Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:23 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 53 35 9 2605 1395 200 Max 54 36 10 2608 1422 208 Sum 3833 2547 701 187629 101601 14699 bravais-lattice index = 14 lattice parameter (alat) = 12.6215 a.u. unit-cell volume = 2576.3140 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 12.621480 celldm(2)= 1.165893 celldm(3)= 1.284773 celldm(4)= -0.386872 celldm(5)= -0.218143 celldm(6)= -0.195090 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.227454 1.143491 0.000000 ) a(3) = ( -0.280265 -0.562528 1.120560 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.198912 0.349966 ) b(2) = ( 0.000000 0.874515 0.439012 ) b(3) = ( 0.000000 0.000000 0.892411 ) 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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 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 0.2974702), wk = 0.0555556 k( 3) = ( 0.0000000 0.2915050 0.1463374), wk = 0.0555556 k( 4) = ( 0.0000000 0.2915050 0.4438076), wk = 0.0555556 k( 5) = ( 0.0000000 0.2915050 -0.1511328), wk = 0.0555556 k( 6) = ( 0.2500000 0.0497281 0.0874916), wk = 0.0555556 k( 7) = ( 0.2500000 0.0497281 0.3849618), wk = 0.0555556 k( 8) = ( 0.2500000 0.0497281 -0.2099786), wk = 0.0555556 k( 9) = ( 0.2500000 0.3412331 0.2338290), wk = 0.0555556 k( 10) = ( 0.2500000 0.3412331 0.5312991), wk = 0.0555556 k( 11) = ( 0.2500000 0.3412331 -0.0636412), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2417770 -0.0588458), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2417770 0.2386244), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2417770 -0.3563160), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0994562 -0.1749832), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0994562 0.1224870), wk = 0.0555556 k( 17) = ( -0.5000000 0.1920489 -0.0286458), wk = 0.0555556 k( 18) = ( -0.5000000 0.1920489 0.2688244), wk = 0.0555556 k( 19) = ( -0.5000000 0.1920489 -0.3261160), wk = 0.0555556 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 187629 G-vectors FFT dimensions: ( 72, 80, 90) Smooth grid: 101601 G-vectors FFT dimensions: ( 54, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 362, 106) NL pseudopotentials 1.13 Mb ( 181, 408) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 2606) G-vector shells 0.02 Mb ( 2606) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 362, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 87.99645, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 70.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.8 secs total energy = -576.45445713 Ry Harris-Foulkes estimate = -576.66170401 Ry estimated scf accuracy < 0.31892713 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 4.8 total cpu time spent up to now is 44.8 secs total energy = -576.21789865 Ry Harris-Foulkes estimate = -576.90556657 Ry estimated scf accuracy < 2.39233604 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 4.4 total cpu time spent