Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:56:40 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ga.rel-pbe-dnl-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 28 8 1414 870 150 Max 39 29 9 1417 910 157 Sum 2765 2049 637 101887 64103 11007 bravais-lattice index = 14 lattice parameter (alat) = 12.9346 a.u. unit-cell volume = 1623.9826 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 12.934626 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.250899 celldm(5)= -0.250899 celldm(6)= -0.498203 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.498203 0.867061 0.000000 ) a(3) = ( -0.250899 -0.433530 0.865506 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.574588 0.577696 ) b(2) = ( 0.000000 1.153322 0.577696 ) b(3) = ( 0.000000 0.000000 1.155393 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 In 13.00 114.81800 In( 1.00) Te 6.00 127.60000 Te( 1.00) Ga 13.00 69.72300 Ga( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2508986 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4335303 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2508986 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4335303 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2888482), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5776964), wk = 0.0156250 k( 4) = ( 0.0000000 0.2883305 0.1444241), wk = 0.0625000 k( 5) = ( 0.0000000 0.2883305 0.4332723), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5766610 -0.2888482), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5766610 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1436471 0.1444241), wk = 0.0625000 k( 9) = ( 0.2500000 0.1436471 0.4332723), wk = 0.0625000 k( 10) = ( 0.2500000 0.4319776 0.2888482), wk = 0.0625000 k( 11) = ( 0.2500000 0.4319776 0.5776964), wk = 0.0312500 k( 12) = ( 0.2500000 0.4319776 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4330139 -0.1444241), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4330139 -0.7221206), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1446834 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1446834 0.2888482), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1446834 -0.5776964), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2872942 -0.2888482), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2872942 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0010364 -0.1444241), wk = 0.0625000 k( 21) = ( -0.5000000 0.0010364 -0.7221206), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8639552 -0.5776964), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8639552 -0.2888482), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8639552 -1.1553929), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 101887 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 64103 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 238, 92) NL pseudopotentials 0.49 Mb ( 119, 272) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1415) G-vector shells 0.01 Mb ( 694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 238, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 75.98785, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 54.