Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:47:35 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 67 67 18 5563 5563 772 Max 68 68 19 5572 5572 777 Sum 4857 4857 1315 400871 400871 55743 bravais-lattice index = 14 lattice parameter (alat) = 11.0946 a.u. unit-cell volume = 4148.1121 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.094581 celldm(2)= 1.551524 celldm(3)= 1.957758 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 1.551524 0.000000 ) a(3) = ( 0.000000 0.000000 1.957758 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.644527 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510788 ) 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 ( 2 have fractional translation) (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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1702627), wk = 0.0555556 k( 3) = ( 0.0000000 0.2148425 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2148425 0.1702627), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1702627), wk = 0.1111111 k( 7) = ( 0.2500000 0.2148425 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2148425 0.1702627), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1702627), wk = 0.0555556 k( 11) = ( -0.5000000 0.2148425 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2148425 0.1702627), wk = 0.0555556 k( 13) = ( 0.0000000 0.2148425 -0.1702627), wk = 0.0555556 k( 14) = ( -0.2500000 0.2148425 -0.1702627), wk = 0.1111111 k( 15) = ( 0.5000000 0.2148425 -0.1702627), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 400871 G-vectors FFT dimensions: ( 64, 100, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.51 Mb ( 1416, 116) NL pseudopotentials 6.83 Mb ( 708, 632) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5572) G-vector shells 0.02 Mb ( 2820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.03 Mb ( 1416, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 2.24 Mb ( 632, 2, 116) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 95.69362, renormalised to 96.00000 Starting wfc are 112 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.3 secs per-process dynamical memory: 110.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 37.6 secs total energy = -430.05322834 Ry Harris-Foulkes estimate = -430.98105692 Ry estimated scf accuracy < 1.25157654 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.9 total cpu time spent up to now is 66.7 secs total energy = -430.38768902 Ry Harris-Foulkes estimate = -430.72471239 Ry estimated scf accuracy < 0.60364014 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 88.8 secs total energy = -430.54028956 Ry Harris-Foulkes estimate = -430.54232205 Ry estimated scf accuracy < 0.01224913 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 12.2 total cpu time spent up to now is 133.3 secs total energy = -430.54729383 Ry Harris-Foulkes estimate = -430.54769039 Ry estimated scf accuracy < 0.00144875 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 5.4 total cpu time spent up to now is 161.8 secs total energy = -430.54759356 Ry Harris-Foulkes estimate = -430.54768511 Ry estimated scf accuracy < 0.00025183 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 188.1 secs total energy = -430.54766383 Ry Harris-Foulkes estimate = -430.54767141 Ry estimated scf accuracy < 0.00002788 