Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:21 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 61 61 16 3216 3216 444 Max 62 62 17 3222 3222 451 Sum 4441 4441 1185 231775 231775 32191 bravais-lattice index = 14 lattice parameter (alat) = 11.8389 a.u. unit-cell volume = 2398.1508 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.838944 celldm(2)= 1.244154 celldm(3)= 1.301282 celldm(4)= 0.450706 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 1.244154 0.000000 ) a(3) = ( 0.000000 0.586496 1.161618 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.803759 -0.405814 ) b(3) = ( 0.000000 0.000000 0.860868 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 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) Co 17.00 58.93320 Co( 1.00) Te 6.00 127.60000 Te( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6220770 ) ( 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6220770 ) ( 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2869560), wk = 0.0740741 k( 3) = ( 0.0000000 0.2679197 -0.1352714), wk = 0.0740741 k( 4) = ( 0.0000000 0.2679197 0.1516846), wk = 0.0740741 k( 5) = ( 0.0000000 0.2679197 -0.4222274), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2869560), wk = 0.1481481 k( 8) = ( 0.3333333 0.2679197 -0.1352714), wk = 0.1481481 k( 9) = ( 0.3333333 0.2679197 0.1516846), wk = 0.1481481 k( 10) = ( 0.3333333 0.2679197 -0.4222274), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 231775 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.49 Mb ( 808, 202) NL pseudopotentials 3.35 Mb ( 404, 544) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.02 Mb ( 3217) G-vector shells 0.02 Mb ( 3020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.96 Mb ( 808, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 167.99379, renormalised to 168.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 88.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 30.4 secs total energy = -1913.10321560 Ry Harris-Foulkes estimate = -1916.12976362 Ry estimated scf accuracy < 3.73867853 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 4.4 total cpu time spent up to now is 58.4 secs total energy = -1903.45334986 Ry Harris-Foulkes estimate = -1926.52281728 Ry estimated scf accuracy < 155.13441252 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 5.0 total cpu time spent up to now is 92.1 secs total energy = -1914.29032514 Ry Harris-Foulkes estimate = -1916.30119566 Ry estimated scf accuracy < 9.65094421 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 2.8 total cpu time spent up to now is 111.0 secs total energy = -1915.09326294 Ry Harris-Foulkes estimate = -1915.47065478 Ry estimated scf accuracy < 1.75334751 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 1.7 total cpu time spent up to now is 126.4 secs total energy = -1915.26265969 Ry Harris-Foulkes estimate = -1915.29038441 Ry estimated scf accuracy < 0.16653467 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-05, avg # of