Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:51 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 31 8 2427 1305 188 Max 48 32 9 2430 1325 193 Sum 3399 2241 617 174851 94671 13681 bravais-lattice index = 14 lattice parameter (alat) = 11.7730 a.u. unit-cell volume = 2399.7436 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 11.772993 celldm(2)= 1.160193 celldm(3)= 1.267576 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 1.160193 0.000000 ) a(3) = ( 0.000000 0.000000 1.267576 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.861926 -0.000000 ) b(3) = ( 0.000000 0.000000 0.788907 ) PseudoPot. # 1 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. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ta 13.00 180.94790 Ta( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6337881 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6337881 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6337881 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6337881 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2629691), wk = 0.0555556 k( 3) = ( 0.0000000 0.2873086 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2873086 0.2629691), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2629691), wk = 0.1111111 k( 7) = ( 0.2500000 0.2873086 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2873086 0.2629691), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2629691), wk = 0.0555556 k( 11) = ( -0.5000000 0.2873086 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2873086 0.2629691), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 174851 G-vectors FFT dimensions: ( 64, 72, 80) Smooth grid: 94671 G-vectors FFT dimensions: ( 50, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 340, 168) NL pseudopotentials 1.41 Mb ( 170, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2429) G-vector shells 0.01 Mb ( 1202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 340, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.79 Mb ( 544, 2, 168) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 139.99395, renormalised to 140.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 67.6 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 total cpu time spent up to now is 21.4 secs total energy = -1189.54335338 Ry Harris-Foulkes estimate = -1194.24474972 Ry estimated scf accuracy < 5.43427957 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 5.3 total cpu time spent up to now is 43.3 secs total energy = -1178.23397549 Ry Harris-Foulkes estimate = -1218.82819918 Ry estimated scf accuracy < 249.69141692 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 4.1 total cpu time spent up to now is 63.5 secs total energy = -1193.26987272 Ry Harris-Foulkes estimate = -1193.95173865 Ry estimated scf accuracy < 3.46217873 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 1.9 total cpu time spent up to now is 73.4 secs total energy = -1193.45007874 Ry Harris-Foulkes estimate = -1193.52456214 Ry estimated