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.6 total cpu time spent up to now is 212.0 secs total energy = -430.54766995 Ry Harris-Foulkes estimate = -430.54767048 Ry estimated scf accuracy < 0.00000241 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.8 total cpu time spent up to now is 242.6 secs total energy = -430.54767115 Ry Harris-Foulkes estimate = -430.54767111 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 270.0 secs total energy = -430.54767127 Ry Harris-Foulkes estimate = -430.54767128 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 3.6 total cpu time spent up to now is 299.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 50099 PWs) bands (ev): -16.2195 -16.2195 -16.2005 -16.2005 -16.1917 -16.1917 -16.1834 -16.1834 -15.9214 -15.9214 -15.9097 -15.9097 -15.8666 -15.8666 -15.8644 -15.8644 -5.1979 -5.1979 -5.1840 -5.1840 -5.1626 -5.1626 -5.0283 -5.0283 -4.9723 -4.9723 -4.9437 -4.9437 -4.8135 -4.8135 -4.6387 -4.6387 -4.4386 -4.4386 -4.4373 -4.4373 -4.3358 -4.3358 -4.2158 -4.2158 -3.7759 -3.7759 -3.6360 -3.6360 -3.6018 -3.6018 -3.5424 -3.5424 -3.5039 -3.5039 -3.4735 -3.4735 -3.4324 -3.4324 -3.4039 -3.4039 -3.3734 -3.3734 -3.3488 -3.3488 -3.2084 -3.2084 -3.1099 -3.1099 -3.0883 -3.0883 -3.0578 -3.0578 -3.0259 -3.0259 -2.9000 -2.9000 3.2899 3.2899 3.3809 3.3809 3.4887 3.4887 3.5941 3.5941 3.7638 3.7638 3.8454 3.8454 3.9643 3.9643 3.9913 3.9913 4.0875 4.0875 4.1702 4.1702 4.2364 4.2364 4.4082 4.4082 6.2840 6.2840 6.7293 6.7293 7.3398 7.3398 7.3517 7.3517 7.4121 7.4121 7.4681 7.4681 7.7494 7.7494 7.8187 7.8188 7.9118 7.9119 8.0479 8.0479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1703 ( 50106 PWs) bands (ev): -16.2154 -16.2154 -16.2064 -16.2064 -16.1885 -16.1885 -16.1848 -16.1848 -15.9184 -15.9184 -15.9126 -15.9126 -15.8660 -15.8660 -15.8649 -15.8649 -5.2241 -5.2241 -5.1996 -5.1996 -5.0851 -5.0851 -5.0358 -5.0358 -4.9489 -4.9489 -4.9125 -4.9125 -4.8400 -4.8400 -4.7513 -4.7513 -4.4492 -4.4492 -4.3956 -4.3956 -4.3010 -4.3010 -4.2377 -4.2377 -3.7550 -3.7550 -3.6940 -3.6940 -3.5582 -3.5582 -3.5327 -3.5327 -3.5136 -3.5136 -3.5005 -3.5005 -3.4450 -3.4450 -3.4294 -3.4294 -3.3153 -3.3153 -3.2877 -3.2877 -3.2365 -3.2365 -3.1625 -3.1625 -3.0688 -3.0688 -3.0559 -3.0559 -2.9879 -2.9879 -2.9218 -2.9218 3.3149 3.3149 3.3763 3.3763 3.4682 3.4682 3.5442 3.5442 3.8176 3.8176 3.8721 3.8721 3.9417 3.9417 3.9690 3.9690 4.0786 4.0786 4.1169 4.1169 4.2745 4.2745 4.3482 4.3482 6.6989 6.6989 6.9400 6.9400 7.3025 7.3025 7.3159 7.3159 7.4503 7.4503 7.4670 7.4670 7.5475 7.5475 7.6329 7.6329 7.6453 7.6453 7.8143 7.8143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2148-0.0000 ( 50139 PWs) bands (ev): -16.2123 -16.2123 -16.1983 -16.1983 -16.1963 -16.1963 -16.1877 -16.1877 -15.9212 -15.9212 -15.9154 -15.9154 -15.8636 -15.8636 -15.8624 -15.8624 -5.1880 -5.1880 -5.1848 -5.1848 -5.1002 -5.1002 -5.0303 -5.0303 -4.9803 -4.9803 -4.9645 -4.9645 -4.8381 -4.8381 -4.7516 -4.7516 -4.4327 -4.4327 -4.3781 -4.3781 -4.2816 -4.2816 -4.2192 -4.2192 -3.7300 -3.7300 -3.6386 -3.6386 -3.6212 -3.6212 -3.5829 -3.5829 -3.5557 -3.5557 -3.5207 -3.5207 -3.5013 -3.5013 -3.4567 -3.4567 -3.3067 -3.3067 -3.2353 -3.2353 -3.1967 -3.1967 -3.1266 -3.1266 -3.0708 -3.0708 -3.0381 -3.0381 -2.9774 -2.9774 -2.9162 -2.9162 3.3043 3.3043 3.3502 3.3502 3.4189 3.4189 3.4355 3.4355 3.8189 