iterations = 3.1 total cpu time spent up to now is 145.2 secs total energy = -1915.27641980 Ry Harris-Foulkes estimate = -1915.28024327 Ry estimated scf accuracy < 0.01919409 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.3 total cpu time spent up to now is 162.6 secs total energy = -1915.27694454 Ry Harris-Foulkes estimate = -1915.27792213 Ry estimated scf accuracy < 0.00303228 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 5.8 total cpu time spent up to now is 187.2 secs total energy = -1915.27757735 Ry Harris-Foulkes estimate = -1915.27777411 Ry estimated scf accuracy < 0.00078107 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 1.2 total cpu time spent up to now is 202.2 secs total energy = -1915.27760822 Ry Harris-Foulkes estimate = -1915.27763946 Ry estimated scf accuracy < 0.00008707 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-08, avg # of iterations = 3.2 total cpu time spent up to now is 223.2 secs total energy = -1915.27763439 Ry Harris-Foulkes estimate = -1915.27763710 Ry estimated scf accuracy < 0.00001404 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-09, avg # of iterations = 1.2 total cpu time spent up to now is 238.3 secs total energy = -1915.27763466 Ry Harris-Foulkes estimate = -1915.27763527 Ry estimated scf accuracy < 0.00000285 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 256.9 secs total energy = -1915.27763508 Ry Harris-Foulkes estimate = -1915.27763508 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 3.8 total cpu time spent up to now is 280.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28933 PWs) bands (ev): -80.4508 -80.4508 -80.4507 -80.4507 -80.4344 -80.4344 -80.4341 -80.4341 -56.8908 -56.8908 -56.8850 -56.8850 -56.8800 -56.8800 -56.8738 -56.8738 -46.1640 -46.1640 -46.1633 -46.1633 -46.1327 -46.1327 -46.1325 -46.1325 -44.4780 -44.4780 -44.4769 -44.4769 -44.4560 -44.4560 -44.4557 -44.4557 -44.3849 -44.3849 -44.3845 -44.3845 -44.3310 -44.3310 -44.3308 -44.3308 -29.8146 -29.8146 -29.7945 -29.7945 -29.7767 -29.7767 -29.7541 -29.7541 -21.2341 -21.2341 -21.2311 -21.2311 -21.1584 -21.1584 -21.1363 -21.1363 -21.1309 -21.1309 -21.0286 -21.0286 -20.9864 -20.9864 -20.9344 -20.9344 -2.0339 -2.0339 -0.7776 -0.7776 -0.5823 -0.5823 -0.5130 -0.5130 -0.0416 -0.0416 -0.0327 -0.0327 0.0228 0.0228 0.0796 0.0796 4.5766 4.5766 4.7554 4.7554 5.0260 5.0260 5.4281 5.4281 6.3578 6.3578 6.4199 6.4199 6.5544 6.5544 6.7267 6.7267 6.9108 6.9108 7.0598 7.0598 7.2272 7.2272 7.3074 7.3074 7.4591 7.4591 7.7320 7.7320 7.9112 7.9112 7.9430 7.9430 8.0119 8.0119 8.0548 8.0548 8.2238 8.2238 8.2603 8.2603 8.4640 8.4640 8.6105 8.6105 8.6773 8.6773 8.6827 8.6827 8.7820 8.7820 8.8859 8.8859 9.0580 9.0580 9.1399 9.1399 9.1577 9.1577 9.4364 9.4364 9.5558 9.5558 9.6466 9.6466 9.7135 9.7135 9.9808 9.9808 10.0287 10.0287 10.0789 10.0789 10.3605 10.3605 10.3991 10.3991 10.7237 10.7237 10.7422 10.7422 10.7954 10.7954 10.9667 10.9667 10.9878 10.9878 11.2313 11.2313 11.2693 11.2693 11.4665 11.4665 11.7409 