Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:20:52 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 204 204 54 13147 13147 1818 Max 205 205 55 13149 13149 1823 Sum 7351 7351 1979 473333 473333 65567 bravais-lattice index = 14 lattice parameter (alat) = 21.8433 a.u. unit-cell volume = 3352.1603 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 21.843343 celldm(2)= 0.470369 celldm(3)= 0.684056 celldm(4)= 0.027398 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 0.470369 0.000000 ) a(3) = ( 0.000000 0.018742 0.683799 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.125989 -0.058270 ) b(3) = ( 0.000000 0.000000 1.462418 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0093710 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3418995 ) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0093710 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3418995 ) 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= 14 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 0.4874727), wk = 0.0555556 k( 3) = ( 0.0000000 0.5314971 -0.0145676), wk = 0.0555556 k( 4) = ( 0.0000000 0.5314971 0.4729052), wk = 0.0555556 k( 5) = ( 0.0000000 0.5314971 -0.5020403), wk = 0.0555556 k( 6) = ( 0.0000000 -1.0629943 0.0291351), wk = 0.0277778 k( 7) = ( 0.0000000 -1.0629943 0.5166079), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.4874727), wk = 0.1111111 k( 10) = ( 0.3333333 0.5314971 -0.0145676), wk = 0.1111111 k( 11) = ( 0.3333333 0.5314971 0.4729052), wk = 0.1111111 k( 12) = ( 0.3333333 0.5314971 -0.5020403), wk = 0.1111111 k( 13) = ( 0.3333333 -1.0629943 0.0291351), wk = 0.0555556 k( 14) = ( 0.3333333 -1.0629943 0.5166079), 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 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 473333 G-vectors FFT dimensions: ( 144, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.34 Mb ( 3342, 144) NL pseudopotentials 16.73 Mb ( 1671, 656) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.10 Mb ( 13147) G-vector shells 0.10 Mb ( 12706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.37 Mb ( 3342, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 2.88 Mb ( 656, 2, 144) Arrays for rho mixing 3.80 Mb ( 31104, 8) Initial potential from superposition of free atoms starting charge 119.96187, renormalised to 120.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 24.3 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 70.2 secs total energy = -484.50784788 Ry Harris-Foulkes estimate = -485.89104723 Ry estimated scf accuracy < 1.89096180 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 3.1 total cpu time spent up to now is 123.4 secs total energy = -484.91898833 Ry Harris-Foulkes estimate = -486.07722672 Ry estimated scf accuracy < 