up to now is 60.9 secs total energy = -576.56851426 Ry Harris-Foulkes estimate = -576.61338367 Ry estimated scf accuracy < 0.16114961 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.3 total cpu time spent up to now is 70.7 secs total energy = -576.58758770 Ry Harris-Foulkes estimate = -576.59620810 Ry estimated scf accuracy < 0.01921941 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 3.9 total cpu time spent up to now is 83.8 secs total energy = -576.59263721 Ry Harris-Foulkes estimate = -576.59382808 Ry estimated scf accuracy < 0.00315563 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 3.3 total cpu time spent up to now is 95.5 secs total energy = -576.59312382 Ry Harris-Foulkes estimate = -576.59328010 Ry estimated scf accuracy < 0.00055480 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 2.1 total cpu time spent up to now is 105.1 secs total energy = -576.59317932 Ry Harris-Foulkes estimate = -576.59320132 Ry estimated scf accuracy < 0.00007911 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 4.1 total cpu time spent up to now is 117.7 secs total energy = -576.59319787 Ry Harris-Foulkes estimate = -576.59320314 Ry estimated scf accuracy < 0.00001641 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 128.0 secs total energy = -576.59319919 Ry Harris-Foulkes estimate = -576.59320037 Ry estimated scf accuracy < 0.00000425 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 2.8 total cpu time spent up to now is 138.2 secs total energy = -576.59319980 Ry Harris-Foulkes estimate = -576.59319983 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-11, avg # of iterations = 5.1 total cpu time spent up to now is 156.0 secs total energy = -576.59319987 Ry Harris-Foulkes estimate = -576.59319989 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-11, avg # of iterations = 1.6 total cpu time spent up to now is 165.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12695 PWs) bands (ev): -61.2199 -61.2199 -61.2130 -61.2130 -34.1287 -34.1287 -34.1008 -34.1008 -25.5725 -25.5725 -25.4378 -25.4378 -25.3734 -25.3734 -25.3602 -25.3602 -6.7021 -6.7021 -5.4978 -5.4978 -5.3251 -5.3251 -5.2244 -5.2244 -4.9668 -4.9668 -4.9533 -4.9533 -3.6396 -3.6396 -3.4641 -3.4641 -3.2757 -3.2757 -3.1047 -3.1047 0.9434 0.9434 1.0490 1.0490 2.0686 2.0686 2.3162 2.3162 2.4195 2.4195 2.5989 2.5989 2.7764 2.7764 2.8967 2.8967 3.5611 3.5611 3.6162 3.6162 3.8739 3.8739 4.0526 4.0526 4.0734 4.0734 4.2829 4.2829 4.4712 4.4712 4.6730 4.6730 5.0922 5.0922 5.3233 5.3233 5.4046 5.4046 5.4759 5.4759 5.6425 5.6425 5.6617 5.6617 5.8834 5.8834 6.0376 6.0376 6.0399 6.0399 6.4234 6.4234 7.1785 7.1785 8.0117 8.0117 8.1035 8.1035 8.2999 8.2999 9.0295 9.0295 9.0837 9.0837 9.3487 9.3487 9.5011 9.5011 9.5646 9.5647 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 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 k = 0.0000 0.0000 0.2975 ( 12728 PWs) bands (ev): -61.2199 -61.2199 -61.2130 -61.2130 -34.1287 -34.1287 -34.1008 -34.1008 -25.5726 -25.5726 -25.4378 -25.4378 -25.3735 -25.3735 -25.3603 -25.3603 -6.5688 -6.5688 -5.7389 -5.7389 -5.4537 -5.4537 -5.3540 -5.3540 -4.8394 -4.8394 -4.8199 -4.8199 -3.4756 -3.4756 -3.4276 -3.4276 -3.2842 -3.2842 -3.0896 -3.0896 0.8851 0.8851 1.1149 1.1149 2.0683 2.0683 2.1350 2.1350 2.2704 2.2704 2.4898 2.4898 2.9463 2.9463 3.1358 3.1358 3.2758 3.2758 3.4614 3.4614 3.8215 3.8215 3.9816 3.9816 4.1272 4.1272 4.3182 4.3182 4.7151 4.7151 4.8627 4.8627 4.9776 4.9776 5.1617 5.1617 5.3016 5.3016 5.5157 5.5157 5.6172 5.6172 5.7357 5.7357 5.8758 5.8758 5.9322 5.9322 6.2427 6.2427 6.5016 6.5016 7.2491 7.2491 7.8426 7.8426 8.4017 8.4017 8.5601 8.5601 8.7009 8.7009 9.1095 9.1095 9.1783 9.1783 9.4036 9.4036 9.5023 9.5023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2915 0.1463 ( 12698 PWs) bands (ev): -61.2199 -61.2199 -61.2130 -61.2130 -34.1287 -34.1287 -34.1008 -34.1008 -25.5725 -25.5725 -25.4378 -25.4378 -25.3735 -25.3735 -25.3603 -25.3603 -6.5145 -6.5145 -5.7213 -5.7213 -5.5388 -5.5388 -5.3654 -5.3654 -4.8303 -4.8303 -4.8247 -4.8247 -3.5456 -3.5456 -3.5059 -3.5059 -3.2059 -3.2059 -3.0563 -3.0563 0.9024 0.9024 1.3430 1.3430 1.9906 1.9906 2.2717 2.2717 2.3553 2.3553 2.5111 2.5111 3.0046 3.0046 3.1295 3.1295 3.3784 3.3784 3.4330 3.4330 3.8976 3.8976 3.9403 3.9403 4.0829 4.0829 4.3053 4.3053 4.5761 4.5761 4.7688 4.7688 4.8881 4.8881 5.0765 5.0765 5.2714 5.2714 5.3695 5.3695 5.5739 5.5739 5.6711 5.6711 5.8122 5.8122 6.0198 6.0198 6.2641 6.2641 6.3819 6.3819 7.1444 7.1444 7.5635 7.5635 8.3094 8.3094 8.5440 8.5440 8.8285 8.8285 9.1330 9.1330 9.1934 9.1934 9.4655 9.4655 9.6148 9.6148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2915 0.4438 ( 12703 PWs) bands (ev): -61.2199 -61.2199 -61.2130 -61.2130 -34.1287 -34.1287 -34.1008 -34.1008 -25.5725 -25.5725 -25.4378 -25.4378 -25.3735 -25.3735 -25.3603 -25.3603 -6.4376 -6.4376 -5.7747 -5.7747 -5.6259 -5.6259 -5.3739 -5.3739 -4.8531 -4.8531 -4.8189 -4.8189 -3.5475 -3.5475 -3.3991 -3.3991 -3.1785 -3.1785 -3.0405 -3.0405 0.8987 0.8987 1.3194 1.3194 2.0421 2.0421 2.2991 2.2991 2.3972 2.3972 2.5800 2.5800 2.7572 2.7572 3.0150 3.0150 3.3194 3.3194 3.5023 3.5023 3.7431 3.7431 3.9216 3.9216 4.0409 4.0409 4.3352 4.3352 4.5464 4.5464 4.7968 4.7968 4.9685 4.9685 5.1432 5.1432 5.2836 5.2836 5.4673 5.4673 5.5182 5.5182 5.6547 5.6547 5.7774 5.7774 6.0580 6.0580 6.2836 6.2836 6.3466 6.3466 7.1250 7.1250 7.9149 7.9149 8.2403 8.2403 8.6153 8.6153 8.7661 8.7661 9.0902 9.0902 9.2115 9.2115 9.4229 9.4229 9.6449 9.6449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2915-0.1511 ( 12693 PWs) bands (ev): -61.2199 -61.2199 -61.2130 -61.2130 -34.1287 -34.1287 -34.1008 -34.1008 -25.5725 -25.5725 -25.4378 -25.4378 -25.3735 -25.3735 -25.3602 -25.3602 -6.5611 -6.5611 -5.6102 -5.6102 -5.4394 -5.4394 -5.3107 -5.3107 -4.9803 -4.9803 -4.9524 -4.9524 -3.7577 -3.7577 -3.3723 -3.3723 -3.1116 -3.1116 -2.9843 -2.9843 0.9514 0.9514 1.3469 1.3469 2.0866 2.0866 2.2598 2.2598 2.3337 2.3337 