11.7409 12.1859 12.1859 12.4332 12.4332 12.5677 12.5677 12.7272 12.7272 12.9602 12.9602 13.1714 13.1714 13.5123 13.5123 13.5842 13.5842 13.6150 13.6150 13.6503 13.6503 14.0700 14.0700 14.1146 14.1146 14.2518 14.2518 14.5234 14.5234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1755 0.1755 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2870 ( 28967 PWs) bands (ev): -80.4510 -80.4510 -80.4509 -80.4509 -80.4345 -80.4345 -80.4342 -80.4342 -56.8908 -56.8908 -56.8850 -56.8850 -56.8800 -56.8800 -56.8738 -56.8738 -46.1640 -46.1640 -46.1634 -46.1634 -46.1327 -46.1327 -46.1325 -46.1325 -44.4780 -44.4780 -44.4769 -44.4769 -44.4560 -44.4560 -44.4557 -44.4557 -44.3849 -44.3849 -44.3845 -44.3845 -44.3310 -44.3310 -44.3309 -44.3309 -29.8146 -29.8146 -29.7945 -29.7945 -29.7767 -29.7767 -29.7541 -29.7541 -21.2341 -21.2341 -21.2311 -21.2311 -21.1584 -21.1584 -21.1363 -21.1363 -21.1309 -21.1309 -21.0286 -21.0286 -20.9864 -20.9864 -20.9344 -20.9344 -1.8607 -1.8607 -1.0701 -1.0701 -0.5931 -0.5931 -0.5485 -0.5485 -0.2005 -0.2005 -0.1088 -0.1088 0.1027 0.1027 0.3122 0.3122 4.8907 4.8907 5.2076 5.2076 5.2756 5.2756 5.6546 5.6546 6.2645 6.2645 6.3572 6.3572 6.4756 6.4756 6.6735 6.6735 6.7510 6.7510 6.8402 6.8402 7.0834 7.0834 7.1297 7.1297 7.2412 7.2412 7.3103 7.3103 7.4225 7.4225 7.7688 7.7688 7.8638 7.8638 8.1914 8.1914 8.2311 8.2311 8.4232 8.4232 8.5212 8.5212 8.5823 8.5823 8.7498 8.7498 8.8587 8.8587 8.8834 8.8834 8.9666 8.9666 9.0105 9.0105 9.0645 9.0645 9.1704 9.1704 9.3499 9.3499 9.5682 9.5682 9.7106 9.7106 9.9072 9.9072 9.9991 9.9991 10.0363 10.0363 10.2064 10.2064 10.2742 10.2742 10.3856 10.3856 10.5433 10.5433 10.8081 10.8081 10.8630 10.8630 10.9677 10.9677 11.0842 11.0842 11.1907 11.1907 11.2719 11.2719 11.4220 11.4220 11.4840 11.4840 12.2110 12.2110 12.4706 12.4706 12.5490 12.5490 12.9857 12.9857 13.2538 13.2538 13.3585 13.3585 13.3892 13.3892 13.4924 13.4924 13.7922 13.7922 13.8532 13.8532 13.9298 13.9298 14.0844 14.0844 14.2992 14.2992 14.3974 14.3974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8075 0.8075 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2679-0.1353 ( 28957 PWs) bands (ev): -80.4508 -80.4508 -80.4507 -80.4507 -80.4345 -80.4345 -80.4344 -80.4344 -56.8899 -56.8899 -56.8873 -56.8873 -56.8776 -56.8776 -56.8748 -56.8748 -46.1639 -46.1639 -46.1635 -46.1635 -46.1326 -46.1326 -46.1325 -46.1325 -44.4778 -44.4778 -44.4772 -44.4772 -44.4559 -44.4559 -44.4558 -44.4558 -44.3848 -44.3848 -44.3846 -44.3846 -44.3309 -44.3309 -44.3308 -44.3308 -29.8111 -29.8111 -29.8021 -29.8021 -29.7685 -29.7685 -29.7582 -29.7582 -21.2334 -21.2334 -21.2312 -21.2312 -21.1577 -21.1577 -21.1512 -21.1512 -21.0995 -21.0995 -21.0566 -21.0566 -20.9669 -20.9669 -20.9440 -20.9440 -1.7692 -1.7692 -1.1001 -1.1001 -0.7587 -0.7587 -0.6382 -0.6382 0.0199 0.0199 0.0301 0.0301 0.0705 0.0705 0.1507 0.1507 4.9930 4.9930 5.0627 5.0627 5.4393 5.4393 5.8833 5.8833 6.0590 6.0590 6.3179 6.3179 6.3862 6.3862 6.5297 6.5297 6.7448 6.7448 6.8507 6.8507 7.0808 