Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:28:12 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 44 29 8 1971 1059 160 Max 46 30 9 1975 1078 165 Sum 3189 2109 593 142047 76987 11621 bravais-lattice index = 14 lattice parameter (alat) = 12.3123 a.u. unit-cell volume = 1951.3742 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 12.312321 celldm(2)= 1.000000 celldm(3)= 1.045492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.045492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.956487 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Te 6.00 127.60000 Te( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5227461 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5227461 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5227461 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5227461 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5227461 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5227461 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5227461 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5227461 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 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 0.2391218), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4782436), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2391218), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4782436), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2391218), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4782436), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2391218), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4782436), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2391218), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4782436), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2391218), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4782436), 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 = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 142047 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 76987 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 272, 88) NL pseudopotentials 0.71 Mb ( 136, 340) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 1974) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 272, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.91 Mb ( 340, 2, 88) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 73.99660, renormalised to 74.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 50.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.0 secs total energy = -509.66988281 Ry Harris-Foulkes estimate = -509.81288157 Ry estimated scf accuracy < 0.23021915 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 4.6 total cpu time spent up to now is 45.4 secs total energy = -509.52501199 Ry Harris-Foulkes estimate = -509.95124558 Ry estimated scf accuracy < 1.39219011 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 4.4 total cpu time spent up to now is 62.1 secs total energy = -509.74746643 Ry Harris-Foulkes