Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:20:56 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 221 221 58 14904 14904 2052 Max 222 222 59 14908 14908 2058 Sum 7967 7967 2113 536575 536575 73973 bravais-lattice index = 14 lattice parameter (alat) = 22.7372 a.u. unit-cell volume = 3798.7777 (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)= 22.737183 celldm(2)= 0.470246 celldm(3)= 0.687999 celldm(4)= 0.046932 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 0.470246 0.000000 ) a(3) = ( 0.000000 0.032289 0.687241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.126546 -0.099913 ) b(3) = ( 0.000000 0.000000 1.455095 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Se 6.00 78.96000 Se( 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 ) ( 0.0161446 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3436203 ) 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 ) ( -0.0161446 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3436203 ) 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 0.4850315), wk = 0.0555556 k( 3) = ( 0.0000000 0.5316366 -0.0249784), wk = 0.0555556 k( 4) = ( 0.0000000 0.5316366 0.4600532), wk = 0.0555556 k( 5) = ( 0.0000000 0.5316366 -0.5100099), wk = 0.0555556 k( 6) = ( 0.0000000 -1.0632732 0.0499567), wk = 0.0277778 k( 7) = ( 0.0000000 -1.0632732 0.5349882), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.4850315), wk = 0.1111111 k( 10) = ( 0.3333333 0.5316366 -0.0249784), wk = 0.1111111 k( 11) = ( 0.3333333 0.5316366 0.4600532), wk = 0.1111111 k( 12) = ( 0.3333333 0.5316366 -0.5100099), wk = 0.1111111 k( 13) = ( 0.3333333 -1.0632732 0.0499567), wk = 0.0555556 k( 14) = ( 0.3333333 -1.0632732 0.5349882), 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: 536575 G-vectors FFT dimensions: ( 150, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.29 Mb ( 3772, 144) NL pseudopotentials 11.97 Mb ( 1886, 416) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.11 Mb ( 14905) G-vector shells 0.11 Mb ( 14316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 33.15 Mb ( 3772, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.83 Mb ( 416, 2, 144) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 119.96136, renormalised to 120.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 21.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 61.2 secs total energy = -483.36737483 Ry Harris-Foulkes estimate = -484.35532658 Ry estimated scf accuracy < 1.35749774 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.1 total cpu time spent up to now is 107.1 secs total energy = -483.59670731 Ry Harris-Foulkes estimate = -484.53183221 Ry estimated scf accuracy < 1.97574479 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.0 