scf accuracy < 0.73172886 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 3.1 total cpu time spent up to now is 84.7 secs total energy = -1193.41802291 Ry Harris-Foulkes estimate = -1193.48405227 Ry estimated scf accuracy < 0.40208216 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.2 total cpu time spent up to now is 97.1 secs total energy = -1193.44613374 Ry Harris-Foulkes estimate = -1193.45355262 Ry estimated scf accuracy < 0.01691723 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 5.8 total cpu time spent up to now is 119.7 secs total energy = -1193.46316514 Ry Harris-Foulkes estimate = -1193.46453006 Ry estimated scf accuracy < 0.00377758 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 4.2 total cpu time spent up to now is 132.3 secs total energy = -1193.46306196 Ry Harris-Foulkes estimate = -1193.46349870 Ry estimated scf accuracy < 0.00122308 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 2.9 total cpu time spent up to now is 144.5 secs total energy = -1193.46330311 Ry Harris-Foulkes estimate = -1193.46334241 Ry estimated scf accuracy < 0.00021367 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 1.9 total cpu time spent up to now is 154.4 secs total energy = -1193.46331204 Ry Harris-Foulkes estimate = -1193.46332185 Ry estimated scf accuracy < 0.00002743 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 167.5 secs total energy = -1193.46331872 Ry Harris-Foulkes estimate = -1193.46332012 Ry estimated scf accuracy < 0.00000711 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.9 total cpu time spent up to now is 177.4 secs total energy = -1193.46331951 Ry Harris-Foulkes estimate = -1193.46331953 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 4.4 total cpu time spent up to now is 196.4 secs total energy = -1193.46331956 Ry Harris-Foulkes estimate = -1193.46331962 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 206.7 secs total energy = -1193.46331957 Ry Harris-Foulkes estimate = -1193.46331958 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 1.7 total cpu time spent up to now is 216.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11835 PWs) bands (ev): -57.5121 -57.5121 -57.5069 -57.5069 -57.5000 -57.5000 -57.4948 -57.4948 -30.4329 -30.4329 -30.4151 -30.4151 -30.3918 -30.3918 -30.3727 -30.3727 -21.8320 -21.8320 -21.8304 -21.8304 -21.7925 -21.7925 -21.7495 -21.7495 -21.7323 -21.7323 -21.6728 -21.6728 -21.6106 -21.6106 -21.5848 -21.5848 -2.7388 -2.7388 -1.4105 -1.4105 -1.2665 -1.2665 -1.1322 -1.1322 -1.1131 -1.1131 -0.7570 -0.7570 -0.6884 -0.6884 -0.4111 -0.4111 3.8396 3.8396 3.9441 3.9441 4.6457 4.6457 4.8540 4.8540 5.7238 5.7238 5.8314 5.8314 5.8898 5.8898 5.9883 5.9883 5.9927 5.9927 6.1935 6.1935 6.2398 6.2398 6.3256 6.3256 6.4232 6.4232 6.5204 6.5204 6.8279 6.8279 7.0311 7.0311 7.0862 7.0862 7.1683 7.1683 7.2541 7.2541 7.5701 7.5701 7.6843 7.6843 7.7935 7.7935 7.8532 7.8532 7.8861 7.8861 8.0006 8.0006 8.0302 8.0302 8.1301 8.1301 8.1869 8.1869 8.2174 8.2174 8.4391 