.5140 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.0000-0.3105 ( 5144 PWs) bands (ev): -17.8563 -17.8563 -17.8563 -17.8563 -4.7067 -4.7067 -4.7067 -4.7067 -2.9110 -2.9110 -2.9110 -2.9110 -2.5320 -2.5320 -2.5320 -2.5320 1.4245 1.4245 1.4245 1.4245 4.5067 4.5067 4.5067 4.5067 6.6114 6.6114 6.6114 6.6114 7.2018 7.2018 7.2018 7.2018 7.6263 7.6263 7.6263 7.6263 7.7758 7.7758 7.7758 7.7758 7.9210 7.9210 7.9210 7.9210 8.5256 8.5256 8.5256 8.5256 8.6711 8.6711 8.6711 8.6711 8.8632 8.8632 8.8632 8.8632 8.9884 8.9884 8.9884 8.9884 9.0394 9.0394 9.0394 9.0394 9.3418 9.3418 9.3418 9.3418 10.1891 10.1891 10.1891 10.1891 10.9972 10.9972 10.9972 10.9972 11.5445 11.5445 11.5445 11.5445 13.9113 13.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1747 0.0000 ( 5136 PWs) bands (ev): -17.8560 -17.8560 -17.8560 -17.8560 -4.6947 -4.6947 -4.6947 -4.6947 -2.8675 -2.8675 -2.8675 -2.8675 -2.6066 -2.6066 -2.6066 -2.6066 1.2526 1.2526 1.2526 1.2526 5.0830 5.0830 5.0830 5.0830 6.7167 6.7167 6.7167 6.7167 7.0659 7.0659 7.0659 7.0659 7.6924 7.6924 7.6924 7.6924 7.7693 7.7693 7.7693 7.7693 8.0720 8.0720 8.0720 8.0720 8.2178 8.2178 8.2178 8.2178 8.4143 8.4143 8.4143 8.4143 8.7040 8.7040 8.7040 8.7040 8.9014 8.9014 8.9014 8.9014 9.2358 9.2358 9.2358 9.2358 9.3277 9.3277 9.3277 9.3277 10.2418 10.2418 10.2418 10.2418 10.7990 10.7990 10.7990 10.7990 11.6710 11.6710 11.6710 11.6710 13.5709 13.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1747 0.1553 ( 5150 PWs) bands (ev): -17.8560 -17.8560 -17.8560 -17.8560 -4.7019 -4.7019 -4.6995 -4.6995 -2.9138 -2.9138 -2.8569 -2.8569 -2.6124 -2.6124 -2.5517 -2.5517 1.2856 1.2856 1.2979 1.2979 4.9149 4.9149 4.9227 4.9227 6.6821 6.6821 6.7129 6.7129 7.2482 7.2482 7.2494 7.2494 7.5451 7.5451 7.5879 7.5879 7.7929 7.7929 7.7960 7.7960 7.9697 7.9697 8.0148 8.0148 8.3857 8.3857 8.4368 8.4368 8.4888 8.4888 8.4954 8.4954 8.7123 8.7123 8.7337 8.7337 8.9309 8.9309 8.9560 8.9560 9.1988 9.1988 9.2057 9.2057 9.2629 9.2629 9.3046 9.3046 10.3335 10.3335 10.3364 10.3364 10.6104 10.6104 10.6231 10.6231 11.7843 11.7843 11.8021 11.8021 13.4850 13.4850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1747-0.3105 ( 5156 PWs) bands (ev): -17.8559 -17.8559 -17.8559 -17.8559 -4.7067 -4.7067 -4.7067 -4.7067 -2.9047 -2.9047 -2.9047 -2.9047 -2.5560 -2.5560 -2.5560 -2.5560 1.3332 1.3332 1.3332 1.3332 4.7604 4.7604 4.7604 4.7604 6.8238 6.8238 6.8238 6.8238 7.1867 7.1867 7.1867 7.1867 7.5761 7.5761 7.5761 7.5761 7.7884 7.7884 7.7884 7.7884 7.9200 7.9200 7.9200 7.9200 8.4901 8.4901 8.4901 8.4901 8.6201 8.6201 8.6201 8.6201 8.8279 8.8279 8.8279 8.8279 8.9838 8.9838 8.9838 8.9838 9.0772 9.0772 9.0772 9.0772 9.2912 9.2912 9.2912 9.2912 10.2952 10.2952 10.2952 10.2952 10.6560 10.6560 10.6560 10.6560 11.8486 11.8486 11.8486 11.8486 13.4526 13.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3493 0.0000 ( 5112 PWs) bands (ev): -17.8556 -17.8556 -17.8556 -17.8556 -4.6971 -4.6971 -4.6971 -4.6971 -2.8678 -2.8678 -2.8678 -2.8678 -2.6158 -2.6158 -2.6158 -2.6158 1.1759 1.1759 1.1759 1.1759 5.3392 5.3392 5.3392 5.3392 6.6351 6.6351 6.6351 6.6351 7.3394 7.3394 7.3394 7.3394 7.6807 7.6807 7.6807 7.6807 7.7826 7.7826 7.7826 7.7826 7.9241 7.9241 7.9241 7.9241 8.1561 8.1561 8.1561 8.1561 8.4803 8.4803 8.4803 8.4803 8.6756 8.6756 8.6756 8.6756 8.9282 8.9282 8.9282 8.9282 9.2827 9.2827 9.2827 9.2827 9.3323 9.3323 9.3323 9.3323 10.4115 10.4115 10.4115 10.4115 11.0030 11.0030 11.0030 11.0030 11.2190 11.2190 11.2190 11.2190 12.9058 12.