total cpu time spent up to now is 145.6 secs total energy = -484.01198694 Ry Harris-Foulkes estimate = -484.05343423 Ry estimated scf accuracy < 0.08464398 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-05, avg # of iterations = 2.4 total cpu time spent up to now is 186.8 secs total energy = -484.03205845 Ry Harris-Foulkes estimate = -484.03711058 Ry estimated scf accuracy < 0.01225159 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.1 total cpu time spent up to now is 226.0 secs total energy = -484.03446433 Ry Harris-Foulkes estimate = -484.03486122 Ry estimated scf accuracy < 0.00090648 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-07, avg # of iterations = 2.8 total cpu time spent up to now is 265.9 secs total energy = -484.03467808 Ry Harris-Foulkes estimate = -484.03470692 Ry estimated scf accuracy < 0.00007357 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 305.8 secs total energy = -484.03469657 Ry Harris-Foulkes estimate = -484.03470227 Ry estimated scf accuracy < 0.00001335 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 344.5 secs total energy = -484.03470032 Ry Harris-Foulkes estimate = -484.03470108 Ry estimated scf accuracy < 0.00000207 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 383.3 secs total energy = -484.03470089 Ry Harris-Foulkes estimate = -484.03470091 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 425.3 secs total energy = -484.03470095 Ry Harris-Foulkes estimate = -484.03470095 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 464.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 67123 PWs) bands (ev): -41.2978 -41.2978 -41.2978 -41.2978 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -10.1232 -10.1232 -9.8775 -9.8775 -9.7906 -9.7906 -9.6501 -9.6501 -8.0160 -8.0160 -7.9376 -7.9376 -7.7961 -7.7961 -7.7690 -7.7690 -7.7396 -7.7396 -7.7078 -7.7078 -7.7065 -7.7065 -7.6240 -7.6240 -5.5054 -5.5054 -5.2829 -5.2829 -5.0558 -5.0558 -4.9468 -4.9468 -1.1572 -1.1572 -1.0427 -1.0427 -1.0086 -1.0086 -0.7383 -0.7383 -0.6691 -0.6691 -0.6169 -0.6169 -0.3650 -0.3650 -0.0252 -0.0252 0.4733 0.4733 0.5641 0.5641 0.6271 0.6271 1.0239 1.0239 1.7378 1.7378 1.9590 1.9590 1.9822 1.9822 2.0760 2.0760 2.1174 2.1174 2.1429 2.1429 2.2393 2.2393 2.3624 2.3624 2.6706 2.6706 2.7313 2.7313 2.8041 2.8041 2.8403 2.8403 2.8857 2.8857 2.9398 2.9398 2.9998 2.9998 3.0665 3.0665 3.1543 3.1543 3.3720 3.3720 3.4251 3.4251 3.5691 3.5691 3.6697 3.6697 3.7893 3.7893 3.9110 3.9110 4.0069 4.0069 5.7644 5.7644 5.9720 5.9720 6.1165 6.1165 6.2031 6.2031 6.8118 6.8118 7.1316 7.1316 7.3863 7.3863 7.5318 7.5318 7.9415 7.9415 8.1363 8.1363 8.2559 8.2559 8.3728 8.3728 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 