estimate = -509.77422571 Ry estimated scf accuracy < 0.10114874 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 71.6 secs total energy = -509.76047899 Ry Harris-Foulkes estimate = -509.76111795 Ry estimated scf accuracy < 0.00164998 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 7.0 total cpu time spent up to now is 90.8 secs total energy = -509.76112698 Ry Harris-Foulkes estimate = -509.76119611 Ry estimated scf accuracy < 0.00029800 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 2.3 total cpu time spent up to now is 100.2 secs total energy = -509.76114871 Ry Harris-Foulkes estimate = -509.76115541 Ry estimated scf accuracy < 0.00002657 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 4.4 total cpu time spent up to now is 116.1 secs total energy = -509.76115915 Ry Harris-Foulkes estimate = -509.76116152 Ry estimated scf accuracy < 0.00000986 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 2.2 total cpu time spent up to now is 125.2 secs total energy = -509.76115991 Ry Harris-Foulkes estimate = -509.76116002 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-10, avg # of iterations = 5.0 total cpu time spent up to now is 142.0 secs total energy = -509.76116013 Ry Harris-Foulkes estimate = -509.76116017 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 1.7 total cpu time spent up to now is 152.1 secs total energy = -509.76116014 Ry Harris-Foulkes estimate = -509.76116014 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 4.3 total cpu time spent up to now is 166.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9599 PWs) bands (ev): -60.0043 -60.0043 -59.9993 -59.9993 -32.8935 -32.8935 -32.8723 -32.8723 -24.2699 -24.2699 -24.1824 -24.1824 -24.1531 -24.1531 -24.1413 -24.1413 -5.3732 -5.3732 -4.0384 -4.0384 -3.0371 -3.0371 -2.6389 -2.6389 -2.5709 -2.5709 -2.5103 -2.5103 -2.1286 -2.1286 -2.1271 -2.1271 1.9603 1.9603 2.0627 2.0627 2.8264 2.8264 3.7988 3.7988 3.8433 3.8433 4.1037 4.1037 4.1226 4.1226 4.6330 4.6330 4.9730 4.9730 5.0474 5.0474 5.0827 5.0827 5.2918 5.2918 5.7563 5.7563 5.8656 5.8656 6.6586 6.6586 6.8758 6.8758 7.1189 7.1189 7.2014 7.2014 7.3890 7.3890 7.7365 7.7365 8.6074 8.6074 9.3173 9.3173 9.6348 9.6348 9.7552 9.7552 10.0613 10.0613 10.2643 10.2643 10.2844 10.2844 10.3493 10.3493 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 0.9966 0.9966 0.0000 0.0000 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 0.2391 ( 9575 PWs) bands (ev): -60.0036 -60.0036 -60.0000 -60.0000 -32.8903 -32.8903 -32.8753 -32.8753 -24.2515 -24.2515 -24.1781 -24.1781 -24.1604 -24.1604 -24.1574 -24.1574 -5.2190 -5.2190 -4.2932 -4.2932 -2.9619 -2.9619 -2.5882 -2.5882 -2.5707 -2.5707 -2.5107 -2.5107 -2.2097 -2.2097 -2.1984 -2.1984 2.1976 2.1976 2.6305 2.6305 2.7448 2.7448 3.3723 3.3723 3.7241 3.7241 3.9543 3.9543 4.2162 4.2162 4.5249 4.5249 4.7460 4.7460 5.3547 5.3547 5.4642 5.4642 5.6374 5.6374 5.9664 5.9664 6.1053 6.1053 6.2133 6.2133 6.4783 6.4783 6.7950 6.7950 6.9169 6.9169 7.1295 7.1295 8.1946 8.1946 8.3305 8.3305 9.3022 9.3022 9.6590 