7.0808 7.2822 7.2822 7.3423 7.3423 7.5127 7.5127 7.5607 7.5607 7.7404 7.7404 8.0362 8.0362 8.1053 8.1053 8.1763 8.1763 8.3046 8.3046 8.3327 8.3327 8.5270 8.5270 8.6461 8.6461 8.7333 8.7333 8.9201 8.9201 9.0086 9.0086 9.1347 9.1347 9.2574 9.2574 9.3572 9.3572 9.4156 9.4156 9.4678 9.4678 9.6062 9.6062 9.7285 9.7285 9.9175 9.9175 9.9809 9.9809 10.2070 10.2070 10.2905 10.2905 10.4095 10.4095 10.5140 10.5140 10.6085 10.6085 10.8682 10.8682 10.9122 10.9122 11.1513 11.1513 11.1660 11.1660 11.2290 11.2290 11.4908 11.4908 11.5948 11.5948 12.2317 12.2317 12.5337 12.5337 12.6141 12.6141 12.7685 12.7685 12.8391 12.8391 13.0351 13.0351 13.3435 13.3435 13.4591 13.4591 13.5278 13.5278 13.6126 13.6126 13.8766 13.8766 14.1488 14.1488 14.2189 14.2189 14.4482 14.4482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.9627 0.9627 0.2015 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2679 0.1517 ( 28976 PWs) bands (ev): -80.4512 -80.4512 -80.4508 -80.4508 -80.4345 -80.4345 -80.4342 -80.4342 -56.8899 -56.8899 -56.8873 -56.8873 -56.8776 -56.8776 -56.8748 -56.8748 -46.1639 -46.1639 -46.1635 -46.1635 -46.1327 -46.1327 -46.1326 -46.1326 -44.4778 -44.4778 -44.4772 -44.4772 -44.4559 -44.4559 -44.4558 -44.4558 -44.3848 -44.3848 -44.3846 -44.3846 -44.3310 -44.3310 -44.3309 -44.3309 -29.8111 -29.8111 -29.8021 -29.8021 -29.7685 -29.7685 -29.7582 -29.7582 -21.2334 -21.2334 -21.2312 -21.2312 -21.1577 -21.1577 -21.1512 -21.1512 -21.0995 -21.0995 -21.0566 -21.0566 -20.9669 -20.9669 -20.9440 -20.9440 -1.7555 -1.7555 -1.0594 -1.0594 -0.7892 -0.7892 -0.6926 -0.6926 -0.0048 -0.0048 0.0288 0.0288 0.1076 0.1076 0.1571 0.1571 5.0387 5.0387 5.0809 5.0809 5.5743 5.5743 5.9065 5.9065 5.9936 5.9936 6.2835 6.2835 6.4068 6.4068 6.5269 6.5269 6.7592 6.7592 6.7921 6.7921 6.9971 6.9971 7.1227 7.1227 7.2889 7.2889 7.5915 7.5915 7.6391 7.6391 7.7929 7.7929 7.8974 7.8974 8.1278 8.1278 8.1469 8.1469 8.3636 8.3636 8.4830 8.4830 8.5439 8.5439 8.6371 8.6371 8.7318 8.7318 8.8543 8.8543 9.0079 9.0079 9.0647 9.0647 9.2466 9.2466 9.3265 9.3265 9.4035 9.4035 9.5683 9.5683 9.6402 9.6402 9.7336 9.7336 9.9170 9.9170 9.9830 9.9830 10.1323 10.1323 10.2095 10.2095 10.4006 10.4006 10.4638 10.4638 10.6479 10.6479 10.8586 10.8586 10.9136 10.9136 11.1448 11.1448 11.3019 11.3019 11.3608 11.3608 11.4350 11.4350 11.6048 11.6048 12.1489 12.1489 12.4700 12.4700 12.6407 12.6407 12.7091 12.7091 12.7970 12.7970 13.0923 13.0923 13.3641 13.3641 13.4962 13.4962 13.5879 13.5879 13.7008 13.7008 13.8684 13.8684 14.2574 14.2574 14.3124 14.3124 14.3840 14.3840 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2679-0.4222 ( 28988 PWs) bands (ev): -80.4511 -80.4511 -80.4510 -80.4510 -80.4345 -80.4345 -80.4343 -80.4343 -56.8899 -56.8899 -56.8873 -56.8873 -56.8776 -56.8776 -56.8748 -56.8748 -46.1638 -46.1638 -46.1635 -46.1635 -46.1327 -46.1327 -46.1326 -46.1326 -44.4778 -44.4778 -44.4772 -44.4772 -44.4559 -44.4559 -44.4558 -44.4558 -44.3848 -44.3848 -44.3846 -44.3846 -44.3310 -44.3310 -44.3309 -44.3309 -29.8111 -29.8111 -29.8021 -29.8021 -29.7685 -29.7685 -29.7582 -29.7582 -21.2334 -21.2334 -21.2312 -21.2312 -21.1577 -21.1577 -21.1512 -21.1512 -21.0995 -21.0995 -21.0566 -21.0566 -20.9669 -20.9669 -20.9440 -20.9440 -1.5533 -1.5533 -1.2168 -1.2168 -1.0616 -1.0616 -0.5473 -0.5473 -0.0569 -0.0569 0.0187 0.0187 0.1348 0.1348 0.2440 0.2440 5.2095 5.2095 5.4089 5.4089 5.7982 5.7982 5.8537 5.8537 5.9581 5.9581 6.1629 6.1629 6.4982 6.4982 6.5933 6.5933 6.6598 6.6598 6.7011 6.7011 6.7453 6.7453 6.9867 6.9867 7.1921 7.1921 7.5053 7.5053 7.5491 7.5491 7.6463 7.6463 7.8433 7.8433 8.0351 8.0351 8.2028 8.2028 8.2353 8.2353 8.4502 8.4502 8.5173 8.5173 8.7285 8.7285 8.7790 8.7790 8.9515 8.9515 8.9731 8.9731 9.0699 9.0699 9.3043 9.3043 9.3778 9.3778 9.4428 9.4428 9.5557 9.5557 9.7087 9.7087 9.8499 9.8499 9.9559 9.9559 10.0672 10.0672 10.1230 10.1230 10.1962 10.1962 10.3075 10.3075 10.3937 10.3937 10.5642 10.5642 10.8479 10.8479 11.0063 11.0063 11.0646 11.0646 11.1988 11.1988 11.3491 11.3491 11.3985 11.3985 11.7608 11.7608 12.2092 12.2092 12.4899 12.4899 12.6217 12.6217 12.7233 12.7233 12.8588 12.8588 13.2584 13.2584 13.3572 13.3572 13.4917 13.4917 13.6353 13.6353 13.7540 13.7540 13.9412 13.9412 14.0298 14.0298 14.1644 14.1644 14.3858 14.3858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6979 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 28982 PWs) bands (ev): -80.4511 -80.4511 -80.4509 -80.4509 -80.4343 -80.4343 -80.4343 -80.4343 -56.8881 -56.8881 -56.8827 -56.8827 -56.8822 -56.8822 -56.8766 -56.8766 -46.1638 -46.1638 -46.1635 -46.1635 -46.1327 -46.1327 -46.1326 -46.1326 -44.4777 -44.4777 -44.4772 -44.4772 -44.4560 -44.4560 -44.4558 -44.4558 -44.3848 -44.3848 -44.3846 -44.3846 -44.3310 -44.3310 -44.3309 -44.3309 -29.8050 -29.8050 -29.7862 -29.7862 -29.7842 -29.7842 -29.7641 -29.7641 -21.2180 -21.2180 -21.1837 -21.1837 -21.1728 -21.1728 -21.1419 -21.1419 -21.1087 -21.1087 -21.0416 -21.0416 -21.0104 -21.0104 -20.9677 -20.9677 -1.6827 -1.6827 -0.8968 -0.8968 -0.5337 -0.5337 -0.5165 -0.5165 -0.3598 -0.3598 -0.1470 -0.1470 0.0012 0.0012 0.0617 0.0617 4.8162 4.8162 5.0379 5.0379 5.2619 5.2619 5.3297 5.3297 5.4071 5.4071 5.7645 5.7645 6.2290 6.2290 6.8212 6.8212 7.0576 7.0576 7.2589 7.2589 7.4958 7.4958 7.5832 7.5832 7.6604 7.6604 7.8196 7.8196 7.8737 7.8737 7.9951 7.9951 8.1305 8.1305 8.2303 8.2303 8.2739 8.2739 8.3899 8.3899 8.4746 8.4746 8.5559 8.5559 8.7377 8.7377 8.7749 8.7749 9.0616 9.0616 9.0757 9.0757 9.2158 9.2158 9.3031 9.3031 9.3825 9.3825 9.4810 9.4810 9.5596 9.5596 9.7056 9.7056 9.9195 9.9195 10.0662 10.0662 10.1056 10.1056 10.1477 10.1477 10.2249 10.2249 10.5152 10.5152 10.6445 10.6445 10.7269 10.7269 10.7796 10.7796 10.8578 10.8578 10.9615 10.9615 11.1185 11.1185 11.2542 11.2542 11.6704 11.6704 11.7748 11.7748 11.8041 11.8041 12.3385 12.3385 12.4085 12.4085 12.4742 12.4742 12.7379 12.7379 13.2033 13.2033 13.3180 13.3180 13.5793 13.5793 13.7160 13.7160 13.8557 13.8557 14.0254 14.0254 14.1335 14.1335 14.2658 14.2658 14.3412 14.3412 