0.4850 ( 67066 PWs) bands (ev): -41.2978 -41.2978 -41.2978 -41.2978 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -10.0322 -10.0322 -9.8755 -9.8755 -9.7985 -9.7985 -9.7671 -9.7671 -8.0247 -8.0247 -7.9350 -7.9350 -7.8317 -7.8317 -7.7693 -7.7693 -7.7116 -7.7116 -7.6839 -7.6839 -7.6519 -7.6519 -7.6478 -7.6478 -5.4903 -5.4903 -5.2806 -5.2806 -5.1056 -5.1056 -4.9194 -4.9194 -1.1152 -1.1152 -1.0365 -1.0365 -0.8833 -0.8833 -0.7886 -0.7886 -0.6785 -0.6785 -0.5890 -0.5890 -0.2424 -0.2424 -0.1676 -0.1676 0.3117 0.3117 0.5456 0.5456 0.7723 0.7723 0.9825 0.9825 1.7984 1.7984 1.8440 1.8440 1.9348 1.9348 1.9956 1.9956 2.1589 2.1589 2.1939 2.1939 2.4050 2.4050 2.4446 2.4446 2.6166 2.6166 2.6413 2.6413 2.7874 2.7874 2.8473 2.8473 2.9019 2.9019 2.9775 2.9775 3.0379 3.0379 3.1117 3.1117 3.1683 3.1683 3.2441 3.2441 3.3087 3.3087 3.3897 3.3897 3.6268 3.6268 3.6580 3.6580 3.7830 3.7830 3.8433 3.8433 5.6987 5.6987 6.0924 6.0924 6.1374 6.1374 6.6683 6.6683 6.9499 6.9499 7.0583 7.0583 7.3847 7.3847 7.5990 7.5990 8.0087 8.0087 8.1346 8.1346 8.1821 8.1821 8.3353 8.3353 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 0.5316-0.0250 ( 67047 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -10.0038 -10.0038 -9.7685 -9.7685 -9.7207 -9.7207 -9.5742 -9.5742 -8.0291 -8.0291 -7.9554 -7.9554 -7.8470 -7.8470 -7.8298 -7.8298 -7.8026 -7.8026 -7.7734 -7.7734 -7.7517 -7.7517 -7.7113 -7.7113 -5.8554 -5.8554 -5.6299 -5.6299 -5.2970 -5.2970 -5.1866 -5.1866 -0.8958 -0.8958 -0.7923 -0.7923 -0.5954 -0.5954 -0.4326 -0.4326 -0.1838 -0.1838 0.0009 0.0009 0.0291 0.0291 0.3643 0.3643 0.4669 0.4669 0.5391 0.5391 0.7531 0.7531 1.1581 1.1581 1.4064 1.4064 1.5403 1.5403 1.7115 1.7115 1.7889 1.7889 2.0190 2.0190 2.3421 2.3421 2.4140 2.4140 2.5638 2.5638 2.7315 2.7315 2.7925 2.7925 2.8303 2.8303 2.8740 2.8740 3.1043 3.1043 3.1795 3.1795 3.2029 3.2029 3.2775 3.2775 3.3408 3.3408 3.4865 3.4865 3.5147 3.5147 3.6120 3.6120 3.6916 3.6916 3.7633 3.7633 3.8093 3.8093 3.9169 3.9169 5.6086 5.6086 5.8324 5.8324 5.9032 5.9032 6.1175 6.1175 6.7564 6.7564 6.8468 6.8468 6.9470 6.9470 7.1093 7.1093 7.2255 7.2255 7.4857 7.4857 7.5534 7.5534 7.7147 7.7147 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 0.5316 0.4601 ( 67025 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.9416 -9.9416 -9.7826 -9.7826 -9.7017 -9.7017 -9.6548 -9.6548 -7.9831 -7.9831 -7.9644 -7.9644 -7.8936 -7.8936 -7.8528 -7.8528 -7.7832 -7.7832 -7.7643 -7.7643 -7.7506 -7.7506 -7.7334 -7.7334 -5.7273 -5.7273 -5.5123 -5.5123 -5.4346 -5.4346 -5.2578 -5.2578 -0.8355 -0.8355 -0.7450 -0.7450 -0.4781 -0.4781 -0.3995 -0.3995 -0.1459 -0.1459 -0.0673 -0.0673 0.0503 0.0503 0.1531 0.1531 0.4982 0.4982 0.6700 0.6700 0.7817 0.7817 0.8455 0.8455 1.6555 1.6555 1.6994 