2.40655751 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 2.0 total cpu time spent up to now is 168.4 secs total energy = -485.42295843 Ry Harris-Foulkes estimate = -485.46654773 Ry estimated scf accuracy < 0.08658403 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 2.9 total cpu time spent up to now is 219.3 secs total energy = -485.44640900 Ry Harris-Foulkes estimate = -485.45162267 Ry estimated scf accuracy < 0.01308032 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.3 total cpu time spent up to now is 265.4 secs total energy = -485.44899204 Ry Harris-Foulkes estimate = -485.44936915 Ry estimated scf accuracy < 0.00091745 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-07, avg # of iterations = 2.8 total cpu time spent up to now is 312.8 secs total energy = -485.44920813 Ry Harris-Foulkes estimate = -485.44924035 Ry estimated scf accuracy < 0.00008166 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 359.8 secs total energy = -485.44922897 Ry Harris-Foulkes estimate = -485.44923804 Ry estimated scf accuracy < 0.00001970 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 404.2 secs total energy = -485.44923444 Ry Harris-Foulkes estimate = -485.44923510 Ry estimated scf accuracy < 0.00000216 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 449.0 secs total energy = -485.44923502 Ry Harris-Foulkes estimate = -485.44923504 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 498.7 secs total energy = -485.44923508 Ry Harris-Foulkes estimate = -485.44923508 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 545.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 59193 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9074 -40.9074 -40.9074 -40.9074 -40.9072 -40.9072 -40.9072 -40.9072 -10.3993 -10.3993 -10.1684 -10.1684 -10.0477 -10.0477 -9.9135 -9.9135 -7.8471 -7.8471 -7.7342 -7.7342 -7.6027 -7.6027 -7.5733 -7.5733 -7.5270 -7.5270 -7.5143 -7.5143 -7.4709 -7.4709 -7.3938 -7.3938 -5.0200 -5.0200 -4.7576 -4.7576 -4.4713 -4.4713 -4.3432 -4.3432 -1.3642 -1.3642 -1.2320 -1.2320 -1.1858 -1.1858 -0.9212 -0.9212 -0.8564 -0.8564 -0.7682 -0.7682 -0.5016 -0.5016 -0.0803 -0.0803 0.4009 0.4009 0.4825 0.4825 0.6163 0.6163 0.9747 0.9747 1.6828 1.6828 1.8135 1.8135 1.8757 1.8757 1.9851 1.9851 2.0336 2.0336 2.1082 2.1082 2.1569 2.1569 2.2907 2.2907 2.5855 2.5855 2.5998 2.5998 2.6384 2.6384 2.7503 2.7503 2.7750 2.7750 2.7969 2.7969 2.8461 2.8461 2.9275 2.9275 2.9655 2.9655 3.2593 3.2593 3.2730 3.2730 3.5309 3.5309 3.5693 3.5693 3.5884 3.5884 3.5928 3.5928 3.7536 3.7536 6.2451 6.2451 6.3841 6.3841 6.5535 6.5535 6.6567 6.6567 7.3329 7.3329 7.7195 7.7195 7.8580 7.8580 8.0732 8.0732 8.3930 8.3930 8.5636 8.5636 8.7768 8.7768 8.9230 8.9230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4875 ( 59180 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.3098 -10.3098 -10.1691 -10.1691 -10.0579 -10.0579 -10.0200 -10.0200 -7.8528 -7.8528 -7.7457 -7.7457 -7.6282 -7.6282 -7.5669 -7.5669 -7.5085 -7.5085 -7.4838 -7.4838 -7.4239 -7.4239 -7.4166 -7.4166 -5.0050 -5.0050 -4.7543 -4.7543 -4.5349 -4.5349 -4.2991 -4.2991 -1.3146 -1.3146 -1.2327 -1.2327 -1.0639 -1.0639 -0.9742 -0.9742 -0.8373 -0.8373 -0.7544 -0.7544 -0.3541 -0.3541 -0.2570 -0.2570 0.1748 0.1748 0.5099 0.5099 0.7250 0.7250 0.9319 0.9319 1.7504 1.7504 1.7692 1.7692 1.8494 1.8494 1.9220 1.9220 2.0603 2.0603 2.1617 2.1617 2.3386 2.3386 2.3539 2.3539 2.5020 2.5020 2.5293 2.5293 2.6924 2.6924 2.7079 2.7079 2.7518 2.7518 2.8154 2.8154 2.9018 2.9018 2.9732 2.9732 2.9850 2.9850 3.1429 3.1429 3.1509 3.1509 3.3019 3.3019 3.4366 3.4366 3.5194 3.5194 3.5528 3.5528 3.6578 3.6578 6.1931 6.1931 6.5551 6.5551 6.6644 6.6644 7.0827 7.0827 7.4653 7.4653 7.5897 7.5897 7.8642 7.8642 8.1065 8.1065 8.4781 8.4781 8.5994 8.5994 8.6424 8.6424 8.8224 8.8224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5315-0.0146 ( 59162 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9074 -40.9074 -40.9074 -40.9074 -40.9072 -40.9072 -40.9072 -40.9072 -10.2822 -10.2822 -10.0604 -10.0604 -9.9815 -9.9815 -9.8360 -9.8360 -7.8635 -7.8635 -7.7881 -7.7881 -7.6660 -7.6660 -7.6501 -7.6501 -7.6083 -7.6083 -7.5788 -7.5788 -7.5462 -7.5462 -7.4767 -7.4767 -5.4248 -5.4248 -5.1502 -5.1502 -4.7784 -4.7784 -4.6301 -4.6301 -1.0486 -1.0486 -0.9547 -0.9547 -0.7105 -0.7105 -0.5537 -0.5537 -0.2977 -0.2977 -0.1420 -0.1420 -0.0708 -0.0708 0.2825 0.2825 0.3876 0.3876 0.5044 0.5044 0.7325 0.7325 1.0918 1.0918 1.3253 1.3253 1.4367 1.4367 1.6934 1.6934 1.7245 1.7245 1.8932 1.8932 2.2324 2.2324 2.3789 2.3789 2.4616 2.4616 2.5944 2.5944 2.6146 2.6146 2.7084 2.7084 2.7182 2.7182 2.9888 2.9888 3.0205 3.0205 3.1225 3.1225 3.1538 3.1538 3.1849 3.1849 3.3105 3.3105 3.3618 3.3618 3.4685 3.4685 3.5316 3.5316 3.5795 3.5795 3.6295 3.6295 3.8094 3.8094 6.0345 6.0345 6.2562 6.2562 6.3267 6.3267 6.5536 6.5536 7.2082 7.2082 7.2308 7.2308 7.4137 7.4137 7.4878 7.4878 7.6873 7.6873 7.9584 7.9584 8.0615 8.0615 8.1942 8.1942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5315 0.4729 ( 59189 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.2177 -10.2177 -10.0751 -10.0751 -9.9637 -9.9637 -9.9168 -9.9168 -7.8078 -7.8078 -7.7803 -7.7803 -7.7195 -7.7195 -7.6904 -7.6904 -7.5939 -7.5939 -7.5709 -7.5709 -7.5414 -7.5414 -7.5031 -7.5031 -5.2868 -5.2868 -5.0164 -5.0164 -4.9299 -4.9299 -4.7088 -4.7088 -0.9765 -0.9765 -0.8986 -0.8986 -0.5913 -0.5913 -0.5193 -0.5193 -0.2529 -0.2529 -0.1703 -0.1703 -0.0518 -0.0518 0.0037 0.0037 0.4242 0.4242 0.5905 0.5905 0.7454 0.7454 0.7954 0.7954 1.5681 1.5681 1.6034 1.6034 1.7142 1.7142 