2.5129 2.5129 2.8369 2.8369 2.9180 2.9180 3.3270 3.3270 3.5120 3.5120 3.9078 3.9078 4.0382 4.0382 4.1609 4.1609 4.2832 4.2832 4.4492 4.4492 4.6922 4.6922 4.9334 4.9334 5.2073 5.2073 5.2708 5.2708 5.4209 5.4209 5.5819 5.5819 5.6319 5.6319 5.7680 5.7680 6.0276 6.0276 6.1677 6.1677 6.5971 6.5971 7.0953 7.0953 7.6562 7.6562 8.1971 8.1971 8.4557 8.4557 8.9445 8.9445 9.1135 9.1135 9.3805 9.3805 9.4998 9.4998 9.6773 9.6773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0497 0.0875 ( 12703 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1246 -34.1246 -34.1048 -34.1048 -25.5506 -25.5506 -25.4514 -25.4514 -25.3783 -25.3783 -25.3650 -25.3650 -6.5194 -6.5194 -5.5360 -5.5360 -5.3752 -5.3752 -5.3388 -5.3388 -5.0658 -5.0658 -4.9440 -4.9440 -3.6333 -3.6333 -3.4758 -3.4758 -3.2913 -3.2913 -3.1309 -3.1309 1.2360 1.2360 1.5966 1.5966 1.8259 1.8259 2.2617 2.2617 2.4731 2.4731 2.6302 2.6302 2.7240 2.7240 2.9002 2.9002 3.3512 3.3512 3.6045 3.6045 3.7983 3.7983 4.0729 4.0729 4.2347 4.2347 4.5547 4.5547 4.6511 4.6511 4.7413 4.7413 4.9569 4.9569 5.1331 5.1331 5.1850 5.1850 5.3479 5.3479 5.4717 5.4717 5.7287 5.7287 5.8291 5.8291 6.1062 6.1062 6.2746 6.2746 6.4235 6.4235 6.9780 6.9780 7.9067 7.9067 8.0921 8.0921 8.1870 8.1870 8.8516 8.8516 9.0760 9.0760 9.1963 9.1963 9.3828 9.3828 9.4592 9.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0497 0.3850 ( 12719 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1246 -34.1246 -34.1049 -34.1049 -25.5506 -25.5506 -25.4514 -25.4514 -25.3784 -25.3784 -25.3650 -25.3650 -6.3394 -6.3394 -5.7699 -5.7699 -5.6060 -5.6060 -5.3668 -5.3668 -4.9346 -4.9346 -4.8693 -4.8693 -3.5087 -3.5087 -3.3992 -3.3992 -3.3109 -3.3109 -3.1148 -3.1148 1.3608 1.3608 1.5361 1.5361 1.8705 1.8705 2.0367 2.0367 2.1946 2.1946 2.5274 2.5274 2.8754 2.8754 2.9699 2.9699 3.2157 3.2157 3.6560 3.6560 3.8069 3.8069 4.1420 4.1420 4.2164 4.2164 4.4872 4.4872 4.6486 4.6486 4.8273 4.8273 4.9549 4.9549 5.1153 5.1153 5.2507 5.2507 5.4085 5.4085 5.6351 5.6351 5.7415 5.7415 5.8318 5.8318 5.9966 5.9966 6.1237 6.1237 6.4168 6.4168 7.1589 7.1589 7.7040 7.7040 8.2643 8.2643 8.5479 8.5479 8.7088 8.7088 8.9569 8.9569 9.1361 9.1361 9.2581 9.2581 9.4718 9.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.0497-0.2100 ( 12705 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1246 -34.1246 -34.1049 -34.1049 -25.5506 -25.5506 -25.4514 -25.4514 -25.3784 -25.3784 -25.3650 -25.3650 -6.4662 -6.4662 -5.5653 -5.5653 -5.4483 -5.4483 -5.3113 -5.3113 -5.1157 -5.1157 -4.9736 -4.9736 -3.5411 -3.5411 -3.4836 -3.4836 -3.2895 -3.2895 -3.0555 -3.0555 1.2784 1.2784 1.5463 1.5463 1.8472 1.8472 2.1179 2.1179 2.2874 2.2874 2.6634 2.6634 2.7602 2.7602 3.0678 3.0678 3.2939 3.2939 3.5560 3.5560 3.9189 3.9189 4.0785 4.0785 4.3750 4.3750 4.4929 4.4929 4.6706 4.6706 4.7146 4.7146 4.8499 4.8499 5.0380 5.0380 5.1805 5.1805 5.2877 5.2877 5.4181 5.4181 5.6799 5.6799 5.8802 5.8802 6.1335 6.1335 6.2032 6.2032 6.4134 6.4134 7.0848 7.0848 7.9699 7.9699 8.2643 8.2643 