8.4391 8.5378 8.5378 8.6621 8.6621 8.7897 8.7897 8.8865 8.8865 8.8907 8.8907 9.0149 9.0149 9.1569 9.1569 9.3247 9.3247 9.3940 9.3940 9.5047 9.5047 9.7081 9.7081 10.0629 10.0629 10.1952 10.1952 10.2084 10.2084 10.3044 10.3044 10.6207 10.6207 10.7505 10.7505 11.5054 11.5054 11.7224 11.7224 11.7956 11.7956 12.2682 12.2682 12.3490 12.3490 12.4939 12.4939 12.5952 12.5952 12.6718 12.6718 12.9675 12.9675 12.9880 12.9880 13.0097 13.0097 13.2731 13.2731 13.3553 13.3553 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3179 0.3179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2630 ( 11826 PWs) bands (ev): -57.5111 -57.5111 -57.5087 -57.5087 -57.4983 -57.4983 -57.4958 -57.4958 -30.4295 -30.4295 -30.4215 -30.4215 -30.3852 -30.3852 -30.3761 -30.3761 -21.8331 -21.8331 -21.8329 -21.8329 -21.7806 -21.7806 -21.7606 -21.7606 -21.7164 -21.7164 -21.6888 -21.6888 -21.6023 -21.6023 -21.5899 -21.5899 -2.5165 -2.5165 -1.9241 -1.9241 -1.3332 -1.3332 -1.1833 -1.1833 -0.7379 -0.7379 -0.6907 -0.6907 -0.6611 -0.6611 -0.5196 -0.5196 4.0917 4.0917 4.2147 4.2147 4.6934 4.6934 5.0871 5.0871 5.2327 5.2327 5.4721 5.4721 5.7736 5.7736 5.9617 5.9617 6.1120 6.1120 6.2410 6.2410 6.2575 6.2575 6.3787 6.3787 6.4511 6.4511 6.6864 6.6864 6.7565 6.7565 6.9648 6.9648 7.0869 7.0869 7.1608 7.1608 7.2215 7.2215 7.4203 7.4203 7.5003 7.5003 7.6047 7.6047 7.8654 7.8654 7.9662 7.9662 7.9782 7.9782 8.1148 8.1148 8.1923 8.1923 8.3624 8.3624 8.4309 8.4309 8.5407 8.5407 8.6109 8.6109 8.6558 8.6558 8.7319 8.7319 8.8106 8.8106 8.9290 8.9290 9.0394 9.0394 9.0959 9.0959 9.1481 9.1481 9.4584 9.4584 9.5057 9.5057 9.8075 9.8075 10.0297 10.0297 10.1635 10.1635 10.1990 10.1990 10.2663 10.2663 10.4505 10.4505 10.5285 10.5285 11.2313 11.2313 11.7781 11.7781 11.8033 11.8033 11.9504 11.9504 12.1613 12.1613 12.3485 12.3485 12.5781 12.5781 12.6159 12.6159 12.6846 12.6846 12.8201 12.8201 12.9516 12.9516 13.0478 13.0478 13.1054 13.1054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2873-0.0000 ( 11827 PWs) bands (ev): -57.5120 -57.5120 -57.5069 -57.5069 -57.5000 -57.5000 -57.4948 -57.4948 -30.4328 -30.4328 -30.4154 -30.4154 -30.3918 -30.3918 -30.3725 -30.3725 -21.8320 -21.8320 -21.8306 -21.8306 -21.7925 -21.7925 -21.7494 -21.7494 -21.7321 -21.7321 -21.6730 -21.6730 -21.6106 -21.6106 -21.5846 -21.5846 -2.5659 -2.5659 -1.7228 -1.7228 -1.2290 -1.2290 -1.1427 -1.1427 -0.9847 -0.9847 -0.8238 -0.8238 -0.5973 -0.5973 -0.5920 -0.5920 4.0512 4.0512 4.4482 4.4482 4.5366 4.5366 4.5470 4.5470 5.5999 5.5999 5.7300 5.7300 5.8782 5.8782 5.8988 5.8988 6.0314 6.0314 6.3104 6.3104 6.4087 6.4087 6.4693 6.4693 6.5445 6.5445 6.5898 6.5898 6.9093 6.9093 7.0880 7.0880 7.1210 7.1210 7.1696 7.1696 7.3210 7.3210 7.5505 7.5505 7.6175 7.6175 7.7238 7.7238 7.7499 7.7499 7.8437 7.8437 7.9043 7.9043 8.0067 8.0067 8.0377 8.0377 8.2089 8.2089 8.2465 8.2465 8.3288 8.3288 8.4985 8.4985 8.6391 8.6391 8.6868 8.6868 8.9492 8.9492 9.0004 9.0004 9.0946 9.0946 9.2294 9.2294 9.2847 9.2847 9.3707 9.3707 9.4589 9.4589 9.6780 9.6780 