1.7476 1.7476 1.9319 1.9319 2.1099 2.1099 2.3537 2.3537 2.3641 2.3641 2.5092 2.5092 2.5656 2.5656 2.6979 2.6979 2.7844 2.7844 2.8822 2.8822 2.9295 2.9295 2.9680 2.9680 3.1716 3.1716 3.2449 3.2449 3.2635 3.2635 3.2923 3.2923 3.3682 3.3682 3.4333 3.4333 3.4603 3.4603 3.6084 3.6084 3.8148 3.8148 6.1415 6.1415 6.4732 6.4732 6.5671 6.5671 6.8015 6.8015 7.1862 7.1862 7.2759 7.2759 7.4059 7.4059 7.5502 7.5502 7.6630 7.6630 7.7678 7.7678 7.9533 7.9533 8.2573 8.2573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5315-0.5020 ( 59169 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.1842 -10.1842 -10.0727 -10.0727 -9.9943 -9.9943 -9.9329 -9.9329 -7.8517 -7.8517 -7.7536 -7.7536 -7.6935 -7.6935 -7.6810 -7.6810 -7.6066 -7.6066 -7.5686 -7.5686 -7.5252 -7.5252 -7.4877 -7.4877 -5.3893 -5.3893 -5.0379 -5.0379 -4.9356 -4.9356 -4.6013 -4.6013 -1.0006 -1.0006 -0.8110 -0.8110 -0.6826 -0.6826 -0.4769 -0.4769 -0.3849 -0.3849 -0.2134 -0.2134 -0.1089 -0.1089 0.1933 0.1933 0.2906 0.2906 0.6507 0.6507 0.8732 0.8732 1.0462 1.0462 1.3970 1.3970 1.4973 1.4973 1.6495 1.6495 1.7998 1.7998 2.0243 2.0243 2.0840 2.0840 2.2307 2.2307 2.4349 2.4349 2.4640 2.4640 2.4813 2.4813 2.6410 2.6410 2.8186 2.8186 2.8638 2.8638 2.9405 2.9405 2.9902 2.9902 3.0031 3.0031 3.3201 3.3201 3.3625 3.3625 3.3703 3.3703 3.4049 3.4049 3.4693 3.4693 3.5843 3.5843 3.6327 3.6327 3.6894 3.6894 6.1046 6.1046 6.3720 6.3720 6.4873 6.4873 6.8926 6.8926 7.1960 7.1960 7.2463 7.2463 7.4324 7.4324 7.5386 7.5386 7.6800 7.6800 7.9312 7.9312 8.0697 8.0697 8.1172 8.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.0630 0.0291 ( 59146 PWs) bands (ev): -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9911 -40.9911 -40.9074 -40.9074 -40.9074 -40.9074 -40.9072 -40.9072 -40.9072 -40.9072 -10.1276 -10.1276 -9.9295 -9.9295 -9.9284 -9.9284 -9.7571 -9.7571 -7.9083 -7.9083 -7.8729 -7.8729 -7.8457 -7.8457 -7.8163 -7.8163 -7.6668 -7.6668 -7.6291 -7.6291 -7.5320 -7.5320 -7.4914 -7.4914 -5.7344 -5.7344 -5.4424 -5.4424 -4.9777 -4.9777 -4.8627 -4.8627 -0.7949 -0.7949 -0.7674 -0.7674 -0.5407 -0.5407 -0.4916 -0.4916 -0.0331 -0.0331 0.1420 0.1420 0.3190 0.3190 0.5189 0.5189 0.6502 0.6502 0.8030 0.8030 1.0481 1.0481 1.1119 1.1119 1.4426 1.4426 1.5786 1.5786 1.6118 1.6118 1.8966 1.8966 1.9090 1.9090 2.2973 2.2973 2.4574 2.4574 2.6809 2.6809 2.7415 2.7415 2.7471 2.7471 2.8387 2.8387 2.9045 2.9045 2.9785 2.9785 3.0519 3.0519 3.1485 3.1485 3.2638 3.2638 3.3627 3.3627 3.4236 3.4236 3.4578 3.4578 3.5223 3.5223 3.5730 3.5730 3.7487 3.7487 3.8791 3.8791 4.1450 4.1450 5.3598 5.3598 5.7294 5.7294 5.8430 5.8430 6.0046 6.0046 6.0588 6.0588 6.2009 6.2009 6.2242 6.2242 6.3584 6.3584 7.6699 7.6699 7.9016 7.9016 7.9671 7.9671 8.1454 8.1454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.0630 