8.5173 8.5173 8.7079 8.7079 9.0883 9.0883 9.2065 9.2065 9.3456 9.3456 9.4881 9.4881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3412 0.2338 ( 12697 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1245 -34.1245 -34.1049 -34.1049 -25.5505 -25.5505 -25.4514 -25.4514 -25.3784 -25.3784 -25.3650 -25.3650 -6.2685 -6.2685 -5.7634 -5.7634 -5.6035 -5.6035 -5.4738 -5.4738 -4.9375 -4.9375 -4.8592 -4.8592 -3.5578 -3.5578 -3.4776 -3.4776 -3.2404 -3.2404 -3.1016 -3.1016 1.5101 1.5101 1.6808 1.6808 1.8932 1.8932 2.0870 2.0870 2.3047 2.3047 2.5186 2.5186 2.8873 2.8873 3.0884 3.0884 3.2905 3.2905 3.6118 3.6118 3.7290 3.7290 4.1295 4.1295 4.2026 4.2026 4.3402 4.3402 4.6181 4.6181 4.7739 4.7739 4.8194 4.8194 5.0360 5.0360 5.1604 5.1604 5.3580 5.3580 5.5153 5.5153 5.6528 5.6528 5.8415 5.8415 5.9567 5.9567 6.1171 6.1171 6.3760 6.3760 7.1779 7.1779 7.4060 7.4060 8.3399 8.3399 8.5822 8.5822 8.7651 8.7651 8.9400 8.9400 9.1948 9.1948 9.3643 9.3643 9.4737 9.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3412 0.5313 ( 12683 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1246 -34.1246 -34.1048 -34.1048 -25.5506 -25.5506 -25.4513 -25.4513 -25.3783 -25.3783 -25.3650 -25.3650 -6.3056 -6.3056 -5.5979 -5.5979 -5.5590 -5.5590 -5.5192 -5.5192 -5.0681 -5.0681 -4.9306 -4.9306 -3.6834 -3.6834 -3.3822 -3.3822 -3.1616 -3.1616 -3.0377 -3.0377 1.5545 1.5545 1.6404 1.6404 2.0614 2.0614 2.1860 2.1860 2.3100 2.3100 2.4583 2.4583 2.6224 2.6224 2.8488 2.8488 3.3635 3.3635 3.5875 3.5875 3.7081 3.7081 4.0709 4.0709 4.2697 4.2697 4.4898 4.4898 4.5788 4.5788 4.6897 4.6897 4.9174 4.9174 5.0350 5.0350 5.1240 5.1240 5.3687 5.3687 5.4700 5.4700 5.6884 5.6884 5.7800 5.7800 5.8894 5.8894 6.1139 6.1139 6.3581 6.3581 7.3812 7.3812 7.8952 7.8952 8.2448 8.2448 8.4243 8.4243 8.8027 8.8027 8.9125 8.9125 9.1587 9.1587 9.3147 9.3147 9.4812 9.4813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3412-0.0636 ( 12702 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1246 -34.1246 -34.1048 -34.1048 -25.5506 -25.5506 -25.4514 -25.4514 -25.3783 -25.3783 -25.3650 -25.3650 -6.3760 -6.3760 -5.5553 -5.5553 -5.4342 -5.4342 -5.4038 -5.4038 -5.1942 -5.1942 -5.0070 -5.0070 -3.7244 -3.7244 -3.4137 -3.4137 -3.1154 -3.1154 -3.0369 -3.0369 1.5402 1.5402 1.6039 1.6039 1.9965 1.9965 2.2185 2.2185 2.3442 2.3442 2.5125 2.5125 2.6645 2.6645 2.9801 2.9801 3.3260 3.3260 3.5239 3.5239 3.8755 3.8755 4.0596 4.0596 4.2792 4.2792 4.4160 4.4160 4.5321 4.5321 4.7154 4.7154 4.8080 4.8080 5.0072 5.0072 5.1918 5.1918 5.3062 5.3062 5.4525 5.4525 5.5489 5.5489 5.8005 5.8005 5.9150 5.9150 6.1320 6.1320 6.4761 6.4761 7.2633 7.2633 7.8334 7.8334 8.2401 8.2401 8.4313 8.4313 8.7746 8.7746 9.1842 9.1842 9.2530 9.2530 9.3964 9.3964 9.5233 9.