Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:29:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 10 3200 3200 452 Max 39 39 11 3209 3209 461 Sum 2765 2765 753 230633 230633 32745 bravais-lattice index = 14 lattice parameter (alat) = 9.3734 a.u. unit-cell volume = 2385.2980 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.373419 celldm(2)= 1.235394 celldm(3)= 2.344462 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.235394 0.000000 ) a(3) = ( 0.000000 0.000000 2.344462 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.809459 -0.000000 ) b(3) = ( 0.000000 0.000000 0.426537 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1421790), wk = 0.0333333 k( 3) = ( 0.0000000 0.2023646 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2023646 0.1421790), wk = 0.0333333 k( 5) = ( 0.0000000 -0.4047293 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4047293 0.1421790), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1421790), wk = 0.0666667 k( 9) = ( 0.2000000 0.2023646 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2023646 0.1421790), wk = 0.0666667 k( 11) = ( 0.2000000 -0.4047293 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4047293 0.1421790), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1421790), wk = 0.0666667 k( 15) = ( 0.4000000 0.2023646 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2023646 0.1421790), wk = 0.0666667 k( 17) = ( 0.4000000 -0.4047293 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4047293 0.1421790), wk = 0.0666667 k( 19) = ( 0.0000000 0.2023646 -0.1421790), wk = 0.0333333 k( 20) = ( -0.2000000 0.2023646 -0.1421790), wk = 0.0666667 k( 21) = ( -0.4000000 0.2023646 -0.1421790), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 230633 G-vectors FFT dimensions: ( 54, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 840, 72) NL pseudopotentials 2.46 Mb ( 420, 384) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 3204) G-vector shells 0.01 Mb ( 1621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.69 Mb ( 840, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.84 Mb ( 384, 2, 72) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 59.84637, renormalised to 60.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 3.3 total cpu time spent up to now is 29.9 secs total energy = -272.31269684 Ry Harris-Foulkes estimate = -272.60114484 Ry estimated scf accuracy < 0.42162738 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 4.9 total cpu time spent up to now is 44.1 secs total energy = -272.41017720 Ry Harris-Foulkes estimate = -272.45321392 Ry estimated scf accuracy < 0.06781806 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 5.0 total cpu time spent up to now is 57.1 secs total energy = -272.42972911 Ry Harris-Foulkes estimate = -272.43418424 Ry estimated scf accuracy < 0.00941583 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 6.8 total cpu time spent up to now is 70.8 secs total energy = -272.43216230 Ry