0.5166 ( 59136 PWs) bands (ev): -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.0697 -10.0697 -9.9662 -9.9662 -9.8957 -9.8957 -9.8134 -9.8134 -7.8956 -7.8956 -7.8906 -7.8906 -7.8010 -7.8010 -7.7802 -7.7802 -7.6919 -7.6919 -7.6210 -7.6210 -7.5897 -7.5897 -7.5735 -7.5735 -5.5490 -5.5490 -5.2535 -5.2535 -5.1813 -5.1813 -4.9513 -4.9513 -0.7830 -0.7830 -0.6631 -0.6631 -0.5585 -0.5585 -0.4474 -0.4474 0.0320 0.0320 0.3105 0.3105 0.3550 0.3550 0.4905 0.4905 0.7464 0.7464 0.7934 0.7934 0.9093 0.9093 1.0184 1.0184 1.4594 1.4594 1.5625 1.5625 1.7764 1.7764 1.8044 1.8044 1.9725 1.9725 1.9976 1.9976 2.2555 2.2555 2.3159 2.3159 2.7866 2.7866 2.8497 2.8497 2.9073 2.9073 2.9926 2.9926 3.0189 3.0189 3.0625 3.0625 3.1444 3.1444 3.1576 3.1576 3.2276 3.2276 3.2781 3.2781 3.4760 3.4760 3.5007 3.5007 3.6329 3.6329 3.6589 3.6589 3.7266 3.7266 4.0351 4.0351 5.4500 5.4500 5.6844 5.6844 5.8741 5.8741 6.0292 6.0292 6.2281 6.2281 6.3733 6.3733 6.4404 6.4404 6.7460 6.7460 7.5909 7.5909 7.7564 7.7564 7.9291 7.9291 8.0581 8.0581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 59190 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9074 -40.9074 -40.9074 -40.9074 -40.9072 -40.9072 -40.9072 -40.9072 -10.3598 -10.3598 -10.2574 -10.2574 -9.9826 -9.9826 -9.9286 -9.9286 -7.7981 -7.7981 -7.7085 -7.7085 -7.6707 -7.6707 -7.6172 -7.6172 -7.5424 -7.5424 -7.4997 -7.4997 -7.4323 -7.4323 -7.4005 -7.4005 -4.9568 -4.9568 -4.8265 -4.8265 -4.4342 -4.4342 -4.3695 -4.3695 -1.3590 -1.3590 -1.3151 -1.3151 -1.0777 -1.0777 -0.9539 -0.9539 -0.8685 -0.8685 -0.7590 -0.7590 -0.5026 -0.5026 -0.1361 -0.1361 0.3414 0.3414 0.5015 0.5015 0.8290 0.8290 0.9901 0.9901 1.5630 1.5630 1.7671 1.7671 1.9230 1.9230 1.9565 1.9565 2.1556 2.1556 2.1613 2.1613 2.2199 2.2199 2.3611 2.3611 2.4277 2.4277 2.5681 2.5681 2.5837 2.5837 2.6834 2.6834 2.7088 2.7088 2.8349 2.8349 2.9222 2.9222 2.9338 2.9338 3.0333 3.0333 3.2473 3.2473 3.2821 3.2821 3.3671 3.3671 3.4857 3.4857 3.5182 3.5182 3.6690 3.6690 3.7339 3.7339 6.3377 6.3377 6.4280 6.4280 6.6866 6.6866 6.7673 6.7673 7.3343 7.3343 7.5330 7.5330 7.9505 7.9505 8.0431 8.0431 8.4081 8.4081 8.5298 8.5298 8.8050 8.8050 8.9249 8.9249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4875 ( 59204 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.2810 -10.2810 -10.2133 -10.2133 -10.0415 -10.0415 -10.0237 -10.0237 -7.7989 -7.7989 -7.7005 -7.7005 -7.6727 -7.6727 -7.6048 -7.6048 -7.5200 -7.5200 -7.5050 -7.5050 -7.4175 -7.4175 -7.4127 -7.4127 -4.9427 -4.9427 -4.8184 -4.8184 -4.4738 -4.4738 -4.3569 -4.3569 -1.3187 -1.3187 -1.2426 -1.2426 -1.0694 -1.0694 -0.9602 -0.9602 -0.7451 -0.7451 -0.6409 -0.6409 -0.4619 -0.4619 -0.3727 -0.3727 0.2196 0.2196 0.4815 0.4815 0.7159 0.7159 0.8326 0.8326 1.7263 1.7263 1.7617 1.7617 1.9472 1.9472 