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2418-0.0588 ( 12692 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1245 -34.1245 -34.1048 -34.1048 -25.5505 -25.5505 -25.4514 -25.4514 -25.3783 -25.3783 -25.3650 -25.3650 -6.4293 -6.4293 -5.5478 -5.5478 -5.4611 -5.4611 -5.3808 -5.3808 -5.0642 -5.0642 -4.9925 -4.9925 -3.6371 -3.6371 -3.5387 -3.5387 -3.2015 -3.2015 -3.0496 -3.0496 1.4336 1.4336 1.4977 1.4977 1.8711 1.8711 2.1772 2.1772 2.3341 2.3341 2.6521 2.6521 2.8687 2.8687 3.1751 3.1751 3.3511 3.3511 3.4792 3.4792 3.9616 3.9616 4.1777 4.1777 4.3145 4.3145 4.5034 4.5034 4.6169 4.6169 4.6997 4.6997 4.8008 4.8008 4.9803 4.9803 5.1436 5.1436 5.2602 5.2602 5.3803 5.3803 5.5186 5.5186 5.8310 5.8310 6.0461 6.0461 6.1836 6.1836 6.3613 6.3613 7.1145 7.1145 7.7716 7.7716 8.0216 8.0216 8.3713 8.3713 8.7480 8.7480 9.1441 9.1441 9.2366 9.2366 9.3919 9.3919 9.5139 9.5139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2418 0.2386 ( 12690 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1245 -34.1245 -34.1048 -34.1048 -25.5505 -25.5505 -25.4514 -25.4514 -25.3784 -25.3784 -25.3650 -25.3650 -6.3915 -6.3915 -5.5211 -5.5211 -5.4634 -5.4634 -5.4120 -5.4120 -5.1517 -5.1517 -5.0211 -5.0211 -3.7063 -3.7063 -3.4050 -3.4050 -3.1470 -3.1470 -3.0317 -3.0317 1.4293 1.4293 1.5102 1.5102 1.8952 1.8952 2.2241 2.2241 2.3043 2.3043 2.5387 2.5387 2.8188 2.8188 3.1520 3.1520 3.2942 3.2942 3.5285 3.5285 3.9803 3.9803 4.1523 4.1523 4.3034 4.3034 4.4273 4.4273 4.5112 4.5112 4.7177 4.7177 4.7833 4.7833 4.9726 4.9726 5.1638 5.1638 5.2761 5.2761 5.4927 5.4927 5.6041 5.6041 5.8141 5.8141 5.9319 5.9319 6.1303 6.1303 6.4512 6.4512 7.1894 7.1894 7.7478 7.7478 8.1816 8.1816 8.4423 8.4423 8.9101 8.9101 9.0513 9.0513 9.1958 9.1958 9.3986 9.3986 9.5418 9.5418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2418-0.3563 ( 12723 PWs) bands (ev): -61.2189 -61.2189 -61.2140 -61.2140 -34.1246 -34.1246 -34.1049 -34.1049 -25.5506 -25.5506 -25.4514 -25.4514 -25.3784 -25.3784 -25.3650 -25.3650 -6.2755 -6.2755 -5.7466 -5.7466 -5.5725 -5.5725 -5.4321 -5.4321 -4.9995 -4.9995 -4.9565 -4.9565 -3.5777 -3.5777 -3.3809 -3.3809 -3.1896 -3.1896 -3.1025 -3.1025 1.3907 1.3907 1.4678 1.4678 1.9315 1.9315 2.0645 2.0645 2.2589 2.2589 2.7303 2.7303 2.9310 2.9310 3.0551 3.0551 3.3413 3.3413 3.6620 3.6620 3.9765 3.9765 4.0369 4.0369 4.2474 4.2474 4.3774 4.3774 4.5582 4.5582 4.7134 4.7134 4.8633 4.8633 4.9809 4.9809 5.1212 5.1212 5.2684 5.2684 5.4824 5.4824 5.6208 5.6208 5.8000 5.8000 5.8675 5.8675 6.1873 6.1873 6.4537 6.4537 7.1911 7.1911 7.5824 7.5824 8.3345 8.3345 8.5452 8.5452 8.8291 8.8291 9.0755 9.0755 9.2141 9.2141 9.3804 9.3804 9.4558 9.4558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0995-0.1750 ( 12708 PWs) bands (ev): -61.2166 -61.2166 -61.2163 -61.2163 -34.1152 -34.1152 -34.1142 -34.1142 -25.5004 -25.5004 -25.4960 -25.4960 -25.3753 -25.3753 -25.3748 -25.3748 -6.0644 -6.0644 -5.9932 -5.9932 -5.4112 -5.4112 -5.4015 -5.4015 -5.0379 -5.0379 -4.9787 -4.9787 -3.6092 -3.6092 -3.4882 -3.4882 -3.3072 -3.3072 -3.1578 -3.1578 1.6958 1.6958 1.7389 1.7389 1.9177 1.9177 1.9254 1.9254 2.7041 2.7041 2.7424 2.7424 3.1581 3.1581 3.1604 3.1604 3.3205 3.3205 3.3846 3.3846 3.6785 3.6785 3.7218 3.7218 4.1844 4.1844 4.2024 4.2024 4.4702 4.4702 4.5545 4.5545 5.0812 5.0812 5.1070 5.1070 5.3214 5.3214 5.4043 5.4043 5.5780 5.5780 5.7592 5.7592 6.0092 6.0092 6.0214 6.0214 6.1544 6.1544 6.2901 6.2901 7.6020 7.6020 7.6792 7.6792 7.8907 7.8907 8.0772 8.0772 8.4985 8.4985 8.5904 8.5904 9.0000 9.0000 9.0105 9.0105 9.6940 9.