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0381 0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2870 ( 28964 PWs) bands (ev): -80.4509 -80.4509 -80.4507 -80.4507 -80.4345 -80.4345 -80.4344 -80.4344 -56.8881 -56.8881 -56.8827 -56.8827 -56.8822 -56.8822 -56.8766 -56.8766 -46.1638 -46.1638 -46.1635 -46.1635 -46.1326 -46.1326 -46.1325 -46.1325 -44.4777 -44.4777 -44.4772 -44.4772 -44.4559 -44.4559 -44.4558 -44.4558 -44.3848 -44.3848 -44.3847 -44.3847 -44.3309 -44.3309 -44.3308 -44.3308 -29.8050 -29.8050 -29.7862 -29.7862 -29.7842 -29.7842 -29.7641 -29.7641 -21.2180 -21.2180 -21.1837 -21.1837 -21.1728 -21.1728 -21.1419 -21.1419 -21.1087 -21.1087 -21.0416 -21.0416 -21.0104 -21.0104 -20.9677 -20.9677 -1.5202 -1.5202 -0.9588 -0.9588 -0.5648 -0.5648 -0.5386 -0.5386 -0.4254 -0.4254 -0.2753 -0.2753 -0.1021 -0.1021 0.1694 0.1694 5.2013 5.2013 5.3909 5.3909 5.4266 5.4266 5.4794 5.4794 5.5921 5.5921 5.9115 5.9115 6.1879 6.1879 6.8117 6.8117 6.8846 6.8846 7.0079 7.0079 7.1138 7.1138 7.2657 7.2657 7.4975 7.4975 7.6137 7.6137 7.7653 7.7653 7.8739 7.8739 8.0643 8.0643 8.1475 8.1475 8.2513 8.2513 8.3873 8.3873 8.5271 8.5271 8.6222 8.6222 8.7541 8.7541 8.9060 8.9060 9.0718 9.0718 9.1145 9.1145 9.1593 9.1593 9.2587 9.2587 9.3377 9.3377 9.4696 9.4696 9.5657 9.5657 9.6671 9.6671 9.9186 9.9186 9.9930 9.9930 10.0733 10.0733 10.1520 10.1520 10.2554 10.2554 10.4112 10.4112 10.4961 10.4961 10.6106 10.6106 10.7300 10.7300 10.8075 10.8075 10.9519 10.9519 11.0094 11.0094 11.1830 11.1830 11.6305 11.6305 11.8358 11.8358 12.0500 12.0500 12.3353 12.3353 12.6390 12.6390 12.8603 12.8603 12.9164 12.9164 13.2297 13.2297 13.3529 13.3529 13.4943 13.4943 13.6639 13.6639 13.8906 13.8906 14.0089 14.0089 14.0920 14.0920 14.2520 14.2520 14.3484 14.3484 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8810 0.8810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2679-0.1353 ( 28964 PWs) bands (ev): -80.4509 -80.4509 -80.4508 -80.4508 -80.4344 -80.4344 -80.4343 -80.4343 -56.8874 -56.8874 -56.8854 -56.8854 -56.8794 -56.8794 -56.8773 -56.8773 -46.1638 -46.1638 -46.1636 -46.1636 -46.1327 -46.1327 -46.1325 -46.1325 -44.4776 -44.4776 -44.4773 -44.4773 -44.4560 -44.4560 -44.4557 -44.4557 -44.3848 -44.3848 -44.3847 -44.3847 -44.3309 -44.3309 -44.3308 -44.3308 -29.8023 -29.8023 -29.7950 -29.7950 -29.7751 -29.7751 -29.7672 -29.7672 -21.2161 -21.2161 -21.1833 -21.1833 -21.1692 -21.1692 -21.1512 -21.1512 -21.0937 -21.0937 -21.0579 -21.0579 -21.0015 -21.0015 -20.9721 -20.9721 -1.4472 -1.4472 -0.8893 -0.8893 -0.7933 -0.7933 -0.6105 -0.6105 -0.2947 -0.2947 -0.1215 -0.1215 -0.0609 -0.0609 -0.0446 -0.0446 5.1990 5.1990 5.4543 5.4543 5.4802 5.4802 5.6089 5.6089 5.7348 5.7348 5.8862 5.8862 6.1832 6.1832 6.6296 6.6296 6.8894 6.8894 7.0233 7.0233 7.2384 7.2384 7.3566 7.3566 7.4477 7.4477 7.5629 7.5629 7.8155 7.8155 7.9544 7.9544 8.0710 8.0710 8.1432 8.1432 8.2757 8.2757 8.3738 8.3738 8.4853 8.4853 8.5546 8.5546 8.7097 8.7097 8.7999 8.7999 8.9731 8.9731 9.0670 9.0670 9.1908 9.1908 9.2794 