Harris-Foulkes estimate = -272.43224382 Ry estimated scf accuracy < 0.00049479 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.25E-07, avg # of iterations = 7.7 total cpu time spent up to now is 86.9 secs total energy = -272.43232130 Ry Harris-Foulkes estimate = -272.43230965 Ry estimated scf accuracy < 0.00002714 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 101.1 secs total energy = -272.43233357 Ry Harris-Foulkes estimate = -272.43233444 Ry estimated scf accuracy < 0.00000258 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 3.2 total cpu time spent up to now is 114.1 secs total energy = -272.43233468 Ry Harris-Foulkes estimate = -272.43233482 Ry estimated scf accuracy < 0.00000046 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 126.5 secs total energy = -272.43233486 Ry Harris-Foulkes estimate = -272.43233490 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 2.8 total cpu time spent up to now is 138.3 secs total energy = -272.43233491 Ry Harris-Foulkes estimate = -272.43233491 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 4.0 total cpu time spent up to now is 153.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28817 PWs) bands (ev): -15.4255 -15.4255 -15.3246 -15.3246 -15.3092 -15.3092 -15.2080 -15.2080 -6.0376 -6.0376 -5.9933 -5.9933 -4.3941 -4.3941 -4.3840 -4.3840 -4.0681 -4.0681 -3.9818 -3.9818 -3.8605 -3.8605 -3.8053 -3.8053 -3.1590 -3.1590 -2.7974 -2.7974 -2.7000 -2.7000 -2.5846 -2.5846 -2.5190 -2.5190 -2.4447 -2.4447 -2.4266 -2.4266 -2.2471 -2.2471 2.0883 2.0883 2.3229 2.3229 3.1774 3.1774 3.3933 3.3933 3.8250 3.8250 3.9917 3.9917 4.4088 4.4088 4.7040 4.7040 5.1650 5.1650 5.3422 5.3422 6.4850 6.4850 7.0331 7.0331 7.3747 7.3747 7.7876 7.7876 8.2144 8.2146 8.3673 8.3674 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 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 0.1422 ( 28876 PWs) bands (ev): -15.4111 -15.4111 -15.3716 -15.3716 -15.2620 -15.2620 -15.2225 -15.2225 -6.0257 -6.0257 -6.0036 -6.0036 -4.4177 -4.4177 -4.3951 -4.3951 -4.0225 -4.0225 -3.9659 -3.9659 -3.8748 -3.8748 -3.8379 -3.8379 -3.0492 -3.0492 -2.8675 -2.8675 -2.6767 -2.6767 -2.6233 -2.6233 -2.5439 -2.5439 -2.5091 -2.5091 -2.3279 -2.3279 -2.2644 -2.2644 2.1209 2.1209 2.2298 2.2298 3.2949 3.2949 3.3965 3.3965 3.8701 3.8701 3.9553 3.9553 4.4744 4.4744 4.6231 4.6231 5.1859 5.1859 5.2746 5.2746 6.4110 6.4110 6.6427 6.6427 7.6051 7.6051 8.0589 8.0589 8.3501 8.3501 8.4841 8.4841 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 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 0.2024-0.0000 ( 28795 PWs) bands (ev): -15.4057 -15.4057 -15.3231 -15.3231 -15.3096 -15.3096 -15.2273 -15.2273 -6.0698 -6.0698 -6.0308 -6.0308 -4.5252 -4.5252 -4.4071 -4.4071 -4.1026 -4.1026 -3.9928 -3.9928 -3.7800 -3.7800 -3.7233 -3.7233 -3.0075 -3.0075 -2.7535 -2.7535 -2.6574 -2.6574 -2.5798 -2.5798 -2.5332 -2.5332 -2.5133 -2.5133 -2.3499 -2.3499 -2.1976 -2.1976 1.9559 1.9559 2.2224 2.2224 3.0894 3.0894 3.1802 3.1802 