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0995 0.1225 ( 12691 PWs) bands (ev): -61.2166 -61.2166 -61.2163 -61.2163 -34.1152 -34.1152 -34.1141 -34.1141 -25.5004 -25.5004 -25.4960 -25.4960 -25.3753 -25.3753 -25.3748 -25.3748 -6.0878 -6.0878 -5.8486 -5.8486 -5.5884 -5.5884 -5.2162 -5.2162 -5.1735 -5.1735 -5.0703 -5.0703 -3.5767 -3.5767 -3.4636 -3.4636 -3.3070 -3.3070 -3.0692 -3.0692 1.5806 1.5806 1.7668 1.7668 1.9810 1.9810 2.0943 2.0943 2.3983 2.3983 2.8262 2.8262 3.1092 3.1092 3.2144 3.2144 3.2529 3.2529 3.4162 3.4162 3.5198 3.5198 3.8273 3.8273 3.9950 3.9950 4.3016 4.3016 4.4976 4.4976 4.7070 4.7070 5.0298 5.0298 5.1460 5.1460 5.2434 5.2434 5.4542 5.4542 5.6028 5.6028 5.7333 5.7333 5.8891 5.8891 6.0225 6.0225 6.1462 6.1462 6.2933 6.2933 7.5315 7.5315 7.7397 7.7397 7.9311 7.9311 8.2461 8.2461 8.4839 8.4839 8.8801 8.8801 9.1336 9.1336 9.2055 9.2055 9.5005 9.5005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1920-0.0286 ( 12698 PWs) bands (ev): -61.2166 -61.2166 -61.2163 -61.2163 -34.1152 -34.1152 -34.1141 -34.1141 -25.5004 -25.5004 -25.4960 -25.4960 -25.3753 -25.3753 -25.3748 -25.3748 -6.0562 -6.0562 -5.7982 -5.7982 -5.5904 -5.5904 -5.3489 -5.3489 -5.1307 -5.1307 -5.0569 -5.0569 -3.6474 -3.6474 -3.5217 -3.5217 -3.2312 -3.2312 -3.0801 -3.0801 1.6383 1.6383 1.7414 1.7414 2.2310 2.2310 2.2874 2.2874 2.4434 2.4434 2.6816 2.6816 3.1111 3.1111 3.2065 3.2065 3.3243 3.3243 3.3930 3.3930 3.6230 3.6230 3.8753 3.8753 3.9641 3.9641 4.2877 4.2877 4.3969 4.3969 4.5934 4.5934 4.9450 4.9450 5.0989 5.0989 5.1993 5.1993 5.3672 5.3672 5.5622 5.5622 5.6822 5.6822 5.9062 5.9062 6.0191 6.0191 6.1246 6.1246 6.2218 6.2218 7.4612 7.4612 7.5971 7.5971 7.8944 7.8944 8.2726 8.2726 8.3577 8.3577 8.8691 8.8691 9.1421 9.1421 9.2552 9.2552 9.5188 9.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1920 0.2688 ( 12702 PWs) bands (ev): -61.2166 -61.2166 -61.2163 -61.2163 -34.1152 -34.1152 -34.1142 -34.1142 -25.5004 -25.5004 -25.4960 -25.4960 -25.3754 -25.3754 -25.3748 -25.3748 -5.9443 -5.9443 -5.8887 -5.8887 -5.4840 -5.4840 -5.3616 -5.3616 -5.2742 -5.2742 -5.1163 -5.1163 -3.7197 -3.7197 -3.3793 -3.3793 -3.1736 -3.1736 -3.0725 -3.0725 1.7542 1.7542 1.8777 1.8777 2.0522 2.0522 2.1456 2.1456 2.2567 2.2567 2.7691 2.7691 3.0541 3.0541 3.2367 3.2367 3.3852 3.3852 3.4772 3.4772 3.5621 3.5621 3.8895 3.8895 4.0347 4.0347 4.1589 4.1589 4.3618 4.3618 4.6107 4.6107 4.8976 4.8976 5.1415 5.1415 5.2022 5.2022 5.4557 5.4557 5.5460 5.5460 5.6747 5.6747 5.8576 5.8576 5.9798 5.9798 6.0846 6.0846 6.1728 6.1728 7.6359 7.6359 7.6822 7.6822 8.0631 8.0631 8.2047 8.2047 8.5614 8.5614 8.9097 8.9097 9.0467 9.0467 9.3348 9.3348 9.5249 