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3493 0.1553 ( 5132 PWs) bands (ev): -17.8556 -17.8556 -17.8556 -17.8556 -4.7033 -4.7033 -4.7005 -4.7005 -2.9156 -2.9156 -2.8429 -2.8429 -2.6399 -2.6399 -2.5625 -2.5625 1.2028 1.2028 1.2183 1.2183 5.1758 5.1758 5.1912 5.1912 6.7833 6.7833 6.8131 6.8131 7.3320 7.3320 7.3423 7.3423 7.5237 7.5237 7.5775 7.5775 7.7864 7.7864 7.7967 7.7967 7.8983 7.8983 7.9651 7.9651 8.3748 8.3748 8.4269 8.4269 8.5159 8.5159 8.5219 8.5219 8.6182 8.6182 8.6503 8.6503 8.9190 8.9190 8.9514 8.9514 9.1644 9.1644 9.2026 9.2026 9.2419 9.2419 9.2763 9.2763 10.4778 10.4778 10.4914 10.4914 10.5787 10.5787 10.5911 10.5911 11.7618 11.7618 11.7695 11.7695 13.1938 13.1939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3493-0.3105 ( 5152 PWs) bands (ev): -17.8555 -17.8555 -17.8555 -17.8555 -4.7068 -4.7068 -4.7068 -4.7068 -2.8977 -2.8977 -2.8977 -2.8977 -2.5799 -2.5799 -2.5799 -2.5799 1.2466 1.2466 1.2466 1.2466 5.0506 5.0506 5.0506 5.0506 7.0192 7.0192 7.0192 7.0192 7.1706 7.1706 7.1706 7.1706 7.5332 7.5332 7.5332 7.5332 7.7912 7.7912 7.7912 7.7912 7.9957 7.9957 7.9957 7.9957 8.4831 8.4831 8.4831 8.4831 8.5827 8.5827 8.5827 8.5827 8.7846 8.7846 8.7846 8.7846 8.8696 8.8696 8.8696 8.8696 8.9690 8.9690 8.9690 8.9690 9.1721 9.1721 9.1721 9.1721 10.4438 10.4438 10.4438 10.4438 10.7689 10.7689 10.7689 10.7689 12.5320 12.5320 12.5321 12.5321 12.5899 12.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.0458 ev ! total energy = -551.62688670 Ry Harris-Foulkes estimate = -551.62688670 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.35478469 Ry hartree contribution = 161.65306376 Ry xc contribution = -221.22891471 Ry ewald contribution = -306.69605156 Ry smearing contrib. (-TS) = -0.00019949 Ry convergence has been achieved in 13 iterations Writing output data file BaNi2Ge.save init_run : 2.75s CPU 2.88s WALL ( 1 calls) electrons : 107.50s CPU 108.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.45s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 92.70s CPU 93.93s WALL ( 13 calls) sum_band : 13.27s CPU 13.43s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 1.49s CPU 1.52s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.33s WALL ( 972 calls) cegterg : 88.42s CPU 89.41s WALL ( 468 calls) Called by sum_band: sum_band:bec : 3.41s CPU 3.40s WALL ( 468 calls) addusdens : 0.75s CPU 0.76s WALL ( 13 calls) Called by *egterg: h_psi : 50.08s CPU 50.90s WALL ( 2152 calls) s_psi : 5.35s CPU 5.41s WALL ( 2152 calls) g_psi : 0.10s CPU 0.12s WALL ( 1648 calls) cdiaghg : 24.32s CPU 24.49s WALL ( 2116 calls) cegterg:over : 3.72s CPU 3.72s WALL ( 1648 calls) cegterg:upda : 2.84s CPU 2.91s WALL ( 1648 calls) cegterg:last : 1.47s CPU 1.48s WALL ( 547 calls) cdiaghg:chol : 1.46s CPU 1.45s WALL ( 2116 calls) cdiaghg:inve : 1.02s CPU 1.01s WALL ( 2116 calls) cdiaghg:para : 1.87s CPU 1.81s WALL ( 4232 calls) Called by h_psi: h_psi:vloc : 38.82s CPU 39.53s WALL ( 2152 calls) h_psi:vnl : 11.06s CPU 11.17s WALL ( 2152 calls) add_vuspsi : 6.10s CPU 6.16s WALL ( 2152 calls) General routines calbec : 6.67s CPU 6.72s WALL ( 2620 calls) fft : 0.08s CPU 0.10s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 42.96s CPU 43.56s WALL ( 515332 calls) interpolate : 0.03s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 16.47s CPU 17.09s WALL ( 515858 calls) PWSCF : 1m55.06s CPU 1m58.51s WALL This run was terminated on: 14:19:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=