9.7883 9.7883 10.0031 10.0031 10.1137 10.1137 10.2520 10.2520 10.4397 10.4397 10.6627 10.6627 11.4841 11.4841 11.5324 11.5324 11.7359 11.7359 11.8852 11.8852 12.3218 12.3218 12.5242 12.5242 12.5378 12.5378 12.6200 12.6200 12.7198 12.7198 13.2984 13.2984 13.3735 13.3735 13.4352 13.4352 13.6169 13.6169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2873 0.2630 ( 11840 PWs) bands (ev): -57.5111 -57.5111 -57.5087 -57.5087 -57.4982 -57.4982 -57.4958 -57.4958 -30.4297 -30.4297 -30.4215 -30.4215 -30.3852 -30.3852 -30.3761 -30.3761 -21.8333 -21.8333 -21.8330 -21.8330 -21.7805 -21.7805 -21.7607 -21.7607 -21.7165 -21.7165 -21.6888 -21.6888 -21.6022 -21.6022 -21.5900 -21.5900 -2.3479 -2.3479 -1.7798 -1.7798 -1.6008 -1.6008 -1.3167 -1.3167 -0.7630 -0.7630 -0.7286 -0.7286 -0.6021 -0.6021 -0.5942 -0.5942 4.3341 4.3341 4.7114 4.7114 4.7964 4.7964 5.0485 5.0485 5.2404 5.2404 5.6059 5.6059 5.7366 5.7366 5.8186 5.8186 5.9312 5.9312 6.0060 6.0060 6.1871 6.1871 6.3264 6.3264 6.4859 6.4859 6.7246 6.7246 6.8521 6.8521 6.8862 6.8862 7.1843 7.1843 7.2049 7.2049 7.3196 7.3196 7.3592 7.3592 7.5170 7.5170 7.7015 7.7015 7.7555 7.7555 7.8079 7.8079 7.9836 7.9836 8.0725 8.0725 8.2126 8.2126 8.2730 8.2730 8.3933 8.3933 8.5100 8.5100 8.5373 8.5373 8.6694 8.6694 8.7243 8.7243 8.8288 8.8288 8.9611 8.9611 9.0543 9.0543 9.0940 9.0940 9.2056 9.2056 9.3152 9.3152 9.4178 9.4178 9.6648 9.6648 9.7106 9.7106 10.0614 10.0614 10.1744 10.1744 10.2127 10.2127 10.3460 10.3460 10.9067 10.9067 11.2609 11.2609 11.6557 11.6557 11.7145 11.7145 12.0530 12.0530 12.1143 12.1143 12.1935 12.1935 12.3532 12.3532 12.6334 12.6334 12.7321 12.7321 13.1000 13.1000 13.3147 13.3147 13.5077 13.5077 13.5849 13.5849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11835 PWs) bands (ev): -57.5103 -57.5103 -57.5051 -57.5051 -57.5018 -57.5018 -57.4967 -57.4967 -30.4270 -30.4270 -30.4089 -30.4089 -30.3977 -30.3977 -30.3787 -30.3787 -21.8141 -21.8141 -21.8075 -21.8075 -21.7757 -21.7757 -21.7554 -21.7554 -21.7270 -21.7270 -21.6823 -21.6823 -21.6348 -21.6348 -21.6113 -21.6113 -2.5307 -2.5307 -1.3943 -1.3943 -1.2429 -1.2429 -1.1255 -1.1255 -1.0694 -1.0694 -1.0237 -1.0237 -0.7900 -0.7900 -0.5130 -0.5130 3.9699 3.9699 4.4033 4.4033 4.6281 4.6281 4.6842 4.6842 5.0852 5.0852 5.2822 5.2822 5.5741 5.5741 5.9238 5.9238 6.0406 6.0406 6.2208 6.2208 6.3778 6.3778 6.6618 6.6618 6.7783 6.7783 6.8650 6.8650 6.9988 6.9988 7.1069 7.1069 7.1568 7.1568 7.3407 7.3407 7.4199 7.4199 7.5509 7.5509 7.6047 7.6047 7.6868 7.6868 7.8715 7.8715 7.9751 7.9751 8.0534 8.0534 8.0972 8.0972 8.1190 8.1190 8.2247 8.2247 8.3351 8.3351 8.5418 8.5418 8.6128 8.6128 8.6698 8.6698 8.8339 8.8339 8.8664 8.8664 9.0380 9.0380 9.0847 9.0847 9.2142 9.2142 9.3725 9.3725 9.4573 9.4573 9.5534 9.5534 9.6113 9.6113 9.8423 9.8423 9.8935 9.8935 10.1334 10.1334 10.4135 10.4135 10.6005 10.6005 10.7294 10.7294 11.0193 11.0193 11.5332 11.5332 11.6656 11.6656 12.0143 12.0143 12.1015 12.1015 12.4199 12.4199 12.6992 12.6992 12.7951 12.7951 12.8458 12.8458 12.9533 