Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:33 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 33 27 8 1128 841 144 Max 34 28 9 1134 864 150 Sum 2417 1993 619 81407 61479 10571 bravais-lattice index = 14 lattice parameter (alat) = 12.5810 a.u. unit-cell volume = 1506.4402 (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 = 45.0000 Ry charge density cutoff = 217.0000 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)= 12.580973 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.264429 celldm(5)= -0.264429 celldm(6)= -0.471141 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.471141 0.882058 0.000000 ) a(3) = ( -0.264429 -0.441029 0.857654 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.534138 0.582986 ) b(2) = ( 0.000000 1.133712 0.582986 ) b(3) = ( 0.000000 0.000000 1.165971 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) In 13.00 114.81800 In( 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 =( 0.2644295 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4410290 ) ( 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 =( 0.2644295 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4410290 ) ( 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 0.2914928), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5829856), wk = 0.0156250 k( 4) = ( 0.0000000 0.2834281 0.1457464), wk = 0.0625000 k( 5) = ( 0.0000000 0.2834281 0.4372392), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5668562 -0.2914928), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5668562 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1335346 0.1457464), wk = 0.0625000 k( 9) = ( 0.2500000 0.1335346 0.4372392), wk = 0.0625000 k( 10) = ( 0.2500000 0.4169627 0.2914928), wk = 0.0625000 k( 11) = ( 0.2500000 0.4169627 0.5829856), wk = 0.0312500 k( 12) = ( 0.2500000 0.4169627 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4333216 -0.1457464), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4333216 -0.7287320), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1498935 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1498935 0.2914928), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1498935 -0.5829856), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2670692 -0.2914928), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2670692 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0163589 -0.1457464), wk = 0.0625000 k( 21) = ( -0.5000000 0.0163589 -0.7287320), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8339254 -0.5829856), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8339254 -0.2914928), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8339254 -1.1659713), 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: 81407 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 61479 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 216, 92) NL pseudopotentials 0.32 Mb ( 108, 192) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1130) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 216, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 75.98987, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 4.17E-04, avg # of iterations = 2.7 total cpu time spent up to now is 24.3 secs total energy = -596.74540696 Ry