2.1354 2.1354 2.1476 2.1476 2.2303 2.2303 2.2611 2.2611 2.3476 2.3476 2.3917 2.3917 2.5907 2.5907 2.6268 2.6268 2.6935 2.6935 2.7894 2.7894 2.8559 2.8559 2.8886 2.8886 2.9590 2.9590 3.0161 3.0161 3.1554 3.1554 3.1764 3.1764 3.2918 3.2918 3.3391 3.3391 3.3806 3.3806 3.4837 3.4837 3.6212 3.6212 6.3212 6.3212 6.5191 6.5191 6.7513 6.7513 7.0182 7.0182 7.5063 7.5063 7.5505 7.5505 8.0094 8.0094 8.1280 8.1280 8.5035 8.5035 8.5778 8.5778 8.7310 8.7310 8.8130 8.8130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5315-0.0146 ( 59147 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9074 -40.9074 -40.9074 -40.9074 -40.9072 -40.9072 -40.9072 -40.9072 -10.2459 -10.2459 -10.1507 -10.1507 -9.9102 -9.9102 -9.8532 -9.8532 -7.8190 -7.8190 -7.7645 -7.7645 -7.7074 -7.7074 -7.6638 -7.6638 -7.6419 -7.6419 -7.6319 -7.6319 -7.4915 -7.4915 -7.4599 -7.4599 -5.3674 -5.3674 -5.2339 -5.2339 -4.7248 -4.7248 -4.6539 -4.6539 -1.1084 -1.1084 -0.9678 -0.9678 -0.6552 -0.6552 -0.4591 -0.4591 -0.3764 -0.3764 -0.2437 -0.2437 0.0258 0.0258 0.1630 0.1630 0.4711 0.4711 0.5666 0.5666 0.7363 0.7363 0.9983 0.9983 1.3615 1.3615 1.5373 1.5373 1.7264 1.7264 1.9872 1.9872 2.0295 2.0295 2.0990 2.0990 2.3113 2.3113 2.4253 2.4253 2.5203 2.5203 2.6070 2.6070 2.6550 2.6550 2.6951 2.6951 2.8438 2.8438 2.9661 2.9661 3.0317 3.0317 3.1038 3.1038 3.2118 3.2118 3.3409 3.3409 3.3880 3.3880 3.4576 3.4576 3.5209 3.5209 3.5381 3.5381 3.6756 3.6756 3.7744 3.7744 6.1499 6.1499 6.2715 6.2715 6.5211 6.5211 6.6430 6.6430 7.2149 7.2149 7.2435 7.2435 7.3987 7.3987 7.4378 7.4378 7.7181 7.7181 7.9086 7.9086 8.0809 8.0809 8.1715 8.1715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5315 0.4729 ( 59181 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.1898 -10.1898 -10.1224 -10.1224 -9.9412 -9.9412 -9.9212 -9.9212 -7.7892 -7.7892 -7.7761 -7.7761 -7.7315 -7.7315 -7.6599 -7.6599 -7.6075 -7.6075 -7.5733 -7.5733 -7.5523 -7.5523 -7.5196 -7.5196 -5.2311 -5.2311 -5.1063 -5.1063 -4.8543 -4.8543 -4.7542 -4.7542 -0.9097 -0.9097 -0.8433 -0.8433 -0.6591 -0.6591 -0.5783 -0.5783 -0.2597 -0.2597 -0.2038 -0.2038 -0.0348 -0.0348 0.0464 0.0464 0.4327 0.4327 0.5291 0.5291 0.7330 0.7330 0.8687 0.8687 1.4861 1.4861 1.6685 1.6685 1.7419 1.7419 1.8232 1.8232 2.0145 2.0145 2.0878 2.0878 2.2615 2.2615 2.3242 2.3242 2.4527 2.4527 2.6130 2.6130 2.6901 2.6901 2.7598 2.7598 2.8641 2.8641 2.9705 2.9705 3.0220 3.0220 3.1203 3.1203 3.1772 3.1772 3.2306 3.2306 3.2741 3.2741 3.3372 3.3372 3.4249 3.4249 3.5056 3.5056 3.6762 3.6762 3.7672 3.7672 6.2195 6.2195 6.3755 6.3755 6.6044 6.6044 6.8155 6.8155 7.2202 7.2202 7.2735 7.2735 7.4668 7.4668 7.5463 7.5463 7.6630 7.6630 7.7300 7.7300 8.1142 8.1142 8.2746 8.2746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5315-0.5020 ( 59211 PWs) bands (ev): -40.9913 -40.9913 -40.9913 -40.9913 -40.9911 -40.9911 -40.9911 -40.9911 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.1611 -10.1611 -10.1078 -10.1078 -9.9730 -9.9730 -9.9445 -9.9445 -7.8047 -7.8047 -7.7365 -7.7365 -7.7159 -7.7159 -7.6942 -7.6942 -7.6186 -7.6186 -7.5850 -7.5850 -7.5216 -7.5216 -7.4933 -7.4933 -5.3261 -5.3261 -5.1743 -5.1743 -4.8044 -4.8044 -4.6611 -4.6611 -0.9909 -0.9909 -0.7787 -0.7787 -0.6804 -0.6804 -0.5340 -0.5340 -0.3139 -0.3139 -0.2392 -0.2392 -0.0374 -0.0374 0.1226 0.1226 0.3558 0.3558 0.5152 0.5152 0.8146 0.8146 0.9386 0.9386 1.5041 1.5041 1.5622 1.5622 1.8134 1.8134 1.9252 1.9252 2.0317 2.0317 2.1357 2.1357 2.1766 2.1766 2.2575 2.2575 2.4494 2.4494 2.5520 2.5520 2.6703 2.6703 2.6984 2.6984 2.8804 2.8804 2.9952 2.9952 3.0410 3.0410 3.0657 3.0657 3.1247 3.1247 3.2020 3.2020 3.2657 3.2657 3.3508 3.3508 3.5277 3.5277 3.5798 3.5798 3.7049 3.7049 3.7417 3.7417 6.1904 6.1904 6.3410 6.3410 6.5469 6.5469 6.8607 6.8607 7.1862 7.1862 7.2531 7.2531 7.4793 7.4793 7.5493 7.5493 7.7412 7.7412 7.8916 7.8916 8.1529 8.1529 8.1980 8.1980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.0630 0.0291 ( 59146 PWs) bands (ev): -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9074 -40.9074 -40.9074 -40.9074 -40.9072 -40.9072 -40.9072 -40.9072 -10.0995 -10.0995 -10.0250 -10.0250 -9.8398 -9.8398 -9.7786 -9.7786 -7.8899 -7.8899 -7.8677 -7.8677 -7.8378 -7.8378 -7.8173 -7.8173 -7.7046 -7.7046 -7.6815 -7.6815 -7.4896 -7.4896 -7.4696 -7.4696 -5.6800 -5.6800 -5.5400 -5.5400 -4.9251 -4.9251 -4.8737 -4.8737 -0.8527 -0.8527 -0.8035 -0.8035 -0.4960 -0.4960 -0.4772 -0.4772 -0.0216 -0.0216 0.0859 0.0859 0.3067 0.3067 0.4174 0.4174 0.7936 0.7936 0.8520 0.8520 1.0949 1.0949 1.1554 1.1554 1.5006 1.5006 1.7297 1.7297 1.8351 1.8351 1.8644 1.8644 1.9462 1.9462 2.1730 2.1730 2.2738 2.2738 2.4163 2.4163 2.5484 2.5484 2.6356 2.6356 2.8879 2.8879 3.0017 3.0017 3.0204 3.0204 3.0843 3.0843 3.1971 3.1971 3.2638 3.2638 3.3891 3.3891 3.4051 3.4051 3.4668 3.4668 3.5414 3.5414 3.6032 3.6032 3.6849 3.6849 3.8513 3.8513 3.9933 3.9933 5.3999 5.3999 5.5552 5.5552 6.0014 6.0014 6.0565 6.0565 6.1069 6.1069 6.1667 6.1667 6.4485 6.4485 6.5234 6.5234 7.6727 7.6727 7.7967 7.7967 8.0613 8.0613 8.1369 8.1369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.0630 0.5166 ( 59144 PWs) bands (ev): -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9912 -40.9073 -40.9073 -40.9073 -40.9073 -40.9072 -40.9072 -40.9072 -40.9072 -10.0507 -10.0507 -10.0037 -10.0037 -9.8636 -9.8636 -9.8272 -9.8272 -7.8967 -7.8967 -7.8917 -7.8917 -7.8012 -7.8012 -7.7874 -7.7874 -7.6857 -7.6857 -7.6687 -7.6687 -7.5597 -7.5597 -7.5468 -7.5468 -5.5030 -5.5030 -5.3782 -5.3782 -5.0791 -5.0791 -4.9869 -4.9869 -0.7504 -0.7504 -0.6419 -0.6419 -0.5538 -0.5538 -0.4708 -0.4708 0.0470 0.0470 0.1925 0.1925 0.3740 0.3740 0.4682 0.4682 0.7869 0.7869 0.8320 0.8320 0.9375 0.9375 1.0221 1.0221 1.4764 1.4764 1.6730 1.6730 1.7015 1.7015 1.7946 1.7946 1.9594 1.9594 2.2197 2.2197 2.2638 2.2638 2.3944 2.3944 2.6253 2.6253 2.6764 2.6764 2.7549 2.7549 2.8034 2.8034 2.9161 2.9161 2.9812 2.9812 3.1137 3.1137 3.2401 3.2401 3.2955 3.2955 3.3272 3.3272 3.4625 3.4625 3.5580 3.5580 3.6843 3.6843 3.7850 3.7850 3.8201 3.8201 3.9886 3.9886 5.5001 5.5001 5.6117 5.6117 5.9407 5.9407 6.0182 6.0182 6.2741 6.2741 6.3209 6.3209 6.4799 6.4799 6.6812 6.6812 7.6569 7.6569 7.7250 7.7250 8.0721 8.0721 8.1580 8.1580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0481 ev ! total energy = -485.44923509 Ry Harris-Foulkes estimate = -485.44923509 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.62218945 Ry hartree contribution = 68.81360366 Ry xc contribution = -156.83228115 Ry ewald contribution = -334.80836815 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Li2TeS3.save init_run : 28.74s CPU 21.62s WALL ( 1 calls) electrons : 714.26s CPU 521.14s WALL ( 1 calls) Called by init_run: wfcinit : 24.35s CPU 18.39s WALL ( 1 calls) potinit : 0.66s CPU 0.63s WALL ( 1 calls) Called by electrons: c_bands : 531.33s CPU 423.54s WALL ( 11 calls) sum_band : 166.46s CPU 87.42s WALL ( 11 calls) v_of_rho : 0.89s CPU 0.46s WALL ( 12 calls) v_h : 0.05s CPU 0.03s WALL ( 12 calls) v_xc : 0.84s CPU 0.44s WALL ( 12 calls) newd : 15.58s CPU 9.64s WALL ( 12 calls) mix_rho : 0.64s CPU 0.34s WALL ( 11 calls) Called by c_bands: init_us_2 : 7.13s CPU 3.79s WALL ( 322 calls) cegterg : 446.78s CPU 378.56s WALL ( 154 calls) Called by sum_band: sum_band:bec : 10.36s CPU 5.29s WALL ( 154 calls) addusdens : 11.18s CPU 7.33s WALL ( 11 calls) Called by *egterg: h_psi : 327.08s CPU 255.34s WALL ( 554 calls) s_psi : 44.18s CPU 44.10s WALL ( 554 calls) g_psi : 1.10s CPU 1.18s WALL ( 386 calls) cdiaghg : 16.62s CPU 16.94s WALL ( 540 calls) cegterg:over : 24.15s CPU 24.06s WALL ( 386 calls) cegterg:upda : 26.03s CPU 26.41s WALL ( 386 calls) cegterg:last : 8.10s CPU 8.06s WALL ( 154 calls) cdiaghg:chol : 1.02s CPU 1.09s WALL ( 540 calls) cdiaghg:inve : 0.75s CPU 0.80s WALL ( 540 calls) cdiaghg:para : 1.34s CPU 1.40s WALL ( 1080 calls) Called by h_psi: h_psi:vloc : 240.70s CPU 169.09s WALL ( 554 calls) h_psi:vnl : 84.01s CPU 84.04s WALL ( 554 calls) add_vuspsi : 41.61s CPU 41.67s WALL ( 554 calls) General routines calbec : 87.61s CPU 65.46s WALL ( 708 calls) fft : 2.04s CPU 1.06s WALL ( 224 calls) fftw : 311.39s CPU 200.23s WALL ( 288704 calls) Parallel routines fft_scatter : 67.07s CPU 54.11s WALL ( 288928 calls) PWSCF : 12m40.09s CPU 9m51.72s WALL This run was terminated on: 1:30:43 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=