9.2794 9.3130 9.3130 9.4205 9.4205 9.5073 9.5073 9.6161 9.6161 9.7417 9.7417 9.8593 9.8593 9.9391 9.9391 10.0386 10.0386 10.1463 10.1463 10.3528 10.3528 10.5509 10.5509 10.6043 10.6043 10.8230 10.8230 10.9301 10.9301 11.0712 11.0712 11.1241 11.1241 11.4228 11.4228 11.6890 11.6890 11.8577 11.8577 11.9719 11.9719 12.3194 12.3194 12.5471 12.5471 12.6353 12.6353 12.9031 12.9031 13.1136 13.1136 13.2766 13.2766 13.4488 13.4488 13.6250 13.6250 13.7618 13.7618 13.8105 13.8105 14.0761 14.0761 14.2292 14.2292 14.3826 14.3826 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2679 0.1517 ( 29009 PWs) bands (ev): -80.4512 -80.4512 -80.4509 -80.4509 -80.4346 -80.4346 -80.4344 -80.4344 -56.8874 -56.8874 -56.8854 -56.8854 -56.8794 -56.8794 -56.8773 -56.8773 -46.1638 -46.1638 -46.1636 -46.1636 -46.1328 -46.1328 -46.1325 -46.1325 -44.4776 -44.4776 -44.4773 -44.4773 -44.4560 -44.4560 -44.4558 -44.4558 -44.3848 -44.3848 -44.3847 -44.3847 -44.3310 -44.3310 -44.3309 -44.3309 -29.8023 -29.8023 -29.7950 -29.7950 -29.7751 -29.7751 -29.7672 -29.7672 -21.2161 -21.2161 -21.1833 -21.1833 -21.1692 -21.1692 -21.1512 -21.1512 -21.0937 -21.0937 -21.0579 -21.0579 -21.0015 -21.0015 -20.9721 -20.9721 -1.4361 -1.4361 -0.8702 -0.8702 -0.7937 -0.7937 -0.6356 -0.6356 -0.3064 -0.3064 -0.1250 -0.1250 -0.0683 -0.0683 -0.0371 -0.0371 5.2288 5.2288 5.4021 5.4021 5.4669 5.4669 5.5934 5.5934 5.8110 5.8110 5.9342 5.9342 6.2120 6.2120 6.6585 6.6585 6.8461 6.8461 6.8832 6.8832 7.3276 7.3276 7.3664 7.3664 7.5005 7.5005 7.5550 7.5550 7.7804 7.7804 7.9896 7.9896 8.0701 8.0701 8.1471 8.1471 8.2632 8.2632 8.3179 8.3179 8.4167 8.4167 8.5770 8.5770 8.7189 8.7189 8.7643 8.7643 8.9776 8.9776 9.0649 9.0649 9.1884 9.1884 9.3109 9.3109 9.3378 9.3378 9.3941 9.3941 9.5227 9.5227 9.5974 9.5974 9.6979 9.6979 9.8295 9.8295 9.9853 9.9853 10.0792 10.0792 10.1710 10.1710 10.4144 10.4144 10.5557 10.5557 10.6116 10.6116 10.7987 10.7987 10.9167 10.9167 11.0682 11.0682 11.1569 11.1569 11.4535 11.4535 11.7388 11.7388 11.8781 11.8781 11.9681 11.9681 12.2719 12.2719 12.4414 12.4414 12.6646 12.6646 12.9599 12.9599 13.0733 13.0733 13.2166 13.2166 13.4253 13.4253 13.6077 13.6077 13.6939 13.6939 13.8952 13.8952 13.9776 13.9776 14.2310 14.2310 14.3422 14.3422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2679-0.4222 ( 28989 PWs) bands (ev): -80.4509 -80.4509 -80.4509 -80.4509 -80.4346 -80.4346 -80.4344 -80.4344 -56.8874 -56.8874 -56.8854 -56.8854 -56.8794 -56.8794 -56.8773 -56.8773 -46.1638 -46.1638 -46.1636 -46.1636 -46.1327 -46.1327 -46.1325 -46.1325 -44.4777 -44.4777 -44.4773 -44.4773 -44.4560 -44.4560 -44.4557 -44.4557 -44.3848 -44.3848 -44.3847 -44.3847 -44.3309 -44.3309 -44.3309 -44.3309 -29.8023 -29.8023 -29.7950 -29.7950 -29.7751 -29.7751 -29.7672 -29.7672 -21.2161 -21.2161 -21.1833 -21.1833 -21.1692 -21.1692 -21.1512 -21.1512 -21.0937 -21.0937 -21.0579 -21.0579 -21.0015 -21.0015 -20.9721 -20.9721 -1.2486 -1.2486 -0.9818 -0.9818 -0.9177 -0.9177 -0.5943 -0.5943 -0.3102 -0.3102 -0.2812 -0.2812 -0.0267 -0.0267 0.0269 0.0269 5.5559 5.5559 5.5953 5.5953 5.6481 5.6481 5.7784 5.7784 5.8366 5.8366 5.9438 5.9438 6.2572 6.2572 6.3972 6.3972 6.4641 6.4641 6.9599 6.9599 7.1168 7.1168 7.2451 7.2451 7.3993 7.3993 7.4884 7.4884 7.7618 7.7618 7.8696 7.8696 8.0147 8.0147 8.1405 8.1405 8.2925 8.2925 8.3514 8.3514 8.4677 8.4677 8.5569 8.5569 8.7260 8.7260 8.8051 8.8051 8.9726 8.9726 9.0893 9.0893 9.2044 9.2044 9.2514 9.2514 9.3149 9.3149 9.3624 9.3624 9.4957 9.4957 9.5768 9.5768 9.7320 9.7320 9.8200 9.8200 9.9893 9.9893 10.1232 10.1232 10.1974 10.1974 10.2913 10.2913 10.5392 10.5392 10.6123 10.6123 10.7795 10.7795 10.8852 10.8852 10.9709 10.9709 11.1391 11.1391 11.4059 11.4059 11.7036 11.7036 11.8970 11.8970 12.0239 12.0239 12.3030 12.3030 12.4769 12.4769 12.8856 12.8856 12.9838 12.9838 13.1147 13.1147 13.2099 13.2099 13.4049 13.4049 13.6157 13.6157 13.6827 13.6827 13.9178 13.9178 14.0412 14.0412 14.2311 14.2311 14.3981 14.3981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.2102 ev ! total energy = -1915.27763509 Ry Harris-Foulkes estimate = -1915.27763510 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1701.82693699 Ry hartree contribution = 917.02304433 Ry xc contribution = -413.06996949 Ry ewald contribution = -717.40326858 Ry smearing contrib. (-TS) = -0.00050436 Ry convergence has been achieved in 13 iterations Writing output data file TaCoTe2.save init_run : 7.01s CPU 7.17s WALL ( 1 calls) electrons : 269.14s CPU 270.76s WALL ( 1 calls) Called by init_run: wfcinit : 6.08s CPU 6.14s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 234.64s CPU 235.99s WALL ( 13 calls) sum_band : 31.21s CPU 31.40s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.15s WALL ( 14 calls) newd : 3.18s CPU 3.24s WALL ( 14 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.59s WALL ( 270 calls) cegterg : 225.89s CPU 227.10s WALL ( 130 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.11s WALL ( 130 calls) addusdens : 1.48s CPU 1.47s WALL ( 13 calls) Called by *egterg: h_psi : 148.90s CPU 150.11s WALL ( 553 calls) s_psi : 16.40s CPU 16.38s WALL ( 553 calls) g_psi : 0.23s CPU 0.25s WALL ( 413 calls) cdiaghg : 32.95s CPU 33.08s WALL ( 543 calls) cegterg:over : 11.79s CPU 11.79s WALL ( 413 calls) cegterg:upda : 8.83s CPU 8.79s WALL ( 413 calls) cegterg:last : 4.58s CPU 4.55s WALL ( 140 calls) cdiaghg:chol : 1.74s CPU 1.78s WALL ( 543 calls) cdiaghg:inve : 1.48s CPU 1.41s WALL ( 543 calls) cdiaghg:para : 2.60s CPU 2.76s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 118.81s CPU 120.01s WALL ( 553 calls) h_psi:vnl : 29.27s CPU 29.32s WALL ( 553 calls) add_vuspsi : 14.86s CPU 14.83s WALL ( 553 calls) General routines calbec : 19.71s CPU 19.81s WALL ( 683 calls) fft : 0.24s CPU 0.24s WALL ( 262 calls) fftw : 133.77s CPU 135.14s WALL ( 339556 calls) Parallel routines fft_scatter : 62.70s CPU 63.97s WALL ( 339818 calls) PWSCF : 4m46.95s CPU 4m51.23s WALL This run was terminated on: 12:13:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=