1.6994 1.7744 1.7744 1.8555 1.8555 2.0240 2.0240 2.1731 2.1731 2.4278 2.4278 2.4997 2.4997 2.5993 2.5993 2.6611 2.6611 2.7820 2.7820 2.8833 2.8833 2.9736 2.9736 3.0515 3.0515 3.1228 3.1228 3.2416 3.2416 3.3369 3.3369 3.4165 3.4165 3.4459 3.4459 3.5117 3.5117 3.6188 3.6188 3.6530 3.6530 3.8970 3.8970 3.9028 3.9028 5.6550 5.6550 6.0787 6.0787 6.1165 6.1165 6.3743 6.3743 6.7321 6.7321 6.8699 6.8699 6.9862 6.9862 7.1234 7.1234 7.2460 7.2460 7.3295 7.3295 7.4891 7.4891 7.8127 7.8127 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 0.5316-0.5100 ( 67035 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.8999 -9.8999 -9.7812 -9.7812 -9.7325 -9.7325 -9.6810 -9.6810 -8.0190 -8.0190 -7.9288 -7.9288 -7.8799 -7.8799 -7.8590 -7.8590 -7.8026 -7.8026 -7.7746 -7.7746 -7.7213 -7.7213 -7.6981 -7.6981 -5.8298 -5.8298 -5.5039 -5.5039 -5.4565 -5.4565 -5.1658 -5.1658 -0.8497 -0.8497 -0.6678 -0.6678 -0.5456 -0.5456 -0.3559 -0.3559 -0.2569 -0.2569 -0.0857 -0.0857 -0.0364 -0.0364 0.3041 0.3041 0.3820 0.3820 0.7004 0.7004 0.9194 0.9194 1.0628 1.0628 1.4703 1.4703 1.5836 1.5836 1.7121 1.7121 1.8447 1.8447 2.1128 2.1128 2.1911 2.1911 2.3643 2.3643 2.4869 2.4869 2.5454 2.5454 2.6305 2.6305 2.7815 2.7815 2.9213 2.9213 3.0109 3.0109 3.0441 3.0441 3.1035 3.1035 3.1862 3.1862 3.3703 3.3703 3.4917 3.4917 3.5408 3.5408 3.5752 3.5752 3.6234 3.6234 3.7575 3.7575 3.8277 3.8277 3.8789 3.8789 5.6359 5.6359 5.9319 5.9319 6.0175 6.0175 6.4866 6.4866 6.7500 6.7500 6.8155 6.8155 7.0062 7.0062 7.1069 7.1069 7.2062 7.2062 7.5227 7.5227 7.6041 7.6041 7.6915 7.6915 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 = 0.0000-1.0633 0.0500 ( 67094 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.8393 -9.8393 -9.6677 -9.6677 -9.6308 -9.6308 -9.4991 -9.4991 -8.0662 -8.0662 -8.0268 -8.0268 -7.9809 -7.9809 -7.9718 -7.9718 -7.8676 -7.8676 -7.7959 -7.7959 -7.7602 -7.7602 -7.7049 -7.7049 -6.1515 -6.1515 -5.9083 -5.9083 -5.4773 -5.4773 -5.3859 -5.3859 -0.6584 -0.6584 -0.6202 -0.6202 -0.4211 -0.4211 -0.3541 -0.3541 0.0368 0.0368 0.2162 0.2162 0.4113 0.4113 0.5583 0.5583 0.7191 0.7191 0.8616 0.8616 1.0868 1.0868 1.2364 1.2364 1.4704 1.4704 1.6203 1.6203 1.7222 1.7222 1.9575 1.9575 2.0742 2.0742 2.4545 2.4545 2.5616 2.5616 2.8075 2.8075 2.8126 2.8126 2.8912 2.8912 2.9366 2.9366 3.0574 3.0574 3.1580 3.1580 3.1688 3.1688 3.2267 3.2267 3.3928 3.3928 3.5395 3.5395 3.5473 3.5473 3.6880 3.6880 3.6944 3.6944 3.8219 3.8219 3.8940 3.8940 3.9802 3.9802 4.1902 4.1902 4.9398 4.9398 5.3377 5.3377 5.4041 5.4041 5.6255 5.6255 5.6346 5.6346 5.6790 5.6790 5.8972 5.8972 5.9105 5.9105 7.2193 7.2193 7.4507 7.4507 7.5365 7.5365 7.6831 7.6831 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 = 0.0000-1.0633 0.5350 ( 67014 