3.6560 3.6560 3.7981 3.7981 4.5452 4.5452 4.7032 4.7032 5.1306 5.1306 5.2180 5.2180 6.3455 6.3455 6.8474 6.8474 7.8114 7.8114 8.1008 8.1008 8.3332 8.3332 8.9252 8.9253 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 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 0.2024 0.1422 ( 28831 PWs) bands (ev): -15.3937 -15.3937 -15.3614 -15.3614 -15.2714 -15.2714 -15.2392 -15.2392 -6.0584 -6.0584 -6.0388 -6.0388 -4.5243 -4.5243 -4.4737 -4.4737 -4.0277 -4.0277 -3.9822 -3.9822 -3.7797 -3.7797 -3.7481 -3.7481 -2.9301 -2.9301 -2.7981 -2.7981 -2.6563 -2.6563 -2.6388 -2.6388 -2.5091 -2.5091 -2.4711 -2.4711 -2.3468 -2.3468 -2.2497 -2.2497 2.0401 2.0401 2.1872 2.1872 3.0594 3.0594 3.1627 3.1627 3.6921 3.6921 3.7672 3.7672 4.5622 4.5622 4.6582 4.6582 5.1323 5.1323 5.1815 5.1815 6.4465 6.4465 6.7415 6.7415 7.8149 7.8149 8.1887 8.1887 8.5036 8.5036 8.7788 8.7788 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 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 = 0.0000-0.4047 0.0000 ( 28848 PWs) bands (ev): -15.3613 -15.3613 -15.3613 -15.3613 -15.2708 -15.2708 -15.2707 -15.2707 -6.0842 -6.0842 -6.0842 -6.0842 -4.5450 -4.5450 -4.5450 -4.5450 -4.0370 -4.0370 -4.0370 -4.0370 -3.6982 -3.6982 -3.6982 -3.6982 -2.8186 -2.8186 -2.8186 -2.8186 -2.5820 -2.5820 -2.5820 -2.5820 -2.5112 -2.5112 -2.5112 -2.5112 -2.2450 -2.2450 -2.2450 -2.2450 1.9782 1.9782 1.9782 1.9782 2.9998 2.9998 2.9998 2.9998 3.6008 3.6008 3.6008 3.6008 4.5769 4.5769 4.5769 4.5769 5.0807 5.0807 5.0807 5.0807 6.6279 6.6279 6.6279 6.6279 8.6178 8.6178 8.6178 8.6178 8.8838 8.8838 8.8838 8.8838 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 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 = 0.0000-0.4047 0.1422 ( 28812 PWs) bands (ev): -15.3613 -15.3613 -15.3613 -15.3613 -15.2708 -15.2708 -15.2708 -15.2708 -6.0810 -6.0810 -6.0810 -6.0810 -4.5828 -4.5828 -4.5828 -4.5828 -3.9797 -3.9797 -3.9797 -3.9797 -3.7159 -3.7159 -3.7159 -3.7159 -2.7685 -2.7685 -2.7685 -2.7685 -2.6420 -2.6420 -2.6420 -2.6420 -2.4778 -2.4778 -2.4778 -2.4778 -2.2810 -2.2810 -2.2810 -2.2810 2.0679 2.0679 2.0679 2.0679 2.8762 2.8762 2.8762 2.8762 3.5966 3.5966 3.5966 3.5966 4.6076 4.6076 4.6076 4.6076 5.0887 5.0887 5.0887 5.0887 6.6522 6.6522 6.6522 6.6522 8.6191 8.6191 8.6191 8.6191 8.7644 8.7644 8.7644 8.7644 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 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 = 0.2000-0.0000-0.0000 ( 28835 PWs) bands (ev): -15.4200 -15.4200 -15.3202 -15.3202 -15.3048 -15.3048 -15.2044 -15.2044 -6.0419 -6.0419 -6.0076 -6.0076 -4.3845 -4.3845 -4.3759 -4.3759 -4.1078 -4.1078 -3.9274 -3.9274 -3.8614 -3.8614 -3.7772 -3.7772 -3.1524 -3.1524 -2.8433 -2.8433 -2.7270 -2.7270 -2.5906 -2.5906 -2.5618 -2.5618 -2.5283 -2.5283 -2.3901 -2.3901 -2.2392 -2.2392 2.0216 2.0216 2.3101 2.3101 3.1691 3.1691 3.1891 3.1891 3.6201 3.6201 3.6733 3.6733 4.3045 4.3045 4.4728 4.4728 4.7765 4.7765 4.8972 4.8972 6.4516 6.4516 6.8958 6.8958 8.0382 8.0382 8.1461 8.1461 8.7633 