9.6590 9.8786 9.8786 10.0084 10.0084 10.1543 10.1543 10.3904 10.3904 10.5207 10.5207 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 0.0000 0.0000 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 0.0000-0.4782 ( 9636 PWs) bands (ev): -60.0018 -60.0018 -60.0018 -60.0018 -32.8829 -32.8829 -32.8829 -32.8829 -24.2064 -24.2064 -24.2064 -24.2064 -24.1678 -24.1678 -24.1678 -24.1678 -4.8025 -4.8025 -4.8025 -4.8025 -2.7766 -2.7766 -2.7766 -2.7766 -2.3973 -2.3973 -2.3973 -2.3973 -2.3593 -2.3593 -2.3593 -2.3593 2.8188 2.8188 2.8188 2.8188 2.8724 2.8724 2.8724 2.8724 4.1941 4.1941 4.1941 4.1941 4.2145 4.2145 4.2145 4.2145 4.5047 4.5047 4.5047 4.5047 5.9521 5.9521 5.9521 5.9521 6.0803 6.0803 6.0803 6.0803 6.3302 6.3302 6.3302 6.3302 6.4224 6.4224 6.4224 6.4224 7.7160 7.7160 7.7160 7.7160 8.9546 8.9546 8.9546 8.9546 9.7884 9.7884 9.7884 9.7884 9.8380 9.8380 9.8380 9.8380 10.1419 10.1419 10.1419 10.1419 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 9628 PWs) bands (ev): -60.0043 -60.0043 -59.9993 -59.9993 -32.8936 -32.8936 -32.8723 -32.8723 -24.2700 -24.2700 -24.1824 -24.1824 -24.1533 -24.1533 -24.1412 -24.1412 -5.1965 -5.1965 -3.9076 -3.9076 -3.6803 -3.6803 -2.9702 -2.9702 -2.4975 -2.4975 -2.2345 -2.2345 -2.0730 -2.0730 -1.9639 -1.9639 2.2010 2.2010 2.2459 2.2459 2.8040 2.8040 3.1174 3.1174 3.9281 3.9281 4.0910 4.0910 4.2071 4.2071 4.4268 4.4268 5.0421 5.0421 5.2445 5.2445 5.5012 5.5012 5.6135 5.6135 5.9030 5.9030 6.3180 6.3180 6.6177 6.6177 6.7236 6.7236 7.0200 7.0200 7.1659 7.1659 7.3469 7.3469 7.8992 7.8992 8.1480 8.1480 8.9769 8.9769 9.3314 9.3314 9.8523 9.8523 9.9185 9.9185 9.9699 9.9699 10.3840 10.3840 10.4985 10.4985 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 0.0000 0.0000 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 0.2500 0.2391 ( 9592 PWs) bands (ev): -60.0036 -60.0036 -60.0000 -60.0000 -32.8904 -32.8904 -32.8753 -32.8753 -24.2514 -24.2514 -24.1781 -24.1781 -24.1604 -24.1604 -24.1575 -24.1575 -5.0448 -5.0448 -4.1475 -4.1475 -3.5886 -3.5886 -3.0883 -3.0883 -2.4488 -2.4488 -2.2265 -2.2265 -2.1023 -2.1023 -1.9927 -1.9927 2.3448 2.3448 2.6238 2.6238 2.8472 2.8472 3.0385 3.0385 3.7330 3.7330 3.9350 3.9350 4.2304 4.2304 4.6257 4.6257 5.1491 5.1491 5.3331 5.3331 5.6087 5.6087 5.8121 5.8121 6.1094 6.1094 6.1751 6.1751 6.3612 6.3612 6.5923 6.5923 6.7630 6.7630 6.9223 6.9223 7.1519 7.1519 7.9353 7.9353 8.2164 8.2164 8.9296 8.9296 9.3565 9.3565 9.7868 9.7868 9.9374 9.9374 10.1925 10.1925 10.4063 10.4063 10.6130 10.6130 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 0.0000 0.0000 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 0.2500-0.4782 ( 9596 PWs) bands (ev): -60.0018 -60.0018 -60.0018 -60.0018 -32.8828 -32.8828 -32.8828 -32.8828 -24.2063 -24.2063 -24.2063 -24.2063 -24.1679 -24.1679 -24.1679 -24.1679 -4.6386 -4.6386 -4.6369 -4.6369 -3.3529 -3.3529 -3.3504 -3.3504 -2.3245 -2.3245 -2.3208 -2.3208 -2.0632 -2.0632 -2.0598 -2.0598 2.5172 2.5172 2.5276 2.5276 3.1380 3.1380 3.1547 3.1547 3.9923 3.9923 4.0570 4.0570 4.3520 4.3520 4.4022 4.4022 