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.7830 -9.7830 -9.6753 -9.6753 -9.6299 -9.6299 -9.5488 -9.5488 -8.0508 -8.0508 -8.0220 -8.0220 -7.9628 -7.9628 -7.9384 -7.9384 -7.8775 -7.8775 -7.8199 -7.8199 -7.8088 -7.8088 -7.7756 -7.7756 -5.9707 -5.9707 -5.7492 -5.7492 -5.6403 -5.6403 -5.4832 -5.4832 -0.6288 -0.6288 -0.5376 -0.5376 -0.4307 -0.4307 -0.3365 -0.3365 0.1354 0.1354 0.3871 0.3871 0.4496 0.4496 0.5436 0.5436 0.7862 0.7862 0.8515 0.8515 0.9624 0.9624 1.0721 1.0721 1.5155 1.5155 1.6541 1.6541 1.8465 1.8465 1.9539 1.9539 2.0603 2.0603 2.1477 2.1477 2.3542 2.3542 2.4829 2.4829 2.8439 2.8439 2.9347 2.9347 3.0434 3.0434 3.0874 3.0874 3.1122 3.1122 3.2216 3.2216 3.2545 3.2545 3.3233 3.3233 3.3751 3.3751 3.4223 3.4223 3.6601 3.6601 3.7036 3.7036 3.7534 3.7534 3.8203 3.8203 3.8795 3.8795 4.0311 4.0311 5.0735 5.0735 5.3024 5.3024 5.3825 5.3825 5.5404 5.5404 5.8616 5.8616 5.9637 5.9637 6.0570 6.0570 6.3524 6.3524 7.1638 7.1638 7.3381 7.3381 7.5343 7.5343 7.6559 7.6559 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 ( 67036 PWs) bands (ev): -41.2978 -41.2978 -41.2978 -41.2978 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -10.0831 -10.0831 -9.9777 -9.9777 -9.7164 -9.7164 -9.6636 -9.6636 -7.9700 -7.9700 -7.9077 -7.9077 -7.8604 -7.8604 -7.8225 -7.8225 -7.7466 -7.7466 -7.7126 -7.7126 -7.6543 -7.6543 -7.6281 -7.6281 -5.4511 -5.4511 -5.3404 -5.3404 -5.0251 -5.0251 -4.9702 -4.9702 -1.1621 -1.1621 -1.1245 -1.1245 -0.9039 -0.9039 -0.7657 -0.7657 -0.6870 -0.6870 -0.6142 -0.6142 -0.3588 -0.3588 -0.0208 -0.0208 0.3930 0.3930 0.5195 0.5195 0.8827 0.8827 1.0304 1.0304 1.6446 1.6446 1.8419 1.8419 2.0078 2.0078 2.0317 2.0317 2.2593 2.2593 2.2660 2.2660 2.3531 2.3531 2.4168 2.4168 2.5628 2.5628 2.6618 2.6618 2.6795 2.6795 2.8248 2.8248 2.8479 2.8479 2.9439 2.9439 3.0027 3.0027 3.0823 3.0823 3.1978 3.1978 3.3247 3.3247 3.4725 3.4725 3.5044 3.5044 3.5755 3.5755 3.7699 3.7699 3.8960 3.8960 3.9246 3.9246 5.9168 5.9168 6.0162 6.0162 6.2137 6.2137 6.3548 6.3548 6.7935 6.7935 7.0019 7.0019 7.4155 7.4155 7.5194 7.5194 7.9343 7.9343 8.0647 8.0647 8.3243 8.3243 8.4243 8.4243 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 0.4850 ( 67063 PWs) bands (ev): -41.2978 -41.2978 -41.2978 -41.2978 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -10.0015 -10.0015 -9.9278 -9.9278 -9.7811 -9.7811 -9.7665 -9.7665 -7.9749 -7.9749 -7.8892 -7.8892 -7.8689 -7.8689 -7.8089 -7.8089 -7.7223 -7.7223 -7.7053 -7.7053 -7.6486 -7.6486 -7.6411 -7.6411 -5.4378 -5.4378 -5.3338 -5.3338 -5.0569 -5.0569 -4.9646 -4.9646 -1.1179 -1.1179 -1.0465 -1.0465 -0.8790 -0.8790 -0.7764 -0.7764 -0.5995 -0.5995 -0.4830 -0.4830 -0.3482 -0.3482 -0.2676 -0.2676 0.3062 0.3062 0.5469 0.5469 0.7682 0.7682 0.8984 0.8984 1.8037 