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 6.8 total cpu time spent up to now is 25.7 secs total energy = -736.69566170 Ry Harris-Foulkes estimate = -736.73753259 Ry estimated scf accuracy < 0.08268878 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.8 total cpu time spent up to now is 35.5 secs total energy = -736.71003524 Ry Harris-Foulkes estimate = -736.72555095 Ry estimated scf accuracy < 0.02609516 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 2.9 total cpu time spent up to now is 44.9 secs total energy = -736.71701853 Ry Harris-Foulkes estimate = -736.71755166 Ry estimated scf accuracy < 0.00154185 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.03E-06, avg # of iterations = 4.6 total cpu time spent up to now is 55.3 secs total energy = -736.71727788 Ry Harris-Foulkes estimate = -736.71735130 Ry estimated scf accuracy < 0.00013326 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.5 total cpu time spent up to now is 64.1 secs total energy = -736.71731391 Ry Harris-Foulkes estimate = -736.71732431 Ry estimated scf accuracy < 0.00002069 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.6 total cpu time spent up to now is 72.4 secs total energy = -736.71731975 Ry Harris-Foulkes estimate = -736.71732020 Ry estimated scf accuracy < 0.00000126 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.5 total cpu time spent up to now is 81.0 secs total energy = -736.71732011 Ry Harris-Foulkes estimate = -736.71732010 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 92.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8081 PWs) bands (ev): -8.6599 -8.6599 -8.6436 -8.6436 -8.6356 -8.6356 -8.6333 -8.6333 -8.2332 -8.2332 -8.1941 -8.1941 -8.1879 -8.1879 -8.1630 -8.1630 -8.1602 -8.1602 -8.1547 -8.1547 -8.0325 -8.0325 -7.9985 -7.9985 -7.9934 -7.9934 -7.9911 -7.9911 -7.1986 -7.1986 -7.1879 -7.1879 -7.1519 -7.1519 -7.1290 -7.1290 -7.1013 -7.1013 -7.0926 -7.0926 -5.5213 -5.5213 -4.0640 -4.0640 -3.6565 -3.6565 -3.6554 -3.6554 0.5175 0.5175 0.6552 0.6552 2.2559 2.2559 2.7368 2.7368 2.8091 2.8091 2.8615 2.8615 3.0123 3.0123 3.0972 3.0972 3.5935 3.5935 3.6157 3.6157 5.0094 5.0094 5.6183 5.6183 5.6687 5.6687 6.0980 6.0980 8.6773 8.6773 9.1892 9.1892 9.5745 9.5745 9.6389 9.6389 9.9196 9.9196 10.4809 10.4809 10.5708 10.5708 11.6414 11.6421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2888 ( 8034 PWs) bands (ev): -8.6597 -8.6597 -8.6436 -8.6436 -8.6355 -8.6355 -8.6328 -8.6328 -8.2324 -8.2324 -8.1941 -8.1941 -8.1865 -8.1865 -8.1626 -8.1626 -8.1598 -8.1598 -8.1546 -8.1546 -8.0324 -8.0324 -7.9987 -7.9987 -7.9935 -7.9935 -7.9914 -7.9914 -7.1983 -7.1983 -7.1865 -7.1865 -7.1506 -7.1506 -7.1292 -7.1292 -7.1015 -7.1015 -7.0924 -7.0924 -5.3752 -5.3752 -4.1487 -4.1487 -3.8523 -3.8523 -3.6703 -3.6703 0.4658 0.4658 0.5724 0.5724 2.0254 2.0254 2.3605 2.3605 2.6526 2.6526 2.9439 2.9439 3.3846 3.3846 3.9686 3.9686 4.0203 4.0203 4.3675 4.3675 4.6840 4.6840 5.4678 5.4678 6.0753 6.0753 6.1828 6.1828 8.1198 8.1198 8.1791 8.1791 8.6620 8.6620 9.5862 9.5862 9.7546 9.7546 10.3718 10.3718 10.5755 10.5755 11.0050 11.0050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5777 ( 8012 PWs) bands (ev): -8.6595 -8.6595 -8.6436 -8.6436 -8.6354 -8.6354 -8.6323 -8.6323 -8.2317 -8.2317 -8.1941 -8.1941 -8.1852 -8.1852 -8.1622 -8.1622 -8.1593 -8.1593 -8.1545 -8.1545 -8.0323 -8.0323 -7.9990 -7.9990 -7.9931 -7.9931 -7.9921 -7.9921 -7.1981 -7.1981 -7.1850 -7.1850 -7.1495 -7.1495 -7.1294 -7.1294 -7.1016 -7.1016 -7.0921 -7.0921 -5.1575 -5.1575 -4.3586 -4.3586 -3.9920 -3.9920 -3.6847 -3.6847 0.3198 0.3198 0.9508 0.9508 1.2172 1.2172 2.1411 2.1411 2.9950 2.9950 3.1809 3.1809 3.6272 3.6272 4.5662 4.5662 4.6826 4.6826 4.9338 4.9338 5.0809 5.0809 5.5095 5.5095 5.5291 5.5291 6.0953 6.0953 7.5767 7.5767 7.8600 7.8600 8.4296 8.4296 8.5301 8.5301 8.7170 8.7170 9.8313 9.8313 10.9505 10.9505 11.0393 11.0393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883 0.1444 ( 8013 PWs) bands (ev): -8.6587 -8.6587 -8.6495 -8.6495 -8.6303 -8.6303 -8.6292 -8.6292 -8.2292 -8.2292 -8.1946 -8.1946 -8.1866 -8.1866 -8.1675 -8.1675 -8.1601 -8.1601 -8.1570 -8.1570 -8.0226 -8.0226 -7.9973 -7.9973 -7.9954 -7.9954 -7.9919 -7.9919 -7.1873 -7.1873 -7.1754 -7.1754 -7.1481 -7.1481 -7.1318 -7.1318 -7.1138 -7.1138 -7.1121 -7.1121 -5.2956 -5.2956 -4.1963 -4.1963 -3.8290 -3.8290 -3.7914 -3.7914 0.4687 0.4687 0.6109 0.6109 1.9271 1.9271 2.3551 2.3551 2.7600 2.7600 2.8340 2.8340 3.4362 3.4362 3.8646 3.8646 4.0406 4.0406 4.7952 4.7952 5.2768 5.2768 5.4050 5.4050 5.5699 5.5699 5.9960 5.9960 7.9495 7.9495 8.8380 8.8380 9.0624 9.0624 9.3616 9.3616 9.5001 9.5001 10.0851 10.0851 10.6202 10.6202 11.0161 11.0162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2883 0.4333 ( 8004 PWs) bands (ev): -8.6584 -8.6584 -8.6496 -8.6496 -8.6297 -8.6297 -8.6292 -8.6292 -8.2286 -8.2286 -8.1938 -8.1938 -8.1865 -8.1865 -8.1664 -8.1664 -8.1598 -8.1598 -8.1572 -8.1572 -8.0226 -8.0226 -7.9975 -7.9975 -7.9951 -7.9951 -7.9924 -7.9924 -7.1872 -7.1872 -7.1736 -7.1736 -7.1465 -7.1465 -7.1324 -7.1324 -7.1146 -7.1146 -7.1118 -7.1118 -5.0576 -5.0576 -4.2680 -4.2680 -4.1311 -4.1311 -3.8227 -3.8227 0.4473 0.4473 0.7741 0.7741 1.4571 1.4571 1.8716 1.8716 3.0238 3.0238 3.7195 3.7195 3.8848 3.8848 4.1944 4.1944 4.5856 4.5856 4.7110 4.7110 5.0166 5.0166 5.3691 5.3691 5.6032 5.6032 6.2048 6.2048 7.3089 7.3089 8.1764 8.1764 8.8502 8.8502 9.2171 9.2171 9.3616 9.3616 10.0509 10.0509 10.2667 10.2667 10.4033 10.4034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5767-0.2888 ( 8006 PWs) bands (ev): -8.6553 -8.6553 -8.6553 -8.6553 -8.6264 -8.6264 -8.6264 -8.6264 -8.2144 -8.2144 -8.2144 -8.2144 -8.1714 -8.1714 -8.1714 -8.1714 -8.1629 -8.1629 -8.1629 -8.1629 -8.0049 -8.0049 -8.0049 -8.0049 -7.9945 -7.9945 -7.9945 -7.9945 -7.1542 -7.1542 -7.1542 -7.1542 -7.1459 -7.1459 -7.1459 -7.1459 -7.1380 -7.1380 -7.1380 -7.1380 -4.7103 -4.7103 -4.7103 -4.7103 -3.9606 -3.9606 -3.9606 -3.9606 0.6190 0.6190 0.6190 0.6190 1.6252 1.6252 1.6252 1.6252 3.3286 3.3286 3.3286 3.3286 4.0899 4.0899 4.0899 4.0899 4.7335 4.7335 4.7335 4.7335 5.3592 5.3592 5.3592 5.3592 5.8786 5.8786 5.8786 5.8786 7.7773 7.7773 7.7773 7.7773 9.0557 9.0557 9.0557 9.0557 9.4747 9.4747 9.4747 9.4747 10.6524 10.6524 10.6524 10.6525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5767-0.0000 ( 7992 PWs) bands (ev): -8.6555 -8.6555 -8.6551 -8.6551 -8.6265 -8.6265 -8.6262 -8.6262 -8.2145 -8.2145 -8.2143 -8.2143 -8.1714 -8.1714 -8.1714 -8.1714 -8.1635 -8.1635 -8.1623 -8.1623 -8.0051 -8.0051 -8.0046 -8.0046 -7.9950 -7.9950 -7.9940 -7.9940 -7.1545 -7.1545 -7.1539 -7.1539 -7.1470 -7.1470 -7.1448 -7.1448 -7.1384 -7.1384 -7.1376 -7.1376 -4.8268 -4.8268 -4.5506 -4.5506 -4.0120 -4.0120 -3.9602 -3.9602 0.5406 0.5406 0.8424 0.8424 1.3362 1.3362 1.8381 1.8381 2.9890 2.9890 3.3989 3.3989 4.0369 4.0369 4.4851 4.4851 4.6264 4.6264 4.7961 4.7961 5.1675 5.1675 5.4707 5.4707 5.6767 5.6767 6.1810 6.1810 7.2994 7.2994 8.1566 8.1566 9.1418 9.1418 9.3283 9.3283 9.6779 9.6779 9.7558 9.7558 9.9000 9.9000 10.2248 10.2248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1436 0.1444 ( 8013 PWs) bands (ev): -8.6587 -8.6587 -8.6495 -8.6495 -8.6303 -8.6303 -8.6292 -8.6292 -8.2292 -8.2292 -8.1946 -8.1946 -8.1866 -8.1866 -8.1675 -8.1675 -8.1601 -8.1601 -8.1570 -8.1570 -8.0226 -8.0226 -7.9973 -7.9973 -7.9954 -7.9954 -7.9919 -7.9919 -7.1873 -7.1873 -7.1754 -7.1754 -7.1481 -7.1481 -7.1318 -7.1318 -7.1138 -7.1138 -7.1121 -7.1121 -5.2956 -5.2956 -4.1963 -4.1963 -3.8290 -3.8290 -3.7914 -3.7914 0.4687 0.4687 0.6109 0.6109 1.9271 1.9271 2.3551 2.3551 2.7600 2.7600 2.8340 2.8340 3.4362 3.4362 3.8646 3.8646 4.0406 4.0406 4.7952 4.7952 5.2768 5.2768 5.4050 5.4050 5.5699 5.5699 5.9960 5.9960 7.9495 7.9495 8.8380 8.8380 9.0624 9.0624 9.3616 9.3616 9.5001 9.5001 10.0851 10.0851 10.6202 10.6202 11.0161 11.0162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1436 0.4333 ( 8004 PWs) bands (ev): -8.6584 -8.6584 -8.6496 -8.6496 -8.6297 -8.6297 -8.6292 -8.6292 -8.2286 -8.2286 -8.1938 -8.1938 -8.1865 -8.1865 -8.1664 -8.1664 -8.1598 -8.1598 -8.1572 -8.1572 -8.0226 -8.0226 -7.9975 -7.9975 -7.9951 -7.9951 -7.9924 -7.9924 -7.1872 -7.1872 -7.1736 -7.1736 -7.1465 -7.1465 -7.1324 -7.1324 -7.1146 -7.1146 -7.1118 -7.1118 -5.0576 -5.0576 -4.2680 -4.2680 -4.1311 -4.1311 -3.8227 -3.8227 0.4473 0.4473 0.7741 0.7741 1.4571 1.4571 1.8716 1.8716 3.0238 3.0238 3.7195 3.7195 3.8848 3.8848 4.1944 4.1944 4.5856 4.5856 4.7110 4.7110 5.0166 5.0166 5.3691 5.3691 5.6032 5.6032 6.2048 6.2048 7.3089 7.3089 8.1764 8.1764 8.8502 8.8502 9.2171 9.2171 9.3616 9.3616 10.0509 10.0509 10.2667 10.2667 10.4033 10.4034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4320 0.2888 ( 7992 PWs) bands (ev): -8.6555 -8.6555 -8.6551 -8.6551 -8.6265 -8.6265 -8.6262 -8.6262 -8.2145 -8.2145 -8.2143 -8.2143 -8.1714 -8.1714 -8.1714 -8.1714 -8.1635 -8.1635 -8.1623 -8.1623 -8.0051 -8.0051 -8.0046 -8.0046 -7.9950 -7.9950 -7.9940 -7.9940 -7.1545 -7.1545 -7.1539 -7.1539 -7.1470 -7.1470 -7.1448 -7.1448 -7.1384 -7.1384 -7.1376 -7.1376 -4.8268 -4.8268 -4.5506 -4.5506 -4.0120 -4.0120 -3.9602 -3.9602 0.5406 0.5406 0.8424 0.8424 1.3362 1.3362 1.8381 1.8381 2.9890 2.9890 3.3989 3.3989 4.0369 4.0369 4.4851 4.4851 4.6264 4.6264 4.7961 4.7961 5.1675 5.1675 5.4707 5.4707 5.6767 5.6767 6.1810 6.1810 7.2994 7.2994 8.1566 8.1566 9.1418 9.1418 9.3283 9.3283 9.6779 9.6779 9.7558 9.7558 9.9000 9.9000 10.2248 10.2248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4320 0.5777 ( 8024 PWs) bands (ev): -8.6553 -8.6553 -8.6553 -8.6553 -8.6263 -8.6263 -8.6263 -8.6263 -8.2144 -8.2144 -8.2144 -8.2144 -8.1713 -8.1713 -8.1713 -8.1713 -8.1624 -8.1624 -8.1624 -8.1624 -8.0052 -8.0052 -8.0052 -8.0052 -7.9949 -7.9949 -7.9949 -7.9949 -7.1545 -7.1545 -7.1545 -7.1545 -7.1456 -7.1456 -7.1456 -7.1456 -7.1383 -7.1383 -7.1383 -7.1383 -4.6598 -4.6598 -4.6598 -4.6598 -4.0395 -4.0395 -4.0395 -4.0395 0.7879 0.7879 0.7879 0.7879 1.5067 1.5067 1.5067 1.5067 3.7373 3.7373 3.7373 3.7373 3.9922 3.9922 3.9922 3.9922 4.3646 4.3646 4.3646 4.3646 5.0950 5.0950 5.0950 5.0950 5.9009 5.9009 5.9009 5.9009 7.6725 7.6725 7.6725 7.6725 9.6718 9.6718 9.6718 9.6718 9.9178 9.9178 9.9178 9.9178 10.4233 10.4233 10.4233 10.4233 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4320 0.0000 ( 7998 PWs) bands (ev): -8.6557 -8.6557 -8.6549 -8.6549 -8.6268 -8.6268 -8.6260 -8.6260 -8.2145 -8.2145 -8.2145 -8.2145 -8.1715 -8.1715 -8.1714 -8.1714 -8.1645 -8.1645 -8.1623 -8.1623 -8.0050 -8.0050 -8.0041 -8.0041 -7.9951 -7.9951 -7.9931 -7.9931 -7.1546 -7.1546 -7.1532 -7.1532 -7.1485 -7.1485 -7.1441 -7.1441 -7.1384 -7.1384 -7.1369 -7.1369 -4.9485 -4.9485 -4.3990 -4.3990 -3.9850 -3.9850 -3.9823 -3.9823 0.3959 0.3959 1.0675 1.0675 1.2008 1.2008 2.0808 2.0808 2.5460 2.5460 2.7003 2.7003 4.5155 4.5155 4.7133 4.7133 4.8301 4.8301 4.9305 4.9305 5.2831 5.2831 5.5351 5.5351 5.8587 5.8587 6.6757 6.6757 7.2249 7.2249 8.3203 8.3203 8.5833 8.5833 8.7331 8.7331 9.4262 9.4262 9.5782 9.5782 9.8826 9.8826 10.1543 10.1543 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.1444 ( 8004 PWs) bands (ev): -8.6584 -8.6584 -8.6496 -8.6496 -8.6297 -8.6297 -8.6292 -8.6292 -8.2286 -8.2286 -8.1938 -8.1938 -8.1865 -8.1865 -8.1664 -8.1664 -8.1598 -8.1598 -8.1572 -8.1572 -8.0226 -8.0226 -7.9975 -7.9975 -7.9951 -7.9951 -7.9924 -7.9924 -7.1872 -7.1872 -7.1736 -7.1736 -7.1465 -7.1465 -7.1324 -7.1324 -7.1146 -7.1146 -7.1118 -7.1118 -5.0576 -5.0576 -4.2680 -4.2680 -4.1311 -4.1311 -3.8227 -3.8227 0.4473 0.4473 0.7741 0.7741 1.4571 1.4571 1.8716 1.8716 3.0238 3.0238 3.7195 3.7195 3.8848 3.8848 4.1944 4.1944 4.5856 4.5856 4.7110 4.7110 5.0166 5.0166 5.3691 5.3691 5.6032 5.6032 6.2048 6.2048 7.3089 7.3089 8.1764 8.1764 8.8502 8.8502 9.2171 9.2171 9.3616 9.3616 10.0509 10.0509 10.2667 10.2667 10.4033 10.4033 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.7221 ( 8001 PWs) bands (ev): -8.6581 -8.6581 -8.6498 -8.6498 -8.6293 -8.6293 -8.6292 -8.6292 -8.2285 -8.2285 -8.1931 -8.1931 -8.1865 -8.1865 -8.1662 -8.1662 -8.1599 -8.1599 -8.1582 -8.1582 -8.0223 -8.0223 -7.9966 -7.9966 -7.9941 -7.9941 -7.9921 -7.9921 -7.1872 -7.1872 -7.1712 -7.1712 -7.1456 -7.1456 -7.1326 -7.1326 -7.1150 -7.1150 -7.1113 -7.1113 -4.8073 -4.8073 -4.3572 -4.3572 -4.1437 -4.1437 -4.0704 -4.0704 0.4938 0.4938 0.5955 0.5955 0.8745 0.8745 2.0997 2.0997 3.4635 3.4635 3.8587 3.8587 4.2352 4.2352 4.3645 4.3645 4.7878 4.7878 5.0327 5.0327 5.1880 5.1880 5.4531 5.4531 5.7450 5.7450 6.6284 6.6284 7.4023 7.4023 8.1187 8.1187 8.3959 8.3959 8.5544 8.5544 8.8759 8.8759 9.7499 9.7499 9.9459 9.9460 10.0496 10.0496 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1447 0.0000 ( 8034 PWs) bands (ev): -8.6597 -8.6597 -8.6436 -8.6436 -8.6355 -8.6355 -8.6328 -8.6328 -8.2324 -8.2324 -8.1941 -8.1941 -8.1865 -8.1865 -8.1626 -8.1626 -8.1598 -8.1598 -8.1546 -8.1546 -8.0324 -8.0324 -7.9987 -7.9987 -7.9935 -7.9935 -7.9914 -7.9914 -7.1983 -7.1983 -7.1865 -7.1865 -7.1506 -7.1506 -7.1292 -7.1292 -7.1015 -7.1015 -7.0924 -7.0924 -5.3752 -5.3752 -4.1487 -4.1487 -3.8523 -3.8523 -3.6703 -3.6703 0.4658 0.4658 0.5724 0.5724 2.0254 2.0254 2.3605 2.3605 2.6526 2.6526 2.9439 2.9439 3.3846 3.3846 3.9686 3.9686 4.0203 4.0203 4.3675 4.3675 4.6840 4.6840 5.4678 5.4678 6.0753 6.0753 6.1828 6.1828 8.1198 8.1198 8.1791 8.1791 8.6620 8.6620 9.5862 9.5862 9.7546 9.7546 10.3718 10.3718 10.5755 10.5755 11.0050 11.0050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1447 0.2888 ( 8001 PWs) bands (ev): -8.6595 -8.6595 -8.6436 -8.6436 -8.6355 -8.6355 -8.6322 -8.6322 -8.2321 -8.2321 -8.1941 -8.1941 -8.1853 -8.1853 -8.1625 -8.1625 -8.1596 -8.1596 -8.1549 -8.1549 -8.0322 -8.0322 -7.9984 -7.9984 -7.9933 -7.9933 -7.9910 -7.9910 -7.1981 -7.1981 -7.1848 -7.1848 -7.1495 -7.1495 -7.1294 -7.1294 -7.1017 -7.1017 -7.0920 -7.0920 -5.2267 -5.2267 -4.1810 -4.1810 -3.8816 -3.8816 -3.8778 -3.8778 0.2553 0.2553 0.5465 0.5465 1.5209 1.5209 2.6208 2.6208 2.8849 2.8849 3.2289 3.2289 3.6817 3.6817 4.1594 4.1594 4.6690 4.6690 4.9121 4.9121 4.9644 4.9644 5.1164 5.1164 5.6645 5.6645 6.2439 6.2439 7.4915 7.4915 8.0181 8.0181 8.5969 8.5969 9.4786 9.4786 9.9235 9.9235 10.1895 10.1895 10.2891 10.2891 10.4479 10.4480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1447-0.5777 ( 7992 PWs) bands (ev): -8.6593 -8.6593 -8.6436 -8.6436 -8.6355 -8.6355 -8.6317 -8.6317 -8.2317 -8.2317 -8.1941 -8.1941 -8.1842 -8.1842 -8.1624 -8.1624 -8.1596 -8.1596 -8.1553 -8.1553 -8.0320 -8.0320 -7.9981 -7.9981 -7.9927 -7.9927 -7.9912 -7.9912 -7.1980 -7.1980 -7.1831 -7.1831 -7.1487 -7.1487 -7.1295 -7.1295 -7.1017 -7.1017 -7.0917 -7.0917 -4.9983 -4.9983 -4.3242 -4.3242 -4.0673 -4.0673 -3.8955 -3.8955 0.0989 0.0989 0.7242 0.7242 0.9265 0.9265 2.7809 2.7809 3.0993 3.0993 3.9793 3.9793 4.0412 4.0412 4.3380 4.3380 4.5922 4.5922 5.0037 5.0037 5.1342 5.1342 5.4167 5.4167 5.5862 5.5862 6.5467 6.5467 7.0998 7.0998 7.4431 7.4431 8.6990 8.6990 8.8212 8.8212 9.2337 9.2337 9.7525 9.7525 10.3256 10.3256 10.4138 10.4138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 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 =-0.5000-0.2873-0.2888 ( 8006 PWs) bands (ev): -8.6553 -8.6553 -8.6553 -8.6553 -8.6264 -8.6264 -8.6264 -8.6264 -8.2144 -8.2144 -8.2144 -8.2144 -8.1714 -8.1714 -8.1714 -8.1714 -8.1629 -8.1629 -8.1629 -8.1629 -8.0049 -8.0049 -8.0049 -8.0049 -7.9945 -7.9945 -7.9945 -7.9945 -7.1542 -7.1542 -7.1542 -7.1542 -7.1459 -7.1459 -7.1459 -7.1459 -7.1380 -7.1380 -7.1380 -7.1380 -4.7103 -4.7103 -4.7103 -4.7103 -3.9606 -3.9606 -3.9606 -3.9606 0.6190 0.6190 0.6190 0.6190 1.6252 1.6252 1.6252 1.6252 3.3286 3.3286 3.3286 3.3286 4.0899 4.0899 4.0899 4.0899 4.7335 4.7335 4.7335 4.7335 5.3592 5.3592 5.3592 5.3592 5.8786 5.8786 5.8786 5.8786 7.7773 7.7773 7.7773 7.7773 9.0557 9.0557 9.0557 9.0557 9.4747 9.4747 9.4747 9.4747 10.6524 10.6524 10.6524 10.6525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2873-0.0000 ( 7992 PWs) bands (ev): -8.6555 -8.6555 -8.6551 -8.6551 -8.6265 -8.6265 -8.6262 -8.6262 -8.2145 -8.2145 -8.2143 -8.2143 -8.1714 -8.1714 -8.1714 -8.1714 -8.1635 -8.1635 -8.1623 -8.1623 -8.0051 -8.0051 -8.0046 -8.0046 -7.9950 -7.9950 -7.9940 -7.9940 -7.1545 -7.1545 -7.1539 -7.1539 -7.1470 -7.1470 -7.1448 -7.1448 -7.1384 -7.1384 -7.1376 -7.1376 -4.8268 -4.8268 -4.5506 -4.5506 -4.0120 -4.0120 -3.9602 -3.9602 0.5406 0.5406 0.8424 0.8424 1.3362 1.3362 1.8381 1.8381 2.9890 2.9890 3.3989 3.3989 4.0369 4.0369 4.4851 4.4851 4.6264 4.6264 4.7961 4.7961 5.1675 5.1675 5.4707 5.4707 5.6767 5.6767 6.1810 6.1810 7.2994 7.2994 8.1566 8.1566 9.1418 9.1418 9.3283 9.3283 9.6779 9.6779 9.7558 9.7558 9.9000 9.9000 10.2248 10.2248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0010-0.1444 ( 8004 PWs) bands (ev): -8.6584 -8.6584 -8.6496 -8.6496 -8.6297 -8.6297 -8.6292 -8.6292 -8.2286 -8.2286 -8.1938 -8.1938 -8.1865 -8.1865 -8.1664 -8.1664 -8.1598 -8.1598 -8.1572 -8.1572 -8.0226 -8.0226 -7.9975 -7.9975 -7.9951 -7.9951 -7.9924 -7.9924 -7.1872 -7.1872 -7.1736 -7.1736 -7.1465 -7.1465 -7.1324 -7.1324 -7.1146 -7.1146 -7.1118 -7.1118 -5.0576 -5.0576 -4.2680 -4.2680 -4.1311 -4.1311 -3.8227 -3.8227 0.4473 0.4473 0.7741 0.7741 1.4571 1.4571 1.8716 1.8716 3.0238 3.0238 3.7195 3.7195 3.8848 3.8848 4.1944 4.1944 4.5856 4.5856 4.7110 4.7110 5.0166 5.0166 5.3691 5.3691 5.6032 5.6032 6.2048 6.2048 7.3089 7.3089 8.1764 8.1764 8.8502 8.8502 9.2171 9.2171 9.3616 9.3616 10.0509 10.0509 10.2667 10.2667 10.4033 10.4034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0010-0.7221 ( 8001 PWs) bands (ev): -8.6581 -8.6581 -8.6498 -8.6498 -8.6293 -8.6293 -8.6292 -8.6292 -8.2285 -8.2285 -8.1931 -8.1931 -8.1865 -8.1865 -8.1662 -8.1662 -8.1599 -8.1599 -8.1582 -8.1582 -8.0223 -8.0223 -7.9966 -7.9966 -7.9941 -7.9941 -7.9921 -7.9921 -7.1872 -7.1872 -7.1712 -7.1712 -7.1456 -7.1456 -7.1326 -7.1326 -7.1150 -7.1150 -7.1113 -7.1113 -4.8073 -4.8073 -4.3572 -4.3572 -4.1437 -4.1437 -4.0704 -4.0704 0.4938 0.4938 0.5955 0.5955 0.8745 0.8745 2.0997 2.0997 3.4635 3.4635 3.8587 3.8587 4.2352 4.2352 4.3645 4.3645 4.7878 4.7878 5.0327 5.0327 5.1880 5.1880 5.4531 5.4531 5.7450 5.7450 6.6284 6.6284 7.4023 7.4023 8.1187 8.1187 8.3959 8.3959 8.5544 8.5544 8.8759 8.8759 9.7499 9.7499 9.9460 9.9460 10.0496 10.0496 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8640-0.5777 ( 8012 PWs) bands (ev): -8.6595 -8.6595 -8.6436 -8.6436 -8.6354 -8.6354 -8.6323 -8.6323 -8.2317 -8.2317 -8.1941 -8.1941 -8.1852 -8.1852 -8.1622 -8.1622 -8.1593 -8.1593 -8.1545 -8.1545 -8.0323 -8.0323 -7.9990 -7.9990 -7.9931 -7.9931 -7.9921 -7.9921 -7.1981 -7.1981 -7.1850 -7.1850 -7.1495 -7.1495 -7.1294 -7.1294 -7.1016 -7.1016 -7.0921 -7.0921 -5.1575 -5.1575 -4.3586 -4.3586 -3.9920 -3.9920 -3.6847 -3.6847 0.3198 0.3198 0.9508 0.9508 1.2172 1.2172 2.1411 2.1411 2.9950 2.9950 3.1809 3.1809 3.6272 3.6272 4.5662 4.5662 4.6826 4.6826 4.9338 4.9338 5.0809 5.0809 5.5095 5.5095 5.5291 5.5291 6.0953 6.0953 7.5767 7.5767 7.8600 7.8600 8.4296 8.4296 8.5301 8.5301 8.7170 8.7170 9.8313 9.8313 10.9505 10.9505 11.0393 11.0393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8640-0.2888 ( 7992 PWs) bands (ev): -8.6593 -8.6593 -8.6436 -8.6436 -8.6355 -8.6355 -8.6317 -8.6317 -8.2317 -8.2317 -8.1941 -8.1941 -8.1842 -8.1842 -8.1624 -8.1624 -8.1596 -8.1596 -8.1553 -8.1553 -8.0320 -8.0320 -7.9981 -7.9981 -7.9927 -7.9927 -7.9912 -7.9912 -7.1980 -7.1980 -7.1831 -7.1831 -7.1487 -7.1487 -7.1295 -7.1295 -7.1017 -7.1017 -7.0917 -7.0917 -4.9983 -4.9983 -4.3242 -4.3242 -4.0673 -4.0673 -3.8955 -3.8955 0.0989 0.0989 0.7242 0.7242 0.9265 0.9265 2.7809 