5.0387 5.0387 5.1142 5.1142 5.6056 5.6056 5.6427 5.6427 6.0001 6.0001 6.0858 6.0858 6.2993 6.2993 6.4546 6.4546 6.8544 6.8544 6.9765 6.9765 7.4520 7.4520 7.5639 7.5639 8.8321 8.8321 8.8532 8.8532 9.3918 9.3918 9.4233 9.4233 9.7543 9.7543 9.8068 9.8068 10.4200 10.4200 10.4359 10.4359 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 9630 PWs) bands (ev): -60.0043 -60.0043 -59.9994 -59.9994 -32.8937 -32.8937 -32.8721 -32.8721 -24.2701 -24.2701 -24.1824 -24.1824 -24.1534 -24.1534 -24.1412 -24.1412 -4.8784 -4.8784 -4.2474 -4.2474 -3.5641 -3.5641 -3.4916 -3.4916 -2.3800 -2.3800 -2.1211 -2.1211 -1.9746 -1.9746 -1.9694 -1.9694 2.2731 2.2731 2.5153 2.5153 2.8436 2.8436 2.9850 2.9850 3.6349 3.6349 3.8341 3.8341 4.5078 4.5078 4.6472 4.6472 5.1117 5.1117 5.3950 5.3950 5.5006 5.5006 5.6909 5.6909 5.9353 5.9353 6.5325 6.5325 6.7610 6.7610 7.0824 7.0824 7.0921 7.0921 7.1689 7.1689 7.1911 7.1911 7.5525 7.5525 8.0732 8.0732 9.0232 9.0232 9.1668 9.1668 9.3503 9.3503 9.7292 9.7292 9.7506 9.7506 9.9974 9.9974 10.5619 10.5619 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 0.0000 0.0000 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 = 0.0000-0.5000 0.2391 ( 9606 PWs) bands (ev): -60.0036 -60.0036 -60.0001 -60.0001 -32.8904 -32.8904 -32.8753 -32.8753 -24.2514 -24.2514 -24.1781 -24.1781 -24.1605 -24.1605 -24.1576 -24.1576 -4.7237 -4.7237 -4.1515 -4.1515 -3.8097 -3.8097 -3.6189 -3.6189 -2.3462 -2.3462 -2.1614 -2.1614 -1.9620 -1.9620 -1.9586 -1.9586 2.2548 2.2548 2.6544 2.6544 2.9429 2.9429 3.1461 3.1461 3.6329 3.6329 3.9197 3.9197 4.5635 4.5635 4.7308 4.7308 4.9342 4.9342 5.5251 5.5251 5.5911 5.5911 5.9485 5.9485 6.2322 6.2322 6.3507 6.3507 6.4360 6.4360 6.5743 6.5743 6.9534 6.9534 7.0781 7.0781 7.3060 7.3060 7.4438 7.4438 8.3340 8.3340 8.9362 8.9362 9.1037 9.1037 9.2030 9.2030 9.4934 9.4934 10.0279 10.0279 10.3618 10.3618 10.5656 10.5656 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 0.0000 0.0000 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 = 0.0000-0.5000-0.4782 ( 9608 PWs) bands (ev): -60.0018 -60.0018 -60.0018 -60.0018 -32.8828 -32.8828 -32.8828 -32.8828 -24.2063 -24.2063 -24.2063 -24.2063 -24.1679 -24.1679 -24.1679 -24.1679 -4.3091 -4.3091 -4.3091 -4.3091 -3.9012 -3.9012 -3.9012 -3.9012 -2.2566 -2.2566 -2.2566 -2.2566 -1.9471 -1.9471 -1.9471 -1.9471 2.3360 2.3360 2.3360 2.3360 3.2408 3.2408 3.2408 3.2408 4.4061 4.4061 4.4061 4.4061 4.5304 4.5304 4.5304 4.5304 5.0267 5.0267 5.0267 5.0267 5.4682 5.4682 5.4682 5.4682 6.0383 6.0383 6.0383 6.0383 6.7196 6.7196 6.7196 6.7196 6.9426 6.9426 6.9426 6.9426 7.5356 7.5356 7.5356 7.5356 8.9324 8.9324 8.9324 8.9324 9.0420 9.0420 9.0420 9.0420 9.3094 9.3094 9.3094 9.3094 10.1328 10.1328 10.1328 10.1328 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 9622 PWs) bands (ev): -60.0043 -60.0043 -59.9993 -59.9993 -32.8936 -32.8936 -32.8722 -32.8722 -24.2700 -24.2700 -24.1824 -24.1824 -24.1533 -24.1533 -24.1412 -24.1412 -5.0145 -5.0145 -3.8213 -3.8213 -3.7661 -3.7661 -3.1284 -3.1284 -3.0003 -3.0003 -2.2832 -2.2832 -1.9882 -1.9882 -1.7473 -1.7473 2.4346 2.4346 2.5582 2.5582 3.0322 3.0322 3.0797 3.0797 4.0330 4.0330 4.0933 4.0933 4.3133 4.3133 4.4890 4.4890 4.7168 4.7168 5.2573 5.2573 5.4935 5.4935 5.7043 5.7043 5.9376 5.9376 6.2539 6.2539 6.5335 6.5335 6.7867 6.7867 6.8846 6.8846 7.2192 7.2192 7.2964 7.2964 7.4065 7.4065 8.0775 8.0775 8.6853 8.6853 9.3403 9.3403 9.7016 9.7016 9.8986 9.8986 10.1566 10.1566 10.5363 10.5363 10.6155 10.6155 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 0.4874 0.4874 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 0.2500 0.2391 ( 9634 PWs) bands (ev): -60.0036 -60.0036 -60.0001 -60.0001 -32.8905 -32.8905 -32.8754 -32.8754 -24.2515 -24.2515 -24.1782 -24.1782 -24.1605 -24.1605 -24.1576 -24.1576 -4.8672 -4.8672 -4.0140 -4.0140 -3.7060 -3.7060 -3.2267 -3.2267 -2.9245 -2.9245 -2.4138 -2.4138 -1.9493 -1.9493 -1.7804 -1.7804 2.6413 2.6413 2.8499 2.8499 2.9814 2.9814 3.0468 3.0468 3.8124 3.8124 4.2397 4.2397 4.4158 4.4158 4.6011 4.6011 5.0275 5.0275 5.3266 5.3266 5.4184 5.4184 5.8062 5.8062 5.9445 5.9445 6.1951 6.1951 6.2704 6.2704 6.4252 6.4252 6.6968 6.6968 7.0654 7.0654 7.2685 7.2685 7.4828 7.4828 8.2273 8.2273 8.8240 8.8240 9.1223 9.1223 9.8397 9.8397 10.0395 10.0395 10.2534 10.2534 10.3770 10.3770 10.5504 10.5504 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 0.0000 0.0000 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 0.2500-0.4782 ( 9638 PWs) bands (ev): -60.0019 -60.0019 -60.0019 -60.0019 -32.8829 -32.8829 -32.8829 -32.8829 -24.2064 -24.2064 -24.2064 -24.2064 -24.1680 -24.1680 -24.1680 -24.1680 -4.4768 -4.4768 -4.4741 -4.4741 -3.4780 -3.4780 -3.4779 -3.4779 -2.6898 -2.6898 -2.6870 -2.6870 -1.8631 -1.8631 -1.8590 -1.8590 2.6893 2.6893 2.6966 2.6966 3.2646 3.2646 3.2821 3.2821 4.3858 4.3858 4.4183 4.4183 4.4904 4.4904 4.5651 4.5651 4.9179 4.9179 4.9394 4.9394 5.5824 5.5824 5.6871 5.6871 5.7588 5.7588 5.7840 5.7840 6.1274 6.1274 6.2370 6.2370 6.9183 6.9183 7.0078 7.0078 7.3791 7.3791 7.5632 7.5632 8.6797 8.6797 8.7285 8.7285 9.3085 9.3085 9.3371 9.3371 9.9394 9.9394 9.9526 9.9526 10.2736 10.2736 10.3177 10.3177 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 0.5890 0.5890 0.0383 0.0383 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 = 0.2500-0.5000 0.0000 ( 9626 PWs) bands (ev): -60.0043 -60.0043 -59.9993 -59.9993 -32.8936 -32.8936 -32.8722 -32.8722 -24.2700 -24.2700 -24.1824 -24.1824 -24.1533 -24.1533 -24.1412 -24.1412 -4.6686 -4.6686 -4.1984 -4.1984 -3.4979 -3.4979 -3.4606 -3.4606 -3.1440 -3.1440 -2.3203 -2.3203 -2.0779 -2.0779 -1.6094 -1.6094 2.7423 2.7423 2.7832 2.7832 3.2210 3.2210 3.5384 3.5384 3.7008 3.7008 3.9015 3.9015 4.2784 4.2784 4.6104 4.6104 5.0273 5.0273 5.2488 5.2488 5.3864 5.3864 5.7790 5.7790 5.9386 5.9386 6.1540 6.1540 6.3556 6.3556 6.7100 6.7100 6.8161 6.8161 6.9147 6.9147 7.0692 7.0692 7.6718 7.6718 7.7820 7.7820 8.3485 8.3485 9.5335 9.5335 9.8058 9.8058 9.8456 9.8456 10.1041 10.1041 10.3886 10.3886 10.5203 10.5203 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 k = 0.2500-0.5000 0.2391 ( 9628 PWs) bands (ev): -60.0036 -60.0036 -60.0001 -60.0001 -32.8905 -32.8905 -32.8753 -32.8753 -24.2515 -24.2515 -24.1782 -24.1782 -24.1604 -24.1604 -24.1577 -24.1577 -4.5228 -4.5228 -4.1040 -4.1040 -3.7006 -3.7006 -3.5817 -3.5817 -3.0523 -3.0523 -2.4808 -2.4808 -2.0098 -2.0098 -1.6764 -1.6764 2.7658 2.7658 3.0971 3.0971 3.2692 3.2692 3.4978 3.4978 3.7863 3.7863 3.9693 3.9693 4.4883 4.4883 4.8805 4.8805 5.0542 5.0542 5.1347 5.1347 5.5268 5.5268 5.8496 5.8496 5.9060 5.9060 6.0557 6.0557 6.2036 6.2036 6.4194 6.4194 6.5631 6.5631 6.9309 6.9309 6.9856 6.9856 7.4156 7.4156 8.0084 8.0084 8.7117 8.7117 9.1225 9.1225 9.7224 9.7224 9.9508 9.9508 10.2398 10.2398 10.4325 10.4325 10.5161 10.5161 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 0.1201 0.1201 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 = 0.2500-0.5000-0.4782 ( 9624 PWs) bands (ev): -60.0018 -60.0018 -60.0018 -60.0018 -32.8829 -32.8829 -32.8829 -32.8829 -24.2063 -24.2063 -24.2063 -24.2063 -24.1679 -24.1679 -24.1679 -24.1679 -4.1415 -4.1415 -4.1383 -4.1383 -3.8579 -3.8579 -3.8572 -3.8572 -2.7984 -2.7984 -2.7926 -2.7926 -1.8431 -1.8431 -1.8416 -1.8416 2.8339 2.8339 2.8538 2.8538 3.6019 3.6019 3.6052 3.6052 4.3652 4.3652 4.3667 4.3667 4.7226 4.7226 4.8004 4.8004 5.0484 5.0484 5.0597 5.0597 5.3526 5.3526 5.4809 5.4809 5.6772 5.6772 5.7323 5.7323 6.2200 6.2200 6.3237 6.3237 6.7224 6.7224 6.8254 6.8254 7.1296 7.1296 7.1519 7.1519 8.6768 8.6768 8.6991 8.6991 9.3399 9.3399 9.3561 9.3561 9.6147 9.6147 9.6263 9.6263 10.2227 10.2227 10.2288 10.2288 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 0.6394 0.6394 0.2562 0.2562 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 =-0.5000-0.5000 0.0000 ( 9636 PWs) bands (ev): -60.0044 -60.0044 -59.9993 -59.9993 -32.8936 -32.8936 -32.8723 -32.8723 -24.2700 -24.2700 -24.1825 -24.1825 -24.1534 -24.1534 -24.1413 -24.1413 -4.1707 -4.1707 -4.1180 -4.1180 -3.9681 -3.9681 -3.4145 -3.4145 -3.4131 -3.4131 -2.5101 -2.5101 -2.2036 -2.2036 -1.5211 -1.5211 3.1877 3.1877 3.7306 3.7306 3.7645 3.7645 3.7893 3.7893 4.0255 4.0255 4.0688 4.0688 4.2144 4.2144 4.3165 4.3165 4.3679 4.3679 5.0194 5.0194 5.0606 5.0606 5.1636 5.1636 6.1726 6.1726 6.2163 6.2163 6.4583 6.4583 6.5582 6.5582 6.6945 6.6945 6.7650 6.7650 6.8337 6.8337 6.9036 6.9036 7.4913 7.4913 8.5145 8.5145 9.4622 9.4622 9.9510 9.9510 10.0017 10.0017 10.3032 10.3032 10.5367 10.5367 10.5647 10.5647 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 k =-0.5000-0.5000 0.2391 ( 9632 PWs) bands (ev): -60.0036 -60.0036 -60.0001 -60.0001 -32.8904 -32.8904 -32.8754 -32.8754 -24.2515 -24.2515 -24.1783 -24.1783 -24.1605 -24.1605 -24.1576 -24.1576 -4.0767 -4.0767 -4.0285 -4.0285 -3.7967 -3.7967 -3.5441 -3.5441 -3.5339 -3.5339 -2.7860 -2.7860 -2.1125 -2.1125 -1.6303 -1.6303 3.6531 3.6531 3.7867 3.7867 3.9105 3.9105 3.9283 3.9283 4.0242 4.0242 4.0665 4.0665 4.2158 4.2158 4.5546 4.5546 4.5928 4.5928 4.6613 4.6613 5.0556 5.0556 5.6190 5.6190 5.8640 5.8640 6.0149 6.0149 6.3157 6.3157 6.3527 6.3527 6.3784 6.3784 6.5809 6.5809 7.0065 7.0065 7.1784 7.1784 7.5544 