1.8037 1.8521 1.8521 2.0014 2.0014 2.1775 2.1775 2.2364 2.2364 2.3330 2.3330 2.3579 2.3579 2.4440 2.4440 2.5047 2.5047 2.6859 2.6859 2.7104 2.7104 2.8123 2.8123 2.9245 2.9245 2.9702 2.9702 3.0078 3.0078 3.1072 3.1072 3.1813 3.1813 3.2799 3.2799 3.2988 3.2988 3.4085 3.4085 3.5195 3.5195 3.5855 3.5855 3.6816 3.6816 3.7420 3.7420 5.8335 5.8335 6.0335 6.0335 6.3158 6.3158 6.5919 6.5919 6.9791 6.9791 7.0404 7.0404 7.5178 7.5178 7.6217 7.6217 8.0229 8.0229 8.0904 8.0904 8.2753 8.2753 8.3467 8.3467 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 0.5316-0.0250 ( 67046 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.9670 -9.9670 -9.8698 -9.8698 -9.6416 -9.6416 -9.5888 -9.5888 -7.9857 -7.9857 -7.9324 -7.9324 -7.8832 -7.8832 -7.8576 -7.8576 -7.8300 -7.8300 -7.8190 -7.8190 -7.7081 -7.7081 -7.6863 -7.6863 -5.8069 -5.8069 -5.6963 -5.6963 -5.2585 -5.2585 -5.2051 -5.2051 -0.9485 -0.9485 -0.8241 -0.8241 -0.5224 -0.5224 -0.3517 -0.3517 -0.2529 -0.2529 -0.1232 -0.1232 0.1477 0.1477 0.2851 0.2851 0.4949 0.4949 0.6130 0.6130 0.7646 0.7646 1.0368 1.0368 1.4536 1.4536 1.6355 1.6355 1.8043 1.8043 2.0532 2.0532 2.1504 2.1504 2.2030 2.2030 2.4106 2.4106 2.5453 2.5453 2.6206 2.6206 2.6996 2.6996 2.7728 2.7728 2.8113 2.8113 2.9723 2.9723 3.0740 3.0740 3.1572 3.1572 3.2395 3.2395 3.3357 3.3357 3.4735 3.4735 3.5245 3.5245 3.6086 3.6086 3.6855 3.6855 3.7374 3.7374 3.8500 3.8500 3.9086 3.9086 5.7739 5.7739 5.8973 5.8973 6.0716 6.0716 6.1986 6.1986 6.7629 6.7629 6.8538 6.8538 6.9606 6.9606 7.0443 7.0443 7.2559 7.2559 7.4475 7.4475 7.5771 7.5771 7.6752 7.6752 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 0.5316 0.4601 ( 67030 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.9119 -9.9119 -9.8388 -9.8388 -9.6748 -9.6748 -9.6569 -9.6569 -7.9641 -7.9641 -7.9466 -7.9466 -7.9072 -7.9072 -7.8405 -7.8405 -7.7983 -7.7983 -7.7748 -7.7748 -7.7600 -7.7600 -7.7349 -7.7349 -5.6809 -5.6809 -5.5801 -5.5801 -5.3773 -5.3773 -5.2957 -5.2957 -0.7758 -0.7758 -0.7012 -0.7012 -0.5290 -0.5290 -0.4657 -0.4657 -0.1435 -0.1435 -0.0815 -0.0815 0.0631 0.0631 0.1749 0.1749 0.5034 0.5034 0.5950 0.5950 0.7743 0.7743 0.9358 0.9358 1.5716 1.5716 1.7449 1.7449 1.8514 1.8514 1.9078 1.9078 2.0834 2.0834 2.1905 2.1905 2.3226 2.3226 2.4577 2.4577 2.5604 2.5604 2.6984 2.6984 2.7940 2.7940 2.8510 2.8510 2.9704 2.9704 3.0725 3.0725 3.1451 3.1451 3.2523 3.2523 3.3043 3.3043 3.3684 3.3684 3.4238 3.4238 3.4780 3.4780 3.5522 3.5522 3.6659 3.6659 3.8813 3.8813 3.9285 3.9285 5.7414 5.7414 5.9253 5.9253 6.1867 6.1867 6.3993 6.3993 6.7656 6.7656 6.8474 6.8474 7.0452 7.0452 7.1334 7.1334 7.2342 7.2342 7.3330 7.3330 7.6629 7.6629 7.8431 7.8431 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 0.5316-0.5100 ( 67061 