Harris-Foulkes estimate = -596.95652736 Ry estimated scf accuracy < 0.30524778 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.6 total cpu time spent up to now is 33.0 secs total energy = -596.82195084 Ry Harris-Foulkes estimate = -596.91015469 Ry estimated scf accuracy < 0.15644478 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 39.9 secs total energy = -596.85803918 Ry Harris-Foulkes estimate = -596.85963871 Ry estimated scf accuracy < 0.00409098 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-06, avg # of iterations = 7.4 total cpu time spent up to now is 54.1 secs total energy = -596.81558624 Ry Harris-Foulkes estimate = -596.89732246 Ry estimated scf accuracy < 4.70090653 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-06, avg # of iterations = 3.7 total cpu time spent up to now is 63.1 secs total energy = -596.85981999 Ry Harris-Foulkes estimate = -596.85983949 Ry estimated scf accuracy < 0.00111611 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 69.6 secs total energy = -596.85991644 Ry Harris-Foulkes estimate = -596.85992210 Ry estimated scf accuracy < 0.00009241 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 76.2 secs total energy = -596.85992560 Ry Harris-Foulkes estimate = -596.85992459 Ry estimated scf accuracy < 0.00000968 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 82.5 secs total energy = -596.85992621 Ry Harris-Foulkes estimate = -596.85992616 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 91.4 secs total energy = -596.85992625 Ry Harris-Foulkes estimate = -596.85992627 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-11, avg # of iterations = 2.0 total cpu time spent up to now is 98.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7673 PWs) bands (ev): -8.1033 -8.1033 -8.0027 -8.0027 -7.9887 -7.9887 -7.9866 -7.9866 -7.3736 -7.3736 -7.2051 -7.2051 -7.1874 -7.1874 -7.0731 -7.0731 -7.0505 -7.0505 -7.0492 -7.0492 -6.1564 -6.1564 -5.1828 -5.1828 -5.1081 -5.1081 -5.0732 -5.0732 -5.0434 -5.0434 -4.8037 -4.8037 -4.6462 -4.6462 -4.5136 -4.5136 -2.9687 -2.9687 -2.8452 -2.8452 -2.7835 -2.7835 -2.7808 -2.7808 -2.7123 -2.7123 -2.6970 -2.6970 1.0705 1.0705 1.8125 1.8125 2.7501 2.7501 2.8635 2.8635 3.1003 3.1003 3.4285 3.4285 3.4300 3.4300 3.6538 3.6538 3.6613 3.6613 4.1769 4.1769 5.5811 5.5811 6.0105 6.0105 6.0413 6.0413 6.0462 6.0462 8.9854 8.9854 9.7793 9.7793 9.9779 9.9779 10.3865 10.3865 11.0535 11.0535 11.6706 11.6706 12.1529 12.1529 12.3920 12.3920 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 0.2915 ( 7687 PWs) bands (ev): -8.1026 -8.1026 -8.0026 -8.0026 -7.9869 -7.9869 -7.9850 -7.9850 -7.3737 -7.3737 -7.2011 -7.2011 -7.1849 -7.1849 -7.0735 -7.0735 -7.0508 -7.0508 -7.0493 -7.0493 -6.0360 -6.0360 -5.2069 -5.2069 -5.1004 -5.1004 -5.0729 -5.0729 -5.0322 -5.0322 -4.8506 -4.8506 -4.7127 -4.7127 -4.5796 -4.5796 -2.9688 -2.9688 -2.8724 -2.8724 -2.7816 -2.7816 -2.7775 -2.7775 -2.7167 -2.7167 -2.7064 -2.7064 0.9492 0.9492 1.5420 1.5420 2.2611 2.2611 2.5125 2.5125 3.0583 3.0583 3.6213 3.6213 4.0755 4.0755 4.3593 4.3593 4.5193 4.5193 4.6440 4.6440 5.2764 5.2764 5.7153 5.7153 6.1757 6.1757 6.3353 6.3353 8.6244 8.6244 9.0346 9.0346 9.5375 9.5375 10.6690 10.6690 10.8146 10.8146 11.0993 11.0993 11.5031 11.5031 12.2400 