7.5544 8.7994 8.7994 8.8811 8.8811 9.8090 9.8090 9.9969 9.9969 10.2885 10.2885 10.3875 10.3875 10.4634 10.4634 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 0.0002 0.0002 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 =-0.5000-0.5000-0.4782 ( 9640 PWs) bands (ev): -60.0019 -60.0019 -60.0019 -60.0019 -32.8829 -32.8829 -32.8829 -32.8829 -24.2063 -24.2063 -24.2063 -24.2063 -24.1681 -24.1681 -24.1681 -24.1681 -3.8282 -3.8282 -3.8282 -3.8282 -3.7959 -3.7959 -3.7959 -3.7959 -3.3396 -3.3396 -3.3396 -3.3396 -1.8806 -1.8806 -1.8806 -1.8806 3.9563 3.9563 3.9563 3.9563 4.0703 4.0703 4.0703 4.0703 4.1001 4.1001 4.1001 4.1001 4.3870 4.3870 4.3870 4.3870 5.1831 5.1831 5.1831 5.1831 5.1995 5.1995 5.1995 5.1995 5.3415 5.3415 5.3415 5.3415 6.3388 6.3388 6.3388 6.3388 6.5049 6.5049 6.5049 6.5049 6.8491 6.8491 6.8491 6.8491 8.4124 8.4124 8.4124 8.4124 9.1645 9.1645 9.1645 9.1645 9.6630 9.6630 9.6630 9.6630 10.2435 10.2435 10.2435 10.2435 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 the Fermi energy is 8.6846 ev ! total energy = -509.76116014 Ry Harris-Foulkes estimate = -509.76116014 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.60794231 Ry hartree contribution = 103.62142544 Ry xc contribution = -214.60629196 Ry ewald contribution = -249.16791409 Ry smearing contrib. (-TS) = -0.00043723 Ry convergence has been achieved in 11 iterations Writing output data file TaTe4.save init_run : 4.39s CPU 4.54s WALL ( 1 calls) electrons : 158.21s CPU 159.31s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.07s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 137.61s CPU 138.52s WALL ( 12 calls) sum_band : 18.78s CPU 18.91s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 1.60s CPU 1.62s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 450 calls) cegterg : 134.77s CPU 135.53s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.47s WALL ( 216 calls) addusdens : 0.74s CPU 0.74s WALL ( 12 calls) Called by *egterg: h_psi : 83.89s CPU 84.59s WALL ( 1026 calls) s_psi : 3.86s CPU 3.85s WALL ( 1026 calls) g_psi : 0.06s CPU 0.06s WALL ( 792 calls) cdiaghg : 41.46s CPU 41.54s WALL ( 990 calls) cegterg:over : 4.03s CPU 4.04s WALL ( 792 calls) cegterg:upda : 2.09s CPU 2.16s WALL ( 792 calls) cegterg:last : 0.77s CPU 0.78s WALL ( 216 calls) cdiaghg:chol : 1.41s CPU 1.47s WALL ( 990 calls) cdiaghg:inve : 1.20s CPU 1.14s WALL ( 990 calls) cdiaghg:para : 4.12s CPU 4.03s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 74.50s CPU 75.23s WALL ( 1026 calls) h_psi:vnl : 9.28s CPU 9.27s WALL ( 1026 calls) add_vuspsi : 4.45s CPU 4.50s WALL ( 1026 calls) General routines calbec : 6.50s CPU 6.47s WALL ( 1242 calls) fft : 0.51s CPU 0.50s WALL ( 366 calls) ffts : 0.08s CPU 0.09s WALL ( 96 calls) fftw : 86.69s CPU 87.40s WALL ( 250988 calls) interpolate : 0.25s CPU 0.26s WALL ( 96 calls) Parallel routines fft_scatter : 73.32s CPU 74.17s WALL ( 251450 calls) PWSCF : 2m50.46s CPU 2m53.44s WALL This run was terminated on: 9:31: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=