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2976 -41.2976 -41.2976 -41.2976 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.8754 -9.8754 -9.8189 -9.8189 -9.7138 -9.7138 -9.6899 -9.6899 -7.9777 -7.9777 -7.9215 -7.9215 -7.8974 -7.8974 -7.8646 -7.8646 -7.8029 -7.8029 -7.7709 -7.7709 -7.7392 -7.7392 -7.7092 -7.7092 -5.7740 -5.7740 -5.6388 -5.6388 -5.3306 -5.3306 -5.2129 -5.2129 -0.8356 -0.8356 -0.6421 -0.6421 -0.5442 -0.5442 -0.4118 -0.4118 -0.1925 -0.1925 -0.1196 -0.1196 0.0469 0.0469 0.2241 0.2241 0.4366 0.4366 0.5697 0.5697 0.8566 0.8566 0.9814 0.9814 1.5983 1.5983 1.6573 1.6573 1.8855 1.8855 1.9967 1.9967 2.0953 2.0953 2.2113 2.2113 2.2801 2.2801 2.3727 2.3727 2.5373 2.5373 2.6674 2.6674 2.7601 2.7601 2.8298 2.8298 2.9877 2.9877 3.0784 3.0784 3.1818 3.1818 3.2409 3.2409 3.2747 3.2747 3.3634 3.3634 3.4463 3.4463 3.5312 3.5312 3.6041 3.6041 3.6971 3.6971 3.8685 3.8685 3.9278 3.9278 5.7293 5.7293 5.8697 5.8697 6.1338 6.1338 6.4372 6.4372 6.7650 6.7650 6.8355 6.8355 7.0388 7.0388 7.1271 7.1271 7.2835 7.2835 7.4664 7.4664 7.7081 7.7081 7.7551 7.7551 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 = 0.3333-1.0633 0.0500 ( 67072 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.8120 -9.8120 -9.7409 -9.7409 -9.5679 -9.5679 -9.5167 -9.5167 -8.0538 -8.0538 -8.0382 -8.0382 -7.9683 -7.9683 -7.9606 -7.9606 -7.8936 -7.8936 -7.8499 -7.8499 -7.7162 -7.7162 -7.6887 -7.6887 -6.1058 -6.1058 -5.9882 -5.9882 -5.4369 -5.4369 -5.3954 -5.3954 -0.6928 -0.6928 -0.6440 -0.6440 -0.3943 -0.3943 -0.3704 -0.3704 0.0576 0.0576 0.1693 0.1693 0.3802 0.3802 0.4757 0.4757 0.8534 0.8534 0.9071 0.9071 1.1472 1.1472 1.2544 1.2544 1.5521 1.5521 1.7721 1.7721 1.9093 1.9093 1.9817 1.9817 2.1114 2.1114 2.3145 2.3145 2.3902 2.3902 2.5524 2.5524 2.6576 2.6576 2.7653 2.7653 2.9786 2.9786 3.0678 3.0678 3.1473 3.1473 3.2178 3.2178 3.3565 3.3565 3.3926 3.3926 3.5272 3.5272 3.5835 3.5835 3.6470 3.6470 3.7039 3.7039 3.7885 3.7885 3.8620 3.8620 3.9316 3.9316 4.0107 4.0107 4.9720 4.9720 5.1345 5.1345 5.5876 5.5876 5.6568 5.6568 5.7783 5.7783 5.7933 5.7933 6.0283 6.0283 6.0774 6.0774 7.2369 7.2369 7.3577 7.3577 7.6111 7.6111 7.6783 7.6783 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 = 0.3333-1.0633 0.5350 ( 67042 PWs) bands (ev): -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2977 -41.2300 -41.2300 -41.2300 -41.2300 -41.2299 -41.2299 -41.2299 -41.2299 -9.7638 -9.7638 -9.7162 -9.7162 -9.5958 -9.5958 -9.5615 -9.5615 -8.0465 -8.0465 -8.0275 -8.0275 -7.9747 -7.9747 -7.9410 -7.9410 -7.8725 -7.8725 -7.8629 -7.8629 -7.7713 -7.7713 -7.7537 -7.7537 -5.9338 -5.9338 -5.8346 -5.8346 -5.5758 -5.5758 -5.5087 -5.5087 -0.6016 -0.6016 -0.5095 -0.5095 -0.4355 -0.4355 -0.3609 -0.3609 0.1511 0.1511 0.2868 0.2868 