12.9533 13.2317 13.2317 13.4923 13.4923 13.6428 13.6428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6877 0.6877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2630 ( 11845 PWs) bands (ev): -57.5094 -57.5094 -57.5071 -57.5071 -57.4997 -57.4997 -57.4975 -57.4975 -30.4239 -30.4239 -30.4160 -30.4160 -30.3903 -30.3903 -30.3820 -30.3820 -21.8130 -21.8130 -21.8093 -21.8093 -21.7695 -21.7695 -21.7593 -21.7593 -21.7176 -21.7176 -21.6959 -21.6959 -21.6274 -21.6274 -21.6163 -21.6163 -2.3225 -2.3225 -1.7779 -1.7779 -1.3256 -1.3256 -1.1921 -1.1921 -0.9651 -0.9651 -0.7638 -0.7638 -0.7498 -0.7498 -0.6703 -0.6703 4.2229 4.2229 4.5580 4.5580 4.8001 4.8001 4.8630 4.8630 5.1657 5.1657 5.3263 5.3263 5.5326 5.5326 5.6773 5.6773 5.8869 5.8869 6.1560 6.1560 6.4994 6.4994 6.5997 6.5997 6.7261 6.7261 6.8684 6.8684 6.9360 6.9360 7.0292 7.0292 7.1786 7.1786 7.2467 7.2467 7.3492 7.3492 7.3678 7.3678 7.4869 7.4869 7.6276 7.6276 7.8723 7.8723 7.9509 7.9509 8.0455 8.0455 8.1257 8.1257 8.1964 8.1964 8.3327 8.3327 8.3921 8.3921 8.4868 8.4868 8.5652 8.5652 8.6467 8.6467 8.7098 8.7098 8.8050 8.8050 8.9051 8.9051 9.0603 9.0603 9.1245 9.1245 9.2690 9.2690 9.4970 9.4970 9.5949 9.5949 9.6926 9.6926 9.7952 9.7952 9.9563 9.9563 10.0939 10.0939 10.4476 10.4476 10.6740 10.6740 10.8227 10.8227 10.9233 10.9233 11.6303 11.6303 11.6972 11.6972 12.0272 12.0272 12.1723 12.1723 12.3026 12.3026 12.5917 12.5917 12.6590 12.6590 12.7439 12.7439 12.8013 12.8013 12.9951 12.9951 13.2711 13.2711 13.5276 13.5276 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2873-0.0000 ( 11815 PWs) bands (ev): -57.5103 -57.5103 -57.5051 -57.5051 -57.5018 -57.5018 -57.4966 -57.4966 -30.4268 -30.4268 -30.4090 -30.4090 -30.3978 -30.3978 -30.3786 -30.3786 -21.8142 -21.8142 -21.8074 -21.8074 -21.7758 -21.7758 -21.7552 -21.7552 -21.7269 -21.7269 -21.6824 -21.6824 -21.6349 -21.6349 -21.6113 -21.6113 -2.3610 -2.3610 -1.6213 -1.6213 -1.2171 -1.2171 -1.1432 -1.1432 -1.0508 -1.0508 -0.9124 -0.9124 -0.8701 -0.8701 -0.6313 -0.6313 4.3906 4.3906 4.4194 4.4194 4.4435 4.4435 4.5830 4.5830 5.0195 5.0195 5.1866 5.1866 5.5036 5.5036 6.2242 6.2242 6.3231 6.3231 6.3474 6.3474 6.5418 6.5418 6.5952 6.5952 6.6547 6.6547 6.8603 6.8603 6.9708 6.9708 7.0629 7.0629 7.2444 7.2444 7.3180 7.3180 7.4219 7.4219 7.5423 7.5423 7.6036 7.6036 7.6492 7.6492 7.7747 7.7747 7.9361 7.9361 8.0199 8.0199 8.0785 8.0785 8.1244 8.1244 8.1893 8.1893 8.3160 8.3160 8.4856 8.4856 8.6299 8.6299 8.6927 8.6927 8.8462 8.8462 8.9182 8.9182 9.0130 9.0130 9.1486 9.1486 9.2448 9.2448 9.3632 9.3632 9.4592 9.4592 9.5439 9.5439 9.6576 9.6576 9.7873 9.7873 9.8887 9.8887 9.9772 9.9772 10.1254 10.1254 10.5624 10.5624 10.8254 10.8254 11.0535 11.0535 11.4395 11.4395 11.7036 11.7036 11.8660 11.8660 12.2094 12.2094 12.5018 12.5018 12.6648 12.6648 12.7856 12.7856 12.8808 12.8808 13.0517 13.0517 13.2707 13.2707 13.5220 13.5220 13.6257 13.6257 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2873 0.2630 ( 11828 PWs) bands (ev): -57.5094 -57.5094 -57.5071 -57.5071 -57.4998 -57.4998 -57.4975 -57.4975 -30.4238 -30.4238 -30.4161 -30.4161 -30.3904 -30.3904 -30.3819 -30.3819 -21.8130 -21.8130 -21.8092 -21.8092 -21.7695 -21.7695 -21.7592 -21.7592 -21.7175 -21.7175 -21.6960 -21.6960 -21.6275 -21.6275 -21.6162 -21.6162 -2.1594 -2.1594 -1.6474 -1.6474 -1.5119 -1.5119 -1.2729 -1.2729 -0.9683 -0.9683 -0.8234 -0.8234 -0.7849 -0.7849 -0.7393 -0.7393 4.5701 4.5701 4.6521 4.6521 4.7216 4.7216 4.8495 4.8495 5.0902 5.0902 5.2695 5.2695 5.4504 5.4504 5.9949 5.9949 6.0799 6.0799 6.2221 6.2221 6.4142 6.4142 6.5854 6.5854 6.6540 6.6540 6.7984 6.7984 6.9369 6.9369 7.0681 7.0681 7.1356 7.1356 7.2960 7.2960 7.3617 7.3617 7.4360 7.4360 7.5126 7.5126 7.5920 7.5920 7.7811 7.7811 7.8982 7.8982 8.0482 8.0482 8.1161 8.1161 8.1539 8.1539 8.2836 8.2836 8.3502 8.3502 8.4683 8.4683 8.5441 8.5441 8.6443 8.6443 8.6927 8.6927 8.8242 8.8242 8.9233 8.9233 9.0580 9.0580 9.1739 9.1739 9.2558 9.2558 9.3252 9.3252 9.4727 9.4727 9.6907 9.6907 9.7897 9.7897 9.9079 9.9079 10.0326 10.0326 10.5050 10.5050 10.7531 10.7531 10.7992 10.7992 10.9614 10.9614 11.5424 11.5424 11.6282 11.6282 12.0585 12.0585 12.1533 12.1533 12.2811 12.2811 12.3968 12.3968 12.6744 12.6744 12.7421 12.7421 13.0900 13.0900 13.1815 13.1815 13.3410 13.3410 13.4413 13.4413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2782 0.2782 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11868 PWs) bands (ev): -57.5061 -57.5061 -57.5061 -57.5061 -57.5009 -57.5009 -57.5009 -57.5009 -30.4123 -30.4123 -30.4123 -30.4123 -30.3939 -30.3939 -30.3939 -30.3939 -21.7902 -21.7902 -21.7902 -21.7902 -21.7421 -21.7421 -21.7421 -21.7421 -21.7185 -21.7185 -21.7185 -21.7185 -21.6551 -21.6551 -21.6551 -21.6551 -1.9660 -1.9660 -1.9660 -1.9660 -1.1655 -1.1655 -1.1655 -1.1655 -1.0202 -1.0202 -1.0202 -1.0202 -0.7663 -0.7663 -0.7663 -0.7663 4.4046 4.4046 4.4046 4.4046 4.5393 4.5393 4.5393 4.5393 4.8367 4.8367 4.8367 4.8367 5.8850 5.8850 5.8850 5.8850 6.4003 6.4003 6.4003 6.4003 6.5246 6.5246 6.5246 6.5246 6.6316 6.6316 6.6316 6.6316 6.9172 6.9172 6.9172 6.9172 7.4009 7.4009 7.4009 7.4009 7.6001 7.6001 7.6001 7.6001 7.7529 7.7529 7.7529 7.7529 7.8940 7.8940 7.8940 7.8940 7.9873 7.9873 7.9873 7.9873 8.3225 8.3225 8.3225 8.3225 8.5580 8.5580 8.5580 8.5580 8.6520 8.6520 8.6520 8.6520 9.0128 9.0128 9.0128 9.0128 9.3365 9.3365 9.3365 9.3365 9.3623 9.3623 9.3623 9.3623 9.5092 9.5092 9.5092 9.5092 9.6792 9.6792 9.6792 9.6792 9.7880 9.7880 9.7880 9.7880 10.1331 10.1331 10.1331 10.1331 11.1901 11.1901 11.1901 11.1901 11.3418 11.3418 11.3418 11.3418 11.7012 11.7012 11.7012 11.7012 12.7757 12.7757 12.7757 12.7757 13.0932 13.0932 13.0932 13.0932 13.2141 13.2141 13.2141 13.2141 13.3677 13.3677 13.3677 13.3677 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2630 ( 11820 PWs) bands (ev): -57.5060 -57.5060 -57.5060 -57.5060 -57.5009 -57.5009 -57.5009 -57.5009 -30.4121 -30.4121 -30.4118 -30.4118 -30.3941 -30.3941 -30.3938 -30.3938 -21.7859 -21.7859 -21.7840 -21.7840 -21.7529 -21.7529 -21.7506 -21.7506 -21.7118 -21.7118 -21.7108 -21.7108 -21.6591 -21.6591 -21.6562 -21.6562 -1.8107 -1.8107 -1.8057 -1.8057 -1.4114 -1.4114 -1.4112 -1.4112 -0.9713 -0.9713 -0.9485 -0.9485 -0.8027 -0.8027 -0.7887 -0.7887 4.6079 4.6079 4.6096 4.6096 4.7422 4.7422 4.7691 4.7691 5.1330 5.1330 5.1699 5.1699 5.6928 5.6928 5.6972 5.6972 5.7557 5.7557 5.9027 5.9027 6.2845 6.2845 6.4446 6.4446 6.8493 6.8493 6.9143 6.9143 7.0695 7.0695 7.0970 7.0970 7.2817 7.2817 7.3379 7.3379 7.5159 7.5159 7.6286 7.6286 7.7413 7.7413 7.7982 7.7982 7.8468 7.8468 7.8857 7.8857 8.0029 8.0029 8.0588 8.0588 8.3100 8.3100 8.3233 8.3233 8.3923 8.3923 8.4366 8.4366 8.6044 8.6044 8.6160 8.6160 8.7208 8.7208 8.7399 8.7399 9.1642 9.1642 9.1738 9.1738 9.2770 9.2770 9.2865 9.2865 9.4147 9.4147 9.4863 9.4863 9.6185 9.6185 9.6391 9.6391 9.8495 9.8495 9.8989 9.8989 10.3276 10.3276 10.5430 10.5430 11.1679 11.1679 11.2293 11.2293 11.4479 11.4479 11.5355 11.5355 11.7935 11.7935 11.8852 11.8852 12.3365 12.3365 12.3439 12.3439 12.7918 12.7918 12.8854 12.8854 13.1311 13.1311 13.1831 13.1831 13.3761 13.3761 13.4487 13.4487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11806 PWs) bands (ev): -57.5060 -57.5060 -57.5060 -57.5060 -57.5009 -57.5009 -57.5009 -57.5009 -30.4122 -30.4122 -30.4122 -30.4122 -30.3937 -30.3937 -30.3937 -30.3937 -21.7901 -21.7901 -21.7901 -21.7901 -21.7420 -21.7420 -21.7420 -21.7420 -21.7185 -21.7185 -21.7185 -21.7185 -21.6550 -21.6550 -21.6550 -21.6550 -1.8206 -1.8206 -1.8206 -1.8206 -1.2598 -1.2598 -1.2598 -1.2598 -1.1323 -1.1323 -1.1323 -1.1323 -0.7541 -0.7541 -0.7541 -0.7541 4.3268 4.3268 4.3268 4.3268 4.6019 4.6019 4.6019 4.6019 4.8914 4.8914 4.8914 4.8914 5.7974 5.7974 5.7974 5.7974 6.2870 6.2870 6.2870 6.2870 6.7825 6.7825 6.7825 6.7825 6.8954 6.8954 6.8954 6.8954 6.9548 6.9548 6.9548 6.9548 7.3615 7.3615 7.3615 7.3615 7.5170 7.5170 7.5170 7.5170 7.7225 7.7225 7.7225 7.7225 7.9228 7.9228 7.9228 7.9228 7.9702 7.9702 7.9702 7.9702 8.3066 8.3066 8.3066 8.3066 8.4798 8.4798 8.4798 8.4798 8.6812 8.6812 8.6812 8.6812 9.0205 9.0205 9.0205 9.0205 9.2041 9.2041 9.2041 9.2041 9.4210 9.4210 9.4210 9.4210 9.5364 9.5364 9.5364 9.5364 9.6970 9.6970 9.6970 9.6970 9.9479 9.9479 9.9479 9.9479 10.0983 10.0983 10.0983 10.0983 11.1031 11.1031 11.1031 11.1031 11.3857 11.3857 11.3857 11.3857 11.9555 11.9555 11.9555 11.9555 12.7736 12.7736 12.7736 12.7736 13.1086 13.1086 13.1086 13.1086 13.1764 13.1764 13.1764 13.1764 13.2868 13.2868 13.2868 13.2868 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2630 ( 11808 PWs) bands (ev): -57.5060 -57.5060 -57.5060 -57.5060 -57.5009 -57.5009 -57.5009 -57.5009 -30.4121 -30.4121 -30.4118 -30.4118 -30.3941 -30.3941 -30.3937 -30.3937 -21.7859 -21.7859 -21.7840 -21.7840 -21.7529 -21.7529 -21.7506 -21.7506 -21.7118 -21.7118 -21.7108 -21.7108 -21.6591 -21.6591 -21.6562 -21.6562 -1.6838 -1.6838 -1.6724 -1.6724 -1.3492 -1.3492 -1.3367 -1.3367 -1.1350 -1.1350 -1.1267 -1.1267 -0.8851 -0.8851 -0.8826 -0.8826 4.5900 4.5900 4.5936 4.5936 4.8217 4.8217 4.8434 