9.5249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1920-0.3261 ( 12684 PWs) bands (ev): -61.2166 -61.2166 -61.2163 -61.2163 -34.1152 -34.1152 -34.1141 -34.1141 -25.5003 -25.5003 -25.4960 -25.4960 -25.3753 -25.3753 -25.3748 -25.3748 -5.9434 -5.9434 -5.8818 -5.8818 -5.4776 -5.4776 -5.3744 -5.3744 -5.2732 -5.2732 -5.1338 -5.1338 -3.6012 -3.6012 -3.4885 -3.4885 -3.1553 -3.1553 -3.0878 -3.0878 1.8254 1.8254 1.8722 1.8722 1.9700 1.9700 2.0503 2.0503 2.4872 2.4872 2.5829 2.5829 3.1314 3.1314 3.2091 3.2091 3.3871 3.3871 3.4882 3.4882 3.6785 3.6785 3.8023 3.8023 3.9831 3.9831 4.0998 4.0998 4.5211 4.5211 4.6643 4.6643 4.9903 4.9903 5.0642 5.0642 5.2493 5.2493 5.3091 5.3091 5.5503 5.5503 5.6123 5.6123 5.8406 5.8406 5.9538 5.9538 6.0420 6.0420 6.1287 6.1287 7.6907 7.6907 7.8118 7.8118 8.0031 8.0031 8.3465 8.3465 8.5711 8.5711 8.7479 8.7479 9.2270 9.2270 9.3069 9.3069 9.5262 9.5262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.7876 ev ! total energy = -576.59319987 Ry Harris-Foulkes estimate = -576.59319988 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.47366915 Ry hartree contribution = 128.13499830 Ry xc contribution = -246.10351850 Ry ewald contribution = -268.15101052 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaTe4I.save init_run : 3.98s CPU 4.14s WALL ( 1 calls) electrons : 155.63s CPU 157.00s WALL ( 1 calls) Called by init_run: wfcinit : 3.35s CPU 3.40s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 131.52s CPU 132.67s WALL ( 13 calls) sum_band : 21.16s CPU 21.35s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.17s CPU 0.16s WALL ( 13 calls) newd : 2.73s CPU 2.79s WALL ( 13 calls) mix_rho : 0.10s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.30s WALL ( 513 calls) cegterg : 126.22s CPU 127.20s WALL ( 247 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.48s WALL ( 247 calls) addusdens : 1.81s CPU 1.80s WALL ( 13 calls) Called by *egterg: h_psi : 79.60s CPU 80.51s WALL ( 1038 calls) s_psi : 8.26s CPU 8.33s WALL ( 1038 calls) g_psi : 0.10s CPU 0.10s WALL ( 772 calls) cdiaghg : 29.16s CPU 29.26s WALL ( 1000 calls) cegterg:over : 4.98s CPU 4.99s WALL ( 772 calls) cegterg:upda : 3.12s CPU 3.06s WALL ( 772 calls) cegterg:last : 1.18s CPU 1.19s WALL ( 247 calls) cdiaghg:chol : 1.24s CPU 1.17s WALL ( 1000 calls) cdiaghg:inve : 0.85s CPU 0.87s WALL ( 1000 calls) cdiaghg:para : 2.08s CPU 2.04s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 64.96s CPU 65.80s WALL ( 1038 calls) h_psi:vnl : 14.48s CPU 14.54s WALL ( 1038 calls) add_vuspsi : 7.74s CPU 7.72s WALL ( 1038 calls) General routines calbec : 9.28s CPU 9.36s WALL ( 1285 calls) fft : 0.48s CPU 0.48s WALL ( 397 calls) ffts : 0.06s CPU 0.07s WALL ( 104 calls) fftw : 74.10s CPU 75.10s WALL ( 336484 calls) interpolate : 0.18s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 53.86s CPU 54.42s WALL ( 336985 calls) PWSCF : 2m49.01s CPU 2m53.00s WALL This run was terminated on: 5:43:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=