0.4470 0.4470 0.5285 0.5285 0.8311 0.8311 0.8762 0.8762 0.9882 0.9882 1.0698 1.0698 1.5596 1.5596 1.7671 1.7671 1.8180 1.8180 1.8982 1.8982 2.0497 2.0497 2.3270 2.3270 2.3863 2.3863 2.5554 2.5554 2.7559 2.7559 2.8227 2.8227 2.8657 2.8657 2.9264 2.9264 3.0114 3.0114 3.0911 3.0911 3.2174 3.2174 3.3241 3.3241 3.4520 3.4520 3.4784 3.4784 3.6420 3.6420 3.7306 3.7306 3.7930 3.7930 3.9218 3.9218 3.9652 3.9652 4.0359 4.0359 5.1032 5.1032 5.1924 5.1924 5.5088 5.5088 5.5621 5.5621 5.8770 5.8770 5.9181 5.9181 6.0999 6.0999 6.2602 6.2602 7.2600 7.2600 7.3310 7.3310 7.6625 7.6625 7.7552 7.7552 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 4.5628 ev ! total energy = -484.03470096 Ry Harris-Foulkes estimate = -484.03470096 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.66665368 Ry hartree contribution = 60.37642952 Ry xc contribution = -172.92134514 Ry ewald contribution = -322.82313166 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Li2TeSe3.save init_run : 26.06s CPU 19.39s WALL ( 1 calls) electrons : 605.56s CPU 443.08s WALL ( 1 calls) Called by init_run: wfcinit : 21.80s CPU 16.10s WALL ( 1 calls) potinit : 0.76s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 450.53s CPU 360.37s WALL ( 11 calls) sum_band : 145.27s CPU 76.48s WALL ( 11 calls) v_of_rho : 0.68s CPU 0.35s WALL ( 12 calls) v_h : 0.05s CPU 0.03s WALL ( 12 calls) v_xc : 0.63s CPU 0.32s WALL ( 12 calls) newd : 8.83s CPU 5.79s WALL ( 12 calls) mix_rho : 0.67s CPU 0.37s WALL ( 11 calls) Called by c_bands: init_us_2 : 5.30s CPU 2.76s WALL ( 322 calls) cegterg : 406.54s CPU 337.36s WALL ( 154 calls) Called by sum_band: sum_band:bec : 3.82s CPU 1.94s WALL ( 154 calls) addusdens : 7.76s CPU 5.27s WALL ( 11 calls) Called by *egterg: h_psi : 288.99s CPU 222.53s WALL ( 537 calls) s_psi : 28.96s CPU 28.80s WALL ( 537 calls) g_psi : 1.24s CPU 1.26s WALL ( 369 calls) cdiaghg : 15.44s CPU 15.65s WALL ( 523 calls) cegterg:over : 25.78s CPU 25.72s WALL ( 369 calls) cegterg:upda : 25.62s CPU 26.53s WALL ( 369 calls) cegterg:last : 8.94s CPU 8.94s WALL ( 154 calls) cdiaghg:chol : 0.89s CPU 1.01s WALL ( 523 calls) cdiaghg:inve : 0.76s CPU 0.72s WALL ( 523 calls) cdiaghg:para : 1.27s CPU 1.29s WALL ( 1046 calls) Called by h_psi: h_psi:vloc : 226.70s CPU 161.08s WALL ( 537 calls) h_psi:vnl : 58.57s CPU 58.58s WALL ( 537 calls) add_vuspsi : 27.92s CPU 28.00s WALL ( 537 calls) General routines calbec : 64.16s CPU 47.68s WALL ( 691 calls) fft : 1.50s CPU 0.80s WALL ( 224 calls) fftw : 292.90s CPU 189.69s WALL ( 284212 calls) Parallel routines fft_scatter : 77.57s CPU 60.69s WALL ( 284436 calls) PWSCF : 10m50.00s CPU 8m18.99s WALL This run was terminated on: 1:29:15 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=