8.7633 8.7868 8.7868 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 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 = 0.2000-0.0000 0.1422 ( 28833 PWs) bands (ev): -15.4057 -15.4057 -15.3668 -15.3668 -15.2581 -15.2581 -15.2189 -15.2189 -6.0329 -6.0329 -6.0156 -6.0156 -4.3971 -4.3971 -4.3845 -4.3845 -4.0639 -4.0639 -3.9810 -3.9810 -3.8383 -3.8383 -3.7836 -3.7836 -3.0622 -3.0622 -2.9113 -2.9113 -2.6945 -2.6945 -2.6064 -2.6064 -2.5838 -2.5838 -2.5592 -2.5592 -2.3497 -2.3497 -2.2565 -2.2565 2.0839 2.0839 2.2291 2.2291 3.1183 3.1183 3.2668 3.2668 3.5971 3.5971 3.7766 3.7766 4.2578 4.2578 4.4466 4.4466 4.7501 4.7501 4.9160 4.9160 6.4751 6.4751 6.7026 6.7026 8.2383 8.2383 8.5023 8.5023 8.7598 8.7599 8.8110 8.8111 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 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 = 0.2000 0.2024-0.0000 ( 28828 PWs) bands (ev): -15.4006 -15.4006 -15.3189 -15.3189 -15.3051 -15.3051 -15.2235 -15.2235 -6.0412 -6.0412 -6.0240 -6.0240 -4.4863 -4.4863 -4.3729 -4.3729 -4.1425 -4.1425 -3.9742 -3.9742 -3.8079 -3.8079 -3.7564 -3.7564 -3.0371 -3.0371 -2.8207 -2.8207 -2.7004 -2.7004 -2.6279 -2.6279 -2.5980 -2.5980 -2.5082 -2.5082 -2.3773 -2.3773 -2.2143 -2.2143 2.0222 2.0222 2.2535 2.2535 3.0758 3.0758 3.1115 3.1115 3.5769 3.5769 3.5886 3.5886 4.3821 4.3821 4.5399 4.5399 4.9449 4.9449 4.9877 4.9877 6.4846 6.4846 6.8293 6.8293 8.3639 8.3639 8.4284 8.4284 8.8459 8.8460 8.8945 8.8946 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 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 = 0.2000 0.2024 0.1422 ( 28823 PWs) bands (ev): -15.3888 -15.3888 -15.3567 -15.3567 -15.2674 -15.2674 -15.2353 -15.2353 -6.0358 -6.0358 -6.0271 -6.0271 -4.4789 -4.4789 -4.4287 -4.4287 -4.0753 -4.0753 -4.0004 -4.0004 -3.7966 -3.7966 -3.7656 -3.7656 -2.9733 -2.9733 -2.8535 -2.8535 -2.7119 -2.7119 -2.6519 -2.6519 -2.5922 -2.5922 -2.5099 -2.5099 -2.3418 -2.3418 -2.2505 -2.2505 2.0885 2.0885 2.2084 2.2084 3.0233 3.0233 3.1209 3.1209 3.5425 3.5425 3.6424 3.6424 4.3863 4.3863 4.5174 4.5174 4.9417 4.9417 5.0281 5.0281 6.5523 6.5523 6.7469 6.7469 8.3187 8.3187 8.5175 8.5175 8.7484 8.7484 9.0183 9.0184 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 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 = 0.2000-0.4047 0.0000 ( 28826 PWs) bands (ev): -15.3570 -15.3570 -15.3570 -15.3570 -15.2664 -15.2664 -15.2664 -15.2664 -6.0433 -6.0433 -6.0380 -6.0380 -4.5159 -4.5159 -4.4624 -4.4624 -4.0895 -4.0895 -4.0512 -4.0512 -3.7592 -3.7592 -3.7483 -3.7483 -2.9034 -2.9034 -2.8821 -2.8821 -2.6923 -2.6923 -2.6434 -2.6434 -2.5647 -2.5647 -2.5266 -2.5266 -2.2880 -2.2880 -2.2550 -2.2550 2.0971 2.0971 2.1116 2.1116 3.0481 3.0481 3.0663 3.0663 3.5098 3.5098 3.5355 3.5355 4.5141 4.5141 4.5784 4.5784 4.9267 4.9267 4.9735 4.9735 6.7147 6.7147 6.7351 6.7351 8.6544 8.6544 8.6554 8.6554 9.2674 9.2674 9.2881 9.2881 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 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 = 