2.7809 3.0993 3.0993 3.9793 3.9793 4.0412 4.0412 4.3380 4.3380 4.5922 4.5922 5.0037 5.0037 5.1342 5.1342 5.4167 5.4167 5.5862 5.5862 6.5467 6.5467 7.0998 7.0998 7.4431 7.4431 8.6990 8.6990 8.8212 8.8212 9.2337 9.2337 9.7525 9.7525 10.3256 10.3256 10.4138 10.4138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 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 =-0.5000-0.8640-1.1554 ( 7974 PWs) bands (ev): -8.6591 -8.6591 -8.6436 -8.6436 -8.6356 -8.6356 -8.6312 -8.6312 -8.2316 -8.2316 -8.1941 -8.1941 -8.1833 -8.1833 -8.1626 -8.1626 -8.1597 -8.1597 -8.1560 -8.1560 -8.0318 -8.0318 -7.9973 -7.9973 -7.9915 -7.9915 -7.9909 -7.9909 -7.1979 -7.1979 -7.1809 -7.1809 -7.1483 -7.1483 -7.1297 -7.1297 -7.1016 -7.1016 -7.0913 -7.0913 -4.7163 -4.7163 -4.2897 -4.2897 -4.2864 -4.2864 -4.0828 -4.0828 -0.0621 -0.0621 0.3667 0.3667 0.9404 0.9404 3.5573 3.5573 3.8130 3.8130 3.8294 3.8294 4.4411 4.4411 4.4784 4.4784 4.5201 4.5201 4.5223 4.5223 4.8495 4.8495 5.3217 5.3217 5.9605 5.9605 6.9234 6.9234 7.1796 7.1796 8.0943 8.0943 9.0554 9.0554 9.0611 9.0611 9.1507 9.1507 9.2506 9.2506 9.2896 9.2896 9.8183 9.8183 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 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 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 the Fermi energy is 7.0022 ev ! total energy = -736.71732012 Ry Harris-Foulkes estimate = -736.71732012 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -359.57726054 Ry hartree contribution = 237.58306616 Ry xc contribution = -245.58472502 Ry ewald contribution = -369.13839930 Ry smearing contrib. (-TS) = -0.00000143 Ry convergence has been achieved in 8 iterations Writing output data file InGaTe2.save init_run : 2.99s CPU 3.14s WALL ( 1 calls) electrons : 84.62s CPU 85.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 2.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 72.85s CPU 73.77s WALL ( 9 calls) sum_band : 10.76s CPU 10.91s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.02s CPU 1.04s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 456 calls) cegterg : 70.84s CPU 71.70s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.96s WALL ( 216 calls) addusdens : 0.50s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 45.08s CPU 45.90s WALL ( 1023 calls) s_psi : 4.48s CPU 4.59s WALL ( 1023 calls) g_psi : 0.05s CPU 0.05s WALL ( 783 calls) cdiaghg : 17.72s CPU 17.80s WALL ( 975 calls) cegterg:over : 2.43s CPU 2.44s WALL ( 783 calls) cegterg:upda : 1.44s CPU 1.47s WALL ( 783 calls) cegterg:last : 0.54s CPU 0.53s WALL ( 216 calls) cdiaghg:chol : 0.79s CPU 0.81s WALL ( 975 calls) cdiaghg:inve : 0.49s CPU 0.55s WALL ( 975 calls) cdiaghg:para : 1.16s CPU 1.10s WALL ( 1950 calls) Called by h_psi: h_psi:vloc : 38.44s CPU 39.17s WALL ( 1023 calls) h_psi:vnl : 6.59s CPU 6.65s WALL ( 1023 calls) add_vuspsi : 3.68s CPU 3.61s WALL ( 1023 calls) General routines calbec : 3.97s CPU 4.11s WALL ( 1239 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 43.83s CPU 44.75s WALL ( 268084 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 27.70s CPU 28.46s WALL ( 268429 calls) PWSCF : 1m34.48s CPU 1m37.12s WALL This run was terminated on: 21:58:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=