4.8434 5.0012 5.0012 5.0125 5.0125 5.5804 5.5804 5.6380 5.6380 6.2241 6.2241 6.2992 6.2992 6.4604 6.4604 6.6271 6.6271 6.7841 6.7841 6.8515 6.8515 7.0274 7.0274 7.0844 7.0844 7.2929 7.2929 7.3711 7.3711 7.4354 7.4354 7.5271 7.5271 7.7130 7.7130 7.7774 7.7774 7.8970 7.8970 7.9100 7.9100 8.0378 8.0378 8.0837 8.0837 8.2061 8.2061 8.2238 8.2238 8.4001 8.4001 8.4390 8.4390 8.6287 8.6287 8.6446 8.6446 8.7317 8.7317 8.7648 8.7648 9.0190 9.0190 9.0741 9.0741 9.2450 9.2450 9.2828 9.2828 9.3778 9.3778 9.3825 9.3825 9.6839 9.6839 9.7183 9.7183 9.9088 9.9088 9.9572 9.9572 10.4031 10.4031 10.6188 10.6188 11.1167 11.1167 11.1852 11.1852 11.3379 11.3379 11.3723 11.3723 12.0395 12.0395 12.0459 12.0459 12.3054 12.3054 12.4483 12.4483 12.8290 12.8290 12.8617 12.8617 12.9766 12.9766 13.0697 13.0697 13.2230 13.2230 13.2704 13.2704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7401 ev ! total energy = -1193.46331957 Ry Harris-Foulkes estimate = -1193.46331957 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -607.57507640 Ry hartree contribution = 399.35945255 Ry xc contribution = -464.12373870 Ry ewald contribution = -521.12354036 Ry smearing contrib. (-TS) = -0.00041666 Ry convergence has been achieved in 15 iterations Writing output data file TaNiTe2.save init_run : 4.69s CPU 4.81s WALL ( 1 calls) electrons : 206.32s CPU 207.81s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 4.18s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 178.39s CPU 179.62s WALL ( 15 calls) sum_band : 24.15s CPU 24.38s WALL ( 15 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.21s CPU 0.20s WALL ( 16 calls) newd : 3.52s CPU 3.55s WALL ( 16 calls) mix_rho : 0.13s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.25s WALL ( 372 calls) cegterg : 173.29s CPU 174.44s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.66s CPU 3.63s WALL ( 180 calls) addusdens : 1.56s CPU 1.57s WALL ( 15 calls) Called by *egterg: h_psi : 96.28s CPU 97.40s WALL ( 774 calls) s_psi : 16.14s CPU 16.11s WALL ( 774 calls) g_psi : 0.10s CPU 0.11s WALL ( 582 calls) cdiaghg : 47.28s CPU 47.41s WALL ( 762 calls) cegterg:over : 6.97s CPU 6.95s WALL ( 582 calls) cegterg:upda : 4.42s CPU 4.35s WALL ( 582 calls) cegterg:last : 2.08s CPU 2.09s WALL ( 190 calls) cdiaghg:chol : 1.91s CPU 1.94s WALL ( 762 calls) cdiaghg:inve : 1.68s CPU 1.67s WALL ( 762 calls) cdiaghg:para : 3.37s CPU 3.41s WALL ( 1524 calls) Called by h_psi: h_psi:vloc : 72.73s CPU 73.83s WALL ( 774 calls) h_psi:vnl : 23.40s CPU 23.41s WALL ( 774 calls) add_vuspsi : 12.02s CPU 12.03s WALL ( 774 calls) General routines calbec : 15.66s CPU 15.63s WALL ( 954 calls) fft : 0.49s CPU 0.50s WALL ( 480 calls) ffts : 0.04s CPU 0.05s WALL ( 124 calls) fftw : 83.26s CPU 84.74s WALL ( 388976 calls) interpolate : 0.14s CPU 0.15s WALL ( 124 calls) Parallel routines fft_scatter : 63.00s CPU 63.84s WALL ( 389580 calls) PWSCF : 3m39.99s CPU 3m43.74s WALL This run was terminated on: 7:49:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=