0.2000-0.4047 0.1422 ( 28816 PWs) bands (ev): -15.3569 -15.3569 -15.3569 -15.3569 -15.2665 -15.2665 -15.2665 -15.2665 -6.0401 -6.0401 -6.0374 -6.0374 -4.5239 -4.5239 -4.4994 -4.4994 -4.0547 -4.0547 -4.0378 -4.0378 -3.7603 -3.7603 -3.7554 -3.7554 -2.8646 -2.8646 -2.8461 -2.8461 -2.7254 -2.7254 -2.7208 -2.7208 -2.5010 -2.5010 -2.4978 -2.4978 -2.3117 -2.3117 -2.2917 -2.2917 2.1317 2.1317 2.1399 2.1399 2.9945 2.9945 3.0055 3.0055 3.4990 3.4990 3.5131 3.5131 4.5661 4.5661 4.5995 4.5995 4.9990 4.9990 5.0241 5.0241 6.6426 6.6426 6.6534 6.6534 8.7595 8.7595 8.7632 8.7632 9.0412 9.0413 9.0442 9.0443 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 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 = 0.4000-0.0000-0.0000 ( 28852 PWs) bands (ev): -15.4111 -15.4111 -15.3130 -15.3130 -15.2978 -15.2978 -15.1986 -15.1986 -6.1183 -6.1183 -5.9604 -5.9604 -4.3861 -4.3861 -4.3699 -4.3699 -4.1480 -4.1480 -3.8506 -3.8506 -3.8434 -3.8434 -3.7335 -3.7335 -3.1266 -3.1266 -2.8572 -2.8572 -2.7979 -2.7979 -2.6649 -2.6649 -2.6616 -2.6616 -2.5248 -2.5248 -2.4192 -2.4192 -2.2223 -2.2223 1.9582 1.9582 2.2680 2.2680 2.6757 2.6757 3.0000 3.0000 3.3695 3.3695 3.6043 3.6043 3.9751 3.9751 4.0959 4.0959 4.4691 4.4691 4.5304 4.5304 6.4953 6.4953 6.6926 6.6926 8.7146 8.7146 8.9370 8.9370 9.4272 9.4272 9.6038 9.6038 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 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 = 0.4000-0.0000 0.1422 ( 28814 PWs) bands (ev): -15.3971 -15.3971 -15.3588 -15.3588 -15.2517 -15.2517 -15.2129 -15.2129 -6.0827 -6.0827 -6.0042 -6.0042 -4.3681 -4.3681 -4.3452 -4.3452 -4.1325 -4.1325 -3.9768 -3.9768 -3.7807 -3.7807 -3.7114 -3.7114 -3.0847 -3.0847 -2.9694 -2.9694 -2.7530 -2.7530 -2.7139 -2.7139 -2.5863 -2.5863 -2.5278 -2.5278 -2.3832 -2.3832 -2.2742 -2.2742 2.0528 2.0528 2.2095 2.2095 2.7668 2.7668 2.9523 2.9523 3.3915 3.3915 3.5523 3.5523 3.9828 3.9828 4.0914 4.0914 4.3641 4.3641 4.4654 4.4654 6.6542 6.6542 6.7458 6.7458 8.6998 8.6998 8.7929 8.7929 9.4586 9.4586 9.6099 9.6100 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 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 = 0.4000 0.2024-0.0000 ( 28820 PWs) bands (ev): -15.3924 -15.3924 -15.3121 -15.3121 -15.2980 -15.2980 -15.2172 -15.2172 -6.0622 -6.0622 -5.9470 -5.9470 -4.3931 -4.3931 -4.3268 -4.3268 -4.2032 -4.2032 -3.9974 -3.9974 -3.8275 -3.8275 -3.7788 -3.7788 -3.0913 -3.0913 -2.9337 -2.9337 -2.8282 -2.8282 -2.7510 -2.7510 -2.5898 -2.5898 -2.4924 -2.4924 -2.4130 -2.4130 -2.2636 -2.2636 2.0588 2.0588 2.3000 2.3000 2.8683 2.8683 3.0578 3.0578 3.4287 3.4287 3.5228 3.5228 4.1630 4.1630 4.3263 4.3263 4.6750 4.6750 4.7748 4.7748 6.6232 6.6232 6.7547 6.7547 8.3913 8.3913 8.7984 8.7984 9.2281 9.2281 9.3998 9.3999 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 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 = 0.4000 0.2024 0.1422 ( 28816 PWs) bands (ev): -15.3808 -15.3808 -15.3492 -15.3492 -15.2608 -15.2608 -15.2289 -15.2289 -6.0353 -6.0353 -5.9778 -5.9778 -4.3746 -4.3746 -4.3355 -4.3355 -4.1727 -4.1727 -4.0599 -4.0599 -3.8115 -3.8115 -3.7646 -3.7646 -3.0641 -3.0641 -2.9688 -2.9688 -2.8050 -2.8050 -2.6927 -2.6927 -2.6756 -2.6756 -2.5449 -2.5449 -2.3467 -2.3467 -2.2737 -2.2737 2.1255 2.1255 2.2468 2.2468 2.9172 2.9172 3.0352 3.0352 3.4325 3.4325 3.5188 3.5188 4.1671 4.1671 4.2782 4.2782 4.6409 4.6409 4.7664 4.7664 6.6066 6.6066 6.8038 6.8038 8.5861 8.5861 8.8776 8.8776 9.2284 9.2285 9.3461 9.3462 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 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 = 0.4000-0.4047 0.0000 ( 28764 PWs) bands (ev): -15.3499 -15.3499 -15.3499 -15.3499 -15.2595 -15.2595 -15.2594 -15.2594 -5.9697 -5.9697 -5.9659 -5.9659 -4.3992 -4.3992 -4.3228 -4.3228 -4.1900 -4.1900 -4.1259 -4.1259 -3.8419 -3.8419 -3.8299 -3.8299 -3.0697 -3.0697 -3.0633 -3.0633 -2.7548 -2.7548 -2.7231 -2.7231 -2.6310 -2.6310 -2.6084 -2.6084 -2.3157 -2.3157 -2.2965 -2.2965 2.2338 2.2338 2.2402 2.2402 3.1043 3.1043 3.1106 3.1106 3.4733 3.4733 3.4882 3.4882 4.4535 4.4535 4.4865 4.4865 4.9218 4.9218 4.9391 4.9391 6.8925 6.8925 6.9029 6.9029 8.3065 8.3065 8.3076 8.3076 8.9577 8.9577 8.9758 8.9759 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 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 = 0.4000-0.4047 0.1422 ( 28776 PWs) bands (ev): -15.3499 -15.3499 -15.3499 -15.3499 -15.2595 -15.2595 -15.2595 -15.2595 -5.9681 -5.9681 -5.9662 -5.9662 -4.3751 -4.3751 -4.3303 -4.3303 -4.2034 -4.2034 -4.1642 -4.1642 -3.8273 -3.8273 -3.8224 -3.8224 -3.0108 -3.0108 -3.0015 -3.0015 -2.8438 -2.8438 -2.8429 -2.8429 -2.5422 -2.5422 -2.5387 -2.5387 -2.3433 -2.3433 -2.3301 -2.3301 2.2327 2.2327 2.2358 2.2358 3.1145 3.1145 3.1185 3.1185 3.4736 3.4736 3.4829 3.4829 4.4393 4.4393 4.4556 4.4556 5.0141 5.0141 5.0214 5.0214 6.6581 6.6581 6.6611 6.6611 8.5539 8.5539 8.5577 8.5577 9.0357 9.0357 9.0390 9.0390 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 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 0.2024-0.1422 ( 28831 PWs) bands (ev): -15.3937 -15.3937 -15.3614 -15.3614 -15.2714 -15.2714 -15.2392 -15.2392 -6.0584 -6.0584 -6.0388 -6.0388 -4.5243 -4.5243 -4.4737 -4.4737 -4.0277 -4.0277 -3.9822 -3.9822 -3.7797 -3.7797 -3.7481 -3.7481 -2.9301 -2.9301 -2.7981 -2.7981 -2.6563 -2.6563 -2.6388 -2.6388 -2.5091 -2.5091 -2.4711 -2.4711 -2.3468 -2.3468 -2.2497 -2.2497 2.0401 2.0401 2.1872 2.1872 3.0594 3.0594 3.1627 3.1627 3.6921 3.6921 3.7672 3.7672 4.5622 4.5622 4.6582 4.6582 5.1323 5.1323 5.1815 5.1815 6.4465 6.4465 6.7415 6.7415 7.8149 7.8149 8.1887 8.1887 8.5036 8.5036 8.7789 8.7789 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 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 =-0.2000 0.2024-0.1422 ( 28823 PWs) bands (ev): -15.3888 -15.3888 -15.3567 -15.3567 -15.2674 -15.2674 -15.2353 -15.2353 -6.0358 -6.0358 -6.0271 -6.0271 -4.4789 -4.4789 -4.4287 -4.4287 -4.0753 -4.0753 -4.0004 -4.0004 -3.7965 -3.7965 -3.7656 -3.7656 -2.9733 -2.9733 -2.8535 -2.8535 -2.7119 -2.7119 -2.6519 -2.6519 -2.5922 -2.5922 -2.5099 -2.5099 -2.3418 -2.3418 -2.2505 -2.2505 2.0885 2.0885 2.2084 2.2084 3.0233 3.0233 3.1209 3.1209 3.5425 3.5425 3.6424 3.6424 4.3863 4.3863 4.5174 4.5174 4.9417 4.9417 5.0281 5.0281 6.5523 6.5523 6.7469 6.7469 8.3187 8.3187 8.5175 8.5175 8.7484 8.7484 9.0183 9.0183 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 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 =-0.4000 0.2024-0.1422 ( 28816 PWs) bands (ev): -15.3808 -15.3808 -15.3492 -15.3492 -15.2608 -15.2608 -15.2289 -15.2289 -6.0353 -6.0353 -5.9778 -5.9778 -4.3746 -4.3746 -4.3355 -4.3355 -4.1727 -4.1727 -4.0599 -4.0599 -3.8115 -3.8115 -3.7646 -3.7646 -3.0641 -3.0641 -2.9688 -2.9688 -2.8050 -2.8050 -2.6927 -2.6927 -2.6756 -2.6756 -2.5449 -2.5449 -2.3467 -2.3467 -2.2737 -2.2737 2.1255 2.1255 2.2468 2.2468 2.9172 2.9172 3.0352 3.0352 3.4325 3.4325 3.5188 3.5188 4.1671 4.1671 4.2782 4.2782 4.6410 4.6410 4.7664 4.7664 6.6066 6.6066 6.8038 6.8038 8.5861 8.5861 8.8776 8.8776 9.2284 9.2284 9.3461 9.3461 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 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 5.7169 ev ! total energy = -272.43233491 Ry Harris-Foulkes estimate = -272.43233491 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -11.04421730 Ry hartree contribution = 26.93734260 Ry xc contribution = -91.74128891 Ry ewald contribution = -196.58417130 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsTe.save init_run : 3.57s CPU 3.70s WALL ( 1 calls) electrons : 146.80s CPU 147.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 127.60s CPU 128.59s WALL ( 11 calls) sum_band : 14.40s CPU 14.53s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.08s WALL ( 11 calls) newd : 5.06s CPU 5.09s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.79s WALL ( 483 calls) cegterg : 111.96s CPU 112.86s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.16s WALL ( 231 calls) addusdens : 0.52s CPU 0.52s WALL ( 11 calls) Called by *egterg: h_psi : 74.37s CPU 75.23s WALL ( 1325 calls) s_psi : 7.42s CPU 7.48s WALL ( 1325 calls) g_psi : 0.17s CPU 0.17s WALL ( 1073 calls) cdiaghg : 18.65s CPU 18.72s WALL ( 1283 calls) cegterg:over : 4.81s CPU 4.76s WALL ( 1073 calls) cegterg:upda : 4.87s CPU 4.88s WALL ( 1073 calls) cegterg:last : 1.23s CPU 1.25s WALL ( 231 calls) cdiaghg:chol : 0.80s CPU 0.85s WALL ( 1283 calls) cdiaghg:inve : 0.54s CPU 0.56s WALL ( 1283 calls) cdiaghg:para : 1.05s CPU 1.07s WALL ( 2566 calls) Called by h_psi: h_psi:vloc : 58.10s CPU 58.89s WALL ( 1325 calls) h_psi:vnl : 16.08s CPU 16.12s WALL ( 1325 calls) add_vuspsi : 9.12s CPU 9.15s WALL ( 1325 calls) General routines calbec : 9.23s CPU 9.17s WALL ( 1556 calls) fft : 0.14s CPU 0.14s WALL ( 211 calls) fftw : 65.10s CPU 65.99s WALL ( 232596 calls) Parallel routines fft_scatter : 33.31s CPU 34.12s WALL ( 232807 calls) PWSCF : 2m38.22s CPU 2m42.49s WALL This run was terminated on: 15:32: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=