12.2400 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 0.0000-0.5830 ( 7676 PWs) bands (ev): -8.1017 -8.1017 -8.0023 -8.0023 -7.9867 -7.9867 -7.9819 -7.9819 -7.3736 -7.3736 -7.1979 -7.1979 -7.1818 -7.1818 -7.0740 -7.0740 -7.0510 -7.0510 -7.0493 -7.0493 -5.8736 -5.8736 -5.2140 -5.2140 -5.1750 -5.1750 -5.0734 -5.0734 -4.9958 -4.9958 -4.8981 -4.8981 -4.8117 -4.8117 -4.6155 -4.6155 -2.9689 -2.9689 -2.8917 -2.8917 -2.7823 -2.7823 -2.7817 -2.7817 -2.7174 -2.7174 -2.7170 -2.7170 0.9436 0.9436 1.3530 1.3530 1.8098 1.8098 2.2654 2.2654 3.3502 3.3502 3.8287 3.8287 4.3697 4.3697 5.0067 5.0067 5.0582 5.0582 5.2611 5.2611 5.4243 5.4243 5.8395 5.8395 5.9317 5.9317 6.2613 6.2613 8.3148 8.3148 8.7002 8.7002 9.0052 9.0052 9.8609 9.8609 10.0403 10.0403 10.5956 10.5956 11.8542 11.8542 12.0744 12.0749 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 0.2834 0.1457 ( 7697 PWs) bands (ev): -8.0943 -8.0943 -8.0428 -8.0428 -7.9683 -7.9683 -7.9399 -7.9399 -7.3806 -7.3806 -7.2344 -7.2344 -7.1505 -7.1505 -7.1080 -7.1080 -7.0654 -7.0654 -7.0436 -7.0436 -5.9669 -5.9669 -5.2548 -5.2548 -5.0933 -5.0933 -5.0521 -5.0521 -5.0363 -5.0363 -4.8783 -4.8783 -4.6885 -4.6885 -4.6159 -4.6159 -2.9394 -2.9394 -2.8451 -2.8451 -2.7935 -2.7935 -2.7726 -2.7726 -2.7458 -2.7458 -2.7387 -2.7387 1.1111 1.1111 1.4671 1.4671 2.0280 2.0280 2.3225 2.3225 3.2877 3.2877 3.4515 3.4515 3.9753 3.9753 4.4565 4.4565 4.5167 4.5167 5.2348 5.2348 5.4902 5.4902 5.7317 5.7317 5.8636 5.8636 6.2175 6.2175 9.0384 9.0384 9.3008 9.3008 9.5500 9.5500 10.3960 10.3960 10.6276 10.6276 11.0916 11.0916 11.3011 11.3011 11.9709 11.9709 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 0.2834 0.4372 ( 7685 PWs) bands (ev): -8.0929 -8.0929 -8.0433 -8.0433 -7.9650 -7.9650 -7.9397 -7.9397 -7.3799 -7.3799 -7.2315 -7.2315 -7.1488 -7.1488 -7.1075 -7.1075 -7.0657 -7.0657 -7.0433 -7.0433 -5.7943 -5.7943 -5.2848 -5.2848 -5.1071 -5.1071 -5.0488 -5.0488 -5.0203 -5.0203 -4.9127 -4.9127 -4.8153 -4.8153 -4.6714 -4.6714 -2.9377 -2.9377 -2.8703 -2.8703 -2.7847 -2.7847 -2.7805 -2.7805 -2.7576 -2.7576 -2.7413 -2.7413 0.9622 0.9622 1.3704 1.3704 1.7718 1.7718 2.0393 2.0393 3.5579 3.5579 4.3062 4.3062 4.3865 4.3865 4.6454 4.6454 4.9965 4.9965 5.2346 5.2346 5.3940 5.3940 5.6393 5.6393 5.9380 5.9380 6.2828 6.2828 8.4035 8.4035 8.9757 8.9757 9.7988 9.7988 9.9935 9.9935 10.3129 10.3129 11.0168 11.0168 11.2919 11.2919 11.5388 11.5388 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 = 0.0000-0.5669-0.2915 ( 7694 PWs) bands (ev): -8.0728 -8.0728 -8.0728 -8.0728 -7.9323 -7.9323 -7.9323 -7.9323 -7.3300 -7.3300 -7.3300 -7.3300 -7.1029 -7.1029 -7.1029 -7.1029 -7.0794 -7.0794 -7.0794 -7.0794 -5.5404 -5.5404 -5.5403 -5.5403 -5.0702 -5.0702 -5.0701 -5.0701 -4.9824 -4.9824 -4.9824 -4.9824 -4.7325 -4.7325 -4.7324 -4.7324 -2.8550 -2.8550 -2.8550 -2.8550 -2.8135 -2.8135 -2.8135 -2.8135 -2.7727 -2.7727 -2.7727 -2.7727 1.3033 1.3033 1.3033 1.3033 1.6409 1.6409 1.6409 1.6409 3.8776 3.8776 3.8777 3.8777 4.5853 4.5853 4.5854 4.5854 5.2495 5.2495 5.2496 5.2496 5.6985 5.6985 5.6985 5.6985 6.0095 6.0095 6.0096 6.0096 8.8715 8.8715 8.8715 8.8715 9.8779 9.8779 9.8779 9.8779 10.6296 10.6296 10.6296 10.6296 11.5220 11.5220 11.5220 11.5220 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 = 0.0000-0.5669 0.0000 ( 7681 PWs) bands (ev): -8.0738 -8.0738 -8.0718 -8.0718 -7.9331 -7.9331 -7.9314 -7.9314 -7.3302 -7.3302 -7.3296 -7.3296 -7.1030 -7.1030 -7.1028 -7.1028 -7.0798 -7.0798 -7.0790 -7.0790 -5.6101 -5.6101 -5.4627 -5.4627 -5.0934 -5.0934 -5.0351 -5.0351 -5.0099 -5.0099 -4.9501 -4.9501 -4.7740 -4.7740 -4.7170 -4.7170 -2.8609 -2.8609 -2.8488 -2.8488 -2.8218 -2.8218 -2.8016 -2.8016 -2.7857 -2.7857 -2.7643 -2.7643 1.2532 1.2532 1.3856 1.3856 1.5080 1.5080 1.7991 1.7991 3.6402 3.6402 3.9060 3.9060 4.5249 4.5249 4.8277 4.8277 5.1692 5.1692 5.3295 5.3295 5.5634 5.5634 5.8085 5.8085 5.8975 5.8975 6.1718 6.1718 8.4656 8.4656 9.2229 9.2229 9.7307 9.7307 10.1757 10.1757 10.5549 10.5549 10.9715 10.9715 11.0804 11.0804 11.3190 11.3190 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 0.1335 0.1457 ( 7697 PWs) bands (ev): -8.0943 -8.0943 -8.0428 -8.0428 -7.9683 -7.9683 -7.9399 -7.9399 -7.3806 -7.3806 -7.2344 -7.2344 -7.1505 -7.1505 -7.1080 -7.1080 -7.0654 -7.0654 -7.0436 -7.0436 -5.9669 -5.9669 -5.2548 -5.2548 -5.0933 -5.0933 -5.0521 -5.0521 -5.0363 -5.0363 -4.8783 -4.8783 -4.6885 -4.6885 -4.6159 -4.6159 -2.9394 -2.9394 -2.8451 -2.8451 -2.7935 -2.7935 -2.7726 -2.7726 -2.7458 -2.7458 -2.7387 -2.7387 1.1111 1.1111 1.4671 1.4671 2.0280 2.0280 2.3225 2.3225 3.2877 3.2877 3.4515 3.4515 3.9753 3.9753 4.4565 4.4565 4.5167 4.5167 5.2348 5.2348 5.4902 5.4902 5.7317 5.7317 5.8636 5.8636 6.2175 6.2175 9.0384 9.0384 9.3008 9.3008 9.5500 9.5500 10.3960 10.3960 10.6276 10.6276 11.0916 11.0916 11.3011 11.3011 11.9709 11.9709 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 0.1335 0.4372 ( 7685 PWs) bands (ev): -8.0929 -8.0929 -8.0433 -8.0433 -7.9650 -7.9650 -7.9397 -7.9397 -7.3799 -7.3799 -7.2315 -7.2315 -7.1488 -7.1488 -7.1075 -7.1075 -7.0657 -7.0657 -7.0433 -7.0433 -5.7943 -5.7943 -5.2848 -5.2848 -5.1071 -5.1071 -5.0488 -5.0488 -5.0203 -5.0203 -4.9127 -4.9127 -4.8153 -4.8153 -4.6714 -4.6714 -2.9377 -2.9377 -2.8703 -2.8703 -2.7847 -2.7847 -2.7805 -2.7805 -2.7576 -2.7576 -2.7413 -2.7413 0.9622 0.9622 1.3704 1.3704 1.7718 1.7718 2.0393 2.0393 3.5579 3.5579 4.3062 4.3062 4.3865 4.3865 4.6454 4.6454 4.9965 4.9965 5.2346 5.2346 5.3940 5.3940 5.6393 5.6393 5.9380 5.9380 6.2828 6.2828 8.4035 8.4035 8.9757 8.9757 9.7988 9.7988 9.9935 9.9935 10.3129 10.3129 11.0168 11.0168 11.2919 11.2919 11.5388 11.5388 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 0.4170 0.2915 ( 7681 PWs) bands (ev): -8.0738 -8.0738 -8.0718 -8.0718 -7.9331 -7.9331 -7.9314 -7.9314 -7.3302 -7.3302 -7.3296 -7.3296 -7.1030 -7.1030 -7.1028 -7.1028 -7.0798 -7.0798 -7.0790 -7.0790 -5.6101 -5.6101 -5.4627 -5.4627 -5.0934 -5.0934 -5.0351 -5.0351 -5.0099 -5.0099 -4.9501 -4.9501 -4.7739 -4.7739 -4.7170 -4.7170 -2.8609 -2.8609 -2.8488 -2.8488 -2.8218 -2.8218 -2.8016 -2.8016 -2.7857 -2.7857 -2.7643 -2.7643 1.2532 1.2532 1.3856 1.3856 1.5081 1.5081 1.7991 1.7991 3.6402 3.6402 3.9059 3.9059 4.5249 4.5249 4.8277 4.8277 5.1692 5.1692 5.3294 5.3294 5.5635 5.5635 5.8086 5.8086 5.8976 5.8976 6.1717 6.1717 8.4656 8.4656 9.2230 9.2230 9.7307 9.7307 10.1757 10.1757 10.5549 10.5549 10.9714 10.9714 11.0804 11.0804 11.3190 11.3190 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 0.4170 0.5830 ( 7672 PWs) bands (ev): -8.0729 -8.0729 -8.0729 -8.0729 -7.9321 -7.9321 -7.9321 -7.9321 -7.3302 -7.3302 -7.3302 -7.3302 -7.1023 -7.1023 -7.1023 -7.1023 -7.0793 -7.0793 -7.0793 -7.0793 -5.5227 -5.5227 -5.5226 -5.5226 -5.0587 -5.0587 -5.0587 -5.0587 -4.9865 -4.9865 -4.9865 -4.9865 -4.7669 -4.7669 -4.7668 -4.7668 -2.8575 -2.8575 -2.8575 -2.8575 -2.8084 -2.8084 -2.8084 -2.8084 -2.7793 -2.7793 -2.7793 -2.7793 1.3529 1.3529 1.3529 1.3529 1.6084 1.6084 1.6084 1.6084 4.3031 4.3031 4.3031 4.3031 4.4618 4.4618 4.4619 4.4619 4.9944 4.9944 4.9946 4.9946 5.4497 5.4497 5.4498 5.4498 6.0300 6.0300 6.0301 6.0301 8.8130 8.8130 8.8130 8.8130 10.3092 10.3092 10.3092 10.3092 11.0821 11.0821 11.0822 11.0822 11.3774 11.3774 11.3775 11.3775 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 0.4170-0.0000 ( 7682 PWs) bands (ev): -8.0747 -8.0747 -8.0706 -8.0706 -7.9340 -7.9340 -7.9308 -7.9308 -7.3303 -7.3303 -7.3291 -7.3291 -7.1035 -7.1035 -7.1034 -7.1034 -7.0803 -7.0803 -7.0787 -7.0787 -5.6873 -5.6873 -5.3980 -5.3980 -5.1111 -5.1111 -5.0213 -5.0213 -5.0009 -5.0009 -4.9387 -4.9387 -4.7660 -4.7660 -4.7149 -4.7149 -2.8645 -2.8645 -2.8366 -2.8366 -2.8305 -2.8305 -2.8081 -2.8081 -2.7815 -2.7815 -2.7559 -2.7559 1.1572 1.1572 1.2895 1.2895 1.6965 1.6965 2.0132 2.0132 3.2460 3.2460 3.2812 3.2812 4.8052 4.8052 4.9922 4.9922 5.3149 5.3149 5.3834 5.3834 5.6654 5.6654 5.8723 5.8723 6.1256 6.1256 6.4480 6.4480 8.6268 8.6268 8.8242 8.8242 9.4613 9.4613 9.5095 9.5095 10.4920 10.4920 11.1670 11.1671 11.3125 11.3125 11.4697 11.4697 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 = 0.2500-0.4333-0.1457 ( 7685 PWs) bands (ev): -8.0929 -8.0929 -8.0433 -8.0433 -7.9650 -7.9650 -7.9397 -7.9397 -7.3799 -7.3799 -7.2315 -7.2315 -7.1488 -7.1488 -7.1075 -7.1075 -7.0657 -7.0657 -7.0433 -7.0433 -5.7943 -5.7943 -5.2848 -5.2848 -5.1070 -5.1070 -5.0488 -5.0488 -5.0203 -5.0203 -4.9126 -4.9126 -4.8152 -4.8152 -4.6715 -4.6715 -2.9377 -2.9377 -2.8703 -2.8703 -2.7847 -2.7847 -2.7805 -2.7805 -2.7576 -2.7576 -2.7413 -2.7413 0.9622 0.9622 1.3704 1.3704 1.7718 1.7718 2.0393 2.0393 3.5579 3.5579 4.3062 4.3062 4.3865 4.3865 4.6454 4.6454 4.9965 4.9965 5.2347 5.2347 5.3941 5.3941 5.6392 5.6392 5.9380 5.9380 6.2828 6.2828 8.4035 8.4035 8.9757 8.9757 9.7988 9.7988 9.9935 9.9935 10.3128 10.3128 11.0168 11.0168 11.2919 11.2919 11.5388 11.5388 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 = 0.2500-0.4333-0.7287 ( 7676 PWs) bands (ev): -8.0911 -8.0911 -8.0437 -8.0437 -7.9618 -7.9618 -7.9397 -7.9397 -7.3791 -7.3791 -7.2279 -7.2279 -7.1477 -7.1477 -7.1077 -7.1077 -7.0669 -7.0669 -7.0434 -7.0434 -5.6492 -5.6492 -5.2895 -5.2895 -5.0997 -5.0997 -5.0311 -5.0311 -5.0000 -5.0000 -4.9705 -4.9705 -4.8673 -4.8673 -4.7839 -4.7839 -2.9345 -2.9345 -2.8869 -2.8869 -2.7938 -2.7938 -2.7791 -2.7791 -2.7694 -2.7694 -2.7361 -2.7361 0.6849 0.6849 1.1546 1.1546 1.4814 1.4814 2.4332 2.4332 3.9995 3.9995 4.3086 4.3086 4.4452 4.4452 4.8905 4.8905 5.2821 5.2821 5.4656 5.4656 5.5450 5.5450 5.7418 5.7418 5.9844 5.9844 6.6251 6.6251 8.3284 8.3284 9.0737 9.0737 9.3677 9.3677 9.5182 9.5182 9.6725 9.6725 10.7510 10.7510 11.1319 11.1319 11.5362 11.5364 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 = 0.2500-0.1499 0.0000 ( 7687 PWs) bands (ev): -8.1026 -8.1026 -8.0026 -8.0026 -7.9869 -7.9869 -7.9850 -7.9850 -7.3737 -7.3737 -7.2011 -7.2011 -7.1849 -7.1849 -7.0735 -7.0735 -7.0508 -7.0508 -7.0493 -7.0493 -6.0360 -6.0360 -5.2069 -5.2069 -5.1003 -5.1003 -5.0729 -5.0729 -5.0323 -5.0323 -4.8506 -4.8506 -4.7126 -4.7126 -4.5798 -4.5798 -2.9688 -2.9688 -2.8724 -2.8724 -2.7816 -2.7816 -2.7775 -2.7775 -2.7167 -2.7167 -2.7064 -2.7064 0.9492 0.9492 1.5420 1.5420 2.2611 2.2611 2.5125 2.5125 3.0583 3.0583 3.6213 3.6213 4.0756 4.0756 4.3592 4.3592 4.5193 4.5193 4.6441 4.6441 5.2763 5.2763 5.7153 5.7153 6.1757 6.1757 6.3353 6.3353 8.6244 8.6244 9.0346 9.0346 9.5375 9.5375 10.6690 10.6690 10.8146 10.8146 11.0993 11.0993 11.5031 11.5031 12.2400 12.2400 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 = 0.2500-0.1499 0.2915 ( 7678 PWs) bands (ev): -8.1016 -8.1016 -8.0024 -8.0024 -7.9862 -7.9862 -7.9823 -7.9823 -7.3737 -7.3737 -7.1959 -7.1959 -7.1836 -7.1836 -7.0741 -7.0741 -7.0514 -7.0514 -7.0496 -7.0496 -5.9255 -5.9255 -5.2040 -5.2040 -5.0746 -5.0746 -5.0587 -5.0587 -5.0432 -5.0432 -4.8967 -4.8967 -4.7514 -4.7514 -4.6854 -4.6854 -2.9689 -2.9689 -2.8919 -2.8919 -2.7818 -2.7818 -2.7769 -2.7769 -2.7255 -2.7255 -2.7118 -2.7118 0.7633 0.7633 1.1667 1.1667 1.9269 1.9269 3.0365 3.0365 3.1506 3.1506 3.8667 3.8667 4.2782 4.2782 4.6998 4.6998 4.9717 4.9717 5.2297 5.2297 5.4423 5.4423 5.5034 5.5034 5.7707 5.7707 6.3856 6.3856 8.4665 8.4665 8.9842 8.9842 9.2045 9.2045 10.5652 10.5652 10.7313 10.7313 10.7878 10.7878 11.2739 11.2739 11.4718 11.4718 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 = 0.2500-0.1499-0.5830 ( 7650 PWs) bands (ev): -8.1007 -8.1007 -8.0022 -8.0022 -7.9860 -7.9860 -7.9790 -7.9790 -7.3735 -7.3735 -7.1918 -7.1918 -7.1815 -7.1815 -7.0746 -7.0746 -7.0520 -7.0520 -7.0499 -7.0499 -5.7782 -5.7782 -5.1853 -5.1853 -5.1138 -5.1138 -5.0728 -5.0728 -4.9961 -4.9961 -4.9185 -4.9185 -4.8891 -4.8891 -4.7350 -4.7350 -2.9690 -2.9690 -2.9070 -2.9070 -2.7831 -2.7831 -2.7816 -2.7816 -2.7337 -2.7337 -2.7155 -2.7155 0.6392 0.6392 0.9500 0.9500 1.6300 1.6300 3.0786 3.0786 3.4916 3.4916 4.5691 4.5691 4.6565 4.6565 4.7787 4.7787 4.9447 4.9447 5.4031 5.4031 5.4974 5.4974 5.6310 5.6310 5.8802 5.8802 6.6187 6.6187 7.7328 7.7328 9.0191 9.0191 9.3257 9.3257 9.9405 9.9405 10.1999 10.1999 10.4425 10.4425 11.1539 11.1539 11.3423 11.3423 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 =-0.5000-0.2671-0.2915 ( 7694 PWs) bands (ev): -8.0728 -8.0728 -8.0728 -8.0728 -7.9323 -7.9323 -7.9323 -7.9323 -7.3300 -7.3300 -7.3300 -7.3300 -7.1029 -7.1029 -7.1029 -7.1029 -7.0794 -7.0794 -7.0794 -7.0794 -5.5404 -5.5404 -5.5403 -5.5403 -5.0702 -5.0702 -5.0701 -5.0701 -4.9824 -4.9824 -4.9824 -4.9824 -4.7325 -4.7325 -4.7324 -4.7324 -2.8550 -2.8550 -2.8550 -2.8550 -2.8135 -2.8135 -2.8135 -2.8135 -2.7727 -2.7727 -2.7727 -2.7727 1.3033 1.3033 1.3033 1.3033 1.6409 1.6409 1.6409 1.6409 3.8776 3.8776 3.8777 3.8777 4.5853 4.5853 4.5854 4.5854 5.2495 5.2495 5.2496 5.2496 5.6985 5.6985 5.6985 5.6985 6.0095 6.0095 6.0096 6.0096 8.8715 8.8715 8.8715 8.8715 9.8779 9.8779 9.8779 9.8779 10.6296 10.6296 10.6296 10.6296 11.5220 11.5220 11.5220 11.5220 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 =-0.5000-0.2671 0.0000 ( 7681 PWs) bands (ev): -8.0738 -8.0738 -8.0718 -8.0718 -7.9331 -7.9331 -7.9314 -7.9314 -7.3302 -7.3302 -7.3296 -7.3296 -7.1030 -7.1030 -7.1028 -7.1028 -7.0798 -7.0798 -7.0790 -7.0790 -5.6101 -5.6101 -5.4627 -5.4627 -5.0934 -5.0934 -5.0351 -5.0351 -5.0099 -5.0099 -4.9501 -4.9501 -4.7740 -4.7740 -4.7170 -4.7170 -2.8609 -2.8609 -2.8488 -2.8488 -2.8218 -2.8218 -2.8016 -2.8016 -2.7857 -2.7857 -2.7643 -2.7643 1.2532 1.2532 1.3856 1.3856 1.5080 1.5080 1.7991 1.7991 3.6402 3.6402 3.9060 3.9060 4.5249 4.5249 4.8277 4.8277 5.1692 5.1692 5.3295 5.3295 5.5634 5.5634 5.8085 5.8085 5.8975 5.8975 6.1718 6.1718 8.4656 8.4656 9.2229 9.2229 9.7307 9.7307 10.1757 10.1757 10.5549 10.5549 10.9715 10.9715 11.0804 11.0804 11.3190 11.3190 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 0.0164-0.1457 ( 7685 PWs) bands (ev): -8.0929 -8.0929 -8.0433 -8.0433 -7.9650 -7.9650 -7.9397 -7.9397 -7.3799 -7.3799 -7.2315 -7.2315 -7.1488 -7.1488 -7.1075 -7.1075 -7.0657 -7.0657 -7.0433 -7.0433 -5.7943 -5.7943 -5.2848 -5.2848 -5.1070 -5.1070 -5.0488 -5.0488 -5.0203 -5.0203 -4.9126 -4.9126 -4.8152 -4.8152 -4.6715 -4.6715 -2.9377 -2.9377 -2.8703 -2.8703 -2.7847 -2.7847 -2.7805 -2.7805 -2.7576 -2.7576 -2.7413 -2.7413 0.9622 0.9622 1.3704 1.3704 1.7718 1.7718 2.0393 2.0393 3.5579 3.5579 4.3062 4.3062 4.3865 4.3865 4.6454 4.6454 4.9965 4.9965 5.2347 5.2347 5.3941 5.3941 5.6392 5.6392 5.9380 5.9380 6.2828 6.2828 8.4035 8.4035 8.9757 8.9757 9.7988 9.7988 9.9935 9.9935 10.3128 10.3128 11.0168 11.0168 11.2919 11.2919 11.5388 11.5388 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 0.0164-0.7287 ( 7676 PWs) bands (ev): -8.0911 -8.0911 -8.0437 -8.0437 -7.9618 -7.9618 -7.9397 -7.9397 -7.3791 -7.3791 -7.2279 -7.2279 -7.1477 -7.1477 -7.1077 -7.1077 -7.0669 -7.0669 -7.0434 -7.0434 -5.6492 -5.6492 -5.2895 -5.2895 -5.0997 -5.0997 -5.0311 -5.0311 -5.0000 -5.0000 -4.9705 -4.9705 -4.8673 -4.8673 -4.7839 -4.7839 -2.9345 -2.9345 -2.8869 -2.8869 -2.7938 -2.7938 -2.7791 -2.7791 -2.7694 -2.7694 -2.7361 -2.7361 0.6849 0.6849 1.1546 1.1546 1.4814 1.4814 2.4332 2.4332 3.9995 3.9995 4.3086 4.3086 4.4452 4.4452 4.8905 4.8905 5.2821 5.2821 5.4656 5.4656 5.5450 5.5450 5.7418 5.7418 5.9844 5.9844 6.6251 6.6251 8.3284 8.3284 9.0737 9.0737 9.3677 9.3677 9.5182 9.5182 9.6725 9.6725 10.7510 10.7510 11.1319 11.1319 11.5358 11.5366 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 =-0.5000-0.8339-0.5830 ( 7676 PWs) bands (ev): -8.1017 -8.1017 -8.0023 -8.0023 -7.9867 -7.9867 -7.9819 -7.9819 -7.3736 -7.3736 -7.1979 -7.1979 -7.1818 -7.1818 -7.0740 -7.0740 -7.0510 -7.0510 -7.0493 -7.0493 -5.8737 -5.8737 -5.2140 -5.2140 -5.1749 -5.1749 -5.0734 -5.0734 -4.9958 -4.9958 -4.8980 -4.8980 -4.8117 -4.8117 -4.6156 -4.6156 -2.9689 -2.9689 -2.8917 -2.8917 -2.7823 -2.7823 -2.7818 -2.7818 -2.7174 -2.7174 -2.7170 -2.7170 0.9436 0.9436 1.3530 1.3530 1.8098 1.8098 2.2653 2.2653 3.3502 3.3502 3.8287 3.8287 4.3698 4.3698 5.0068 5.0068 5.0582 5.0582 5.2612 5.2612 5.4244 5.4244 5.8394 5.8394 5.9317 5.9317 6.2612 6.2612 8.3149 8.3149 8.7002 8.7002 9.0052 9.0052 9.8609 9.8609 10.0403 10.0403 10.5956 10.5956 11.8542 11.8542 12.0743 12.0743 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 =-0.5000-0.8339-0.2915 ( 7650 PWs) bands (ev): -8.1007 -8.1007 -8.0022 -8.0022 -7.9860 -7.9860 -7.9790 -7.9790 -7.3735 -7.3735 -7.1918 -7.1918 -7.1815 -7.1815 -7.0746 -7.0746 -7.0520 -7.0520 -7.0499 -7.0499 -5.7782 -5.7782 -5.1852 -5.1852 -5.1137 -5.1137 -5.0728 -5.0728 -4.9961 -4.9961 -4.9185 -4.9185 -4.8891 -4.8891 -4.7351 -4.7351 -2.9690 -2.9690 -2.9070 -2.9070 -2.7831 -2.7831 -2.7816 -2.7816 -2.7337 -2.7337 -2.7155 -2.7155 0.6392 0.6392 0.9500 0.9500 1.6300 1.6300 3.0786 3.0786 3.4916 3.4916 4.5691 4.5691 4.6565 4.6565 4.7787 4.7787 4.9448 4.9448 5.4031 5.4031 5.4975 5.4975 5.6309 5.6309 5.8802 5.8802 6.6186 6.6186 7.7328 7.7328 9.0191 9.0191 9.3257 9.3257 9.9405 9.9405 10.1999 10.1999 10.4426 10.4426 11.1539 11.1539 11.3423 11.3423 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 =-0.5000-0.8339-1.1660 ( 7678 PWs) bands (ev): -8.0995 -8.0995 -8.0019 -8.0019 -7.9860 -7.9860 -7.9760 -7.9760 -7.3734 -7.3734 -7.1864 -7.1864 -7.1810 -7.1810 -7.0752 -7.0752 -7.0531 -7.0531 -7.0506 -7.0506 -5.6527 -5.6527 -5.0922 -5.0922 -5.0739 -5.0739 -5.0703 -5.0703 -5.0213 -5.0213 -4.9446 -4.9446 -4.9389 -4.9389 -4.9262 -4.9262 -2.9692 -2.9692 -2.9190 -2.9190 -2.7887 -2.7887 -2.7821 -2.7821 -2.7452 -2.7452 -2.7170 -2.7170 0.3861 0.3861 0.7295 0.7295 1.4996 1.4996 3.9313 3.9313 3.9385 3.9385 4.6898 4.6898 4.8113 4.8113 4.8385 4.8385 4.9319 4.9319 4.9663 4.9663 5.4227 5.4227 5.5934 5.5934 6.1874 6.1874 7.0782 7.0782 7.4734 7.4734 9.3659 9.3659 9.5136 9.5136 9.7883 9.7883 9.7971 9.7971 10.3641 10.3641 10.5869 10.5869 11.0664 11.0664 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 the Fermi energy is 7.2758 ev ! total energy = -596.85992625 Ry Harris-Foulkes estimate = -596.85992626 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -173.13594836 Ry hartree contribution = 137.20433382 Ry xc contribution = -182.58407812 Ry ewald contribution = -378.34423360 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TlInSe2.save init_run : 2.77s CPU 2.87s WALL ( 1 calls) electrons : 86.24s CPU 87.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.49s CPU 75.41s WALL ( 11 calls) sum_band : 11.00s CPU 11.15s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.71s CPU 0.72s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 552 calls) cegterg : 73.02s CPU 73.86s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.37s WALL ( 264 calls) addusdens : 0.37s CPU 0.38s WALL ( 11 calls) Called by *egterg: h_psi : 46.36s CPU 47.12s WALL ( 1101 calls) s_psi : 3.75s CPU 3.74s WALL ( 1101 calls) g_psi : 0.04s CPU 0.05s WALL ( 813 calls) cdiaghg : 18.86s CPU 18.87s WALL ( 1053 calls) cegterg:over : 2.32s CPU 2.35s WALL ( 813 calls) cegterg:upda : 1.43s CPU 1.45s WALL ( 813 calls) cegterg:last : 0.58s CPU 0.60s WALL ( 264 calls) cdiaghg:chol : 0.78s CPU 0.85s WALL ( 1053 calls) cdiaghg:inve : 0.60s CPU 0.58s WALL ( 1053 calls) cdiaghg:para : 1.17s CPU 1.19s WALL ( 2106 calls) Called by h_psi: h_psi:vloc : 41.47s CPU 42.22s WALL ( 1101 calls) h_psi:vnl : 4.82s CPU 4.82s WALL ( 1101 calls) add_vuspsi : 2.40s CPU 2.41s WALL ( 1101 calls) General routines calbec : 3.29s CPU 3.29s WALL ( 1365 calls) fft : 0.08s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 48.15s CPU 48.98s WALL ( 301440 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 32.18s CPU 32.70s WALL ( 301863 calls) PWSCF : 1m35.19s CPU 1m43.58s WALL This run was terminated on: 5:35:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=