3.8189 3.8614 3.8614 3.9490 3.9490 3.9768 3.9768 4.0402 4.0402 4.0780 4.0780 4.2136 4.2136 4.3318 4.3318 6.7481 6.7481 7.1108 7.1108 7.2833 7.2833 7.4326 7.4326 7.5161 7.5161 7.6820 7.6820 7.7067 7.7067 7.9069 7.9069 8.0095 8.0096 8.1314 8.1317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2148 0.1703 ( 50111 PWs) bands (ev): -16.2092 -16.2092 -16.2027 -16.2027 -16.1934 -16.1934 -16.1895 -16.1895 -15.9196 -15.9196 -15.9168 -15.9168 -15.8633 -15.8633 -15.8628 -15.8628 -5.1863 -5.1863 -5.1505 -5.1505 -5.0969 -5.0969 -5.0468 -5.0468 -4.9567 -4.9567 -4.9369 -4.9369 -4.8741 -4.8741 -4.8315 -4.8315 -4.4043 -4.4043 -4.3673 -4.3673 -4.2748 -4.2748 -4.2382 -4.2382 -3.7150 -3.7150 -3.6760 -3.6760 -3.6100 -3.6100 -3.5975 -3.5975 -3.5329 -3.5329 -3.5138 -3.5138 -3.4913 -3.4913 -3.4703 -3.4703 -3.2750 -3.2750 -3.2355 -3.2355 -3.1793 -3.1793 -3.1238 -3.1238 -3.0832 -3.0832 -3.0590 -3.0590 -2.9616 -2.9616 -2.9319 -2.9319 3.3093 3.3093 3.3421 3.3421 3.3901 3.3901 3.4239 3.4239 3.8290 3.8290 3.8579 3.8579 3.9276 3.9276 3.9746 3.9746 4.0707 4.0707 4.0897 4.0897 4.2284 4.2284 4.3014 4.3014 7.0016 7.0016 7.1843 7.1843 7.3600 7.3600 7.4240 7.4240 7.5375 7.5375 7.6488 7.6488 7.7260 7.7260 7.7631 7.7631 7.8969 7.8969 7.9682 7.9682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 50130 PWs) bands (ev): -16.2128 -16.2128 -16.1995 -16.1995 -16.1897 -16.1897 -16.1839 -16.1839 -15.9124 -15.9124 -15.9057 -15.9057 -15.8736 -15.8736 -15.8734 -15.8734 -5.2344 -5.2344 -5.1921 -5.1921 -5.1310 -5.1310 -5.0524 -5.0524 -5.0087 -5.0087 -4.9092 -4.9092 -4.8352 -4.8352 -4.7925 -4.7925 -4.5738 -4.5738 -4.3686 -4.3686 -4.3211 -4.3211 -4.1730 -4.1730 -3.7458 -3.7458 -3.6739 -3.6739 -3.6060 -3.6060 -3.5782 -3.5782 -3.5165 -3.5165 -3.5000 -3.5000 -3.4731 -3.4731 -3.3687 -3.3687 -3.3068 -3.3068 -3.2341 -3.2341 -3.2059 -3.2059 -3.1456 -3.1456 -3.0931 -3.0931 -3.0139 -3.0139 -3.0014 -3.0014 -2.9064 -2.9064 3.3535 3.3535 3.4040 3.4040 3.4918 3.4918 3.6022 3.6022 3.8713 3.8713 3.9278 3.9278 4.0193 4.0193 4.0363 4.0363 4.1233 4.1233 4.1819 4.1819 4.2105 4.2105 4.2717 4.2717 6.9255 6.9255 7.0290 7.0290 7.2552 7.2552 7.4296 7.4296 7.4492 7.4492 7.5896 7.5896 7.6218 7.6218 7.7416 7.7416 7.7633 7.7633 8.0012 8.0012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1703 ( 50120 PWs) bands (ev): -16.2099 -16.2099 -16.2035 -16.2035 -16.1877 -16.1877 -16.1850 -16.1850 -15.9107 -15.9107 -15.9073 -15.9073 -15.8736 -15.8736 -15.8734 -15.8734 -5.2286 -5.2286 -5.2014 -5.2014 -5.0902 -5.0902 -5.0469 -5.0469 -4.9961 -4.9961 -4.9432 -4.9432 -4.8855 -4.8855 -4.7833 -4.7833 -4.5425 -4.5425 -4.3813 -4.3813 -4.3172 -4.3172 -4.1846 -4.1846 -3.7610 -3.7610 -3.6919 -3.6919 -3.5980 -3.5980 -3.5419 -3.5419 -3.5310 -3.5310 -3.5012 -3.5012 -3.4649 -3.4649 -3.3658 -3.3658 -3.3432 -3.3432 -3.2265 -3.2265 -3.1908 -3.1908 -3.1665 -3.1665 -3.0492 -3.0492 -3.0047 -3.0047 -2.9862 -2.9862 -2.9322 -2.9322 3.3645 3.3645 3.3874 3.3874 3.5028 3.5028 3.5653 3.5653 3.8884 3.8884 3.9433 3.9433 4.0249 4.0249 4.0513 4.0513 4.1056 4.1056 4.1418 4.1418 4.2080 4.2080 4.2528 4.2528 7.0500 7.0500 7.2201 7.2201 7.2743 7.2743 7.3941 7.3941 7.4287 7.4287 7.5769 7.5769 7.6263 7.6263 7.6600 7.6600 7.7348 7.7348 7.8393 7.8393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2148-0.0000 ( 50110 PWs) bands (ev): -16.2069 -16.2069 -16.1956 -16.1956 -16.1954 -16.1954 -16.1878 -16.1878 -15.9126 -15.9126 -15.9093 -15.9093 -15.8718 -15.8718 -15.8716 -15.8716 -5.2304 -5.2304 -5.1907 -5.1907 -5.1186 -5.1186 -5.0492 -5.0492 -5.0074 -5.0074 -4.9225 -4.9225 -4.8853 -4.8853 -4.8536 -4.8536 -4.4891 -4.4891 -4.3347 -4.3347 -4.3151 -4.3151 -4.1615 -4.1615 -3.7242 -3.7242 -3.6544 -3.6544 -3.6371 -3.6371 -3.5736 -3.5736 -3.5432 -3.5432 -3.5117 -3.5117 -3.4618 -3.4618 -3.4197 -3.4197 -3.2592 -3.2592 -3.2316 -3.2316 -3.1939 -3.1939 -3.1427 -3.1427 -3.0804 -3.0804 -3.0343 -3.0343 -3.0000 -3.0000 -2.9254 -2.9254 3.3121 3.3121 3.3707 3.3707 3.3979 3.3979 3.5848 3.5848 3.8743 3.8743 3.9098 3.9098 3.9440 3.9440 4.0343 4.0343 4.1246 4.1246 4.1765 4.1765 4.2396 4.2396 4.2693 4.2693 7.0632 7.0632 7.2669 7.2669 7.2808 7.2808 7.3545 7.3545 7.5347 7.5347 7.6787 7.6787 7.8106 7.8106 7.8477 7.8477 7.9122 7.9122 8.0171 8.0171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2148 0.1703 ( 50112 PWs) bands (ev): -16.2047 -16.2047 -16.1998 -16.1998 -16.1922 -16.1922 -16.1891 -16.1891 -15.9117 -15.9117 -15.9101 -15.9101 -15.8718 -15.8718 -15.8717 -15.8717 -5.2072 -5.2072 -5.1707 -5.1707 -5.1151 -5.1151 -5.0628 -5.0628 -4.9988 -4.9988 -4.9628 -4.9628 -4.9041 -4.9041 -4.8600 -4.8600 -4.4540 -4.4540 -4.3587 -4.3587 -4.2860 -4.2860 -4.1903 -4.1903 -3.7333 -3.7333 -3.6851 -3.6851 -3.6054 -3.6054 -3.5693 -3.5693 -3.5375 -3.5375 -3.5178 -3.5178 -3.4543 -3.4543 -3.4241 -3.4241 -3.2519 -3.2519 -3.2185 -3.2185 -3.1836 -3.1836 -3.1549 -3.1549 -3.0730 -3.0730 -3.0496 -3.0496 -2.9766 -2.9766 -2.9418 -2.9418 3.3434 3.3434 3.3872 3.3872 3.4127 3.4127 3.5125 3.5125 3.8754 3.8754 3.9046 3.9046 3.9637 3.9637 4.0176 4.0176 4.1156 4.1156 4.1473 4.1473 4.2431 4.2431 4.2640 4.2640 7.1603 7.1603 7.3103 7.3103 7.3526 7.3526 7.3857 7.3857 7.5032 7.5032 7.6161 7.6161 7.6864 7.6864 7.7501 7.7501 7.9445 7.9445 8.1111 8.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 50104 PWs) bands (ev): -16.2023 -16.2023 -16.2023 -16.2023 -16.1861 -16.1861 -16.1861 -16.1861 -15.8921 -15.8921 -15.8921 -15.8921 -15.8919 -15.8919 -15.8919 -15.8919 -5.1905 -5.1905 -5.1905 -5.1905 -5.1443 -5.1443 -5.1443 -5.1443 -4.9977 -4.9977 -4.9977 -4.9977 -4.8600 -4.8600 -4.8600 -4.8600 -4.4926 -4.4926 -4.4926 -4.4926 -4.2087 -4.2087 -4.2087 -4.2087 -3.7177 -3.7177 -3.7177 -3.7177 -3.6309 -3.6309 -3.6309 -3.6309 -3.5231 -3.5231 -3.5231 -3.5231 -3.4170 -3.4170 -3.4170 -3.4170 -3.1862 -3.1862 -3.1862 -3.1862 -3.1606 -3.1606 -3.1606 -3.1606 -3.0544 -3.0544 -3.0544 -3.0544 -2.9541 -2.9541 -2.9541 -2.9541 3.3739 3.3739 3.3739 3.3739 3.6003 3.6003 3.6003 3.6003 3.8949 3.8949 3.8949 3.8949 4.0439 4.0439 4.0439 4.0439 4.2384 4.2384 4.2384 4.2384 4.3148 4.3148 4.3148 4.3148 7.1445 7.1445 7.1445 7.1445 7.2921 7.2921 7.2921 7.2921 7.6269 7.6269 7.6269 7.6269 7.6520 7.6520 7.6520 7.6520 8.1837 8.1837 8.1837 8.1837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1703 ( 50144 PWs) bands (ev): -16.2022 -16.2022 -16.2022 -16.2022 -16.1861 -16.1861 -16.1861 -16.1861 -15.8930 -15.8930 -15.8930 -15.8930 -15.8911 -15.8911 -15.8910 -15.8910 -5.2090 -5.2090 -5.1992 -5.1992 -5.1229 -5.1229 -5.0991 -5.0991 -5.0005 -5.0005 -4.9783 -4.9783 -4.9248 -4.9248 -4.8768 -4.8768 -4.4502 -4.4502 -4.4437 -4.4437 -4.2477 -4.2477 -4.2446 -4.2446 -3.7744 -3.7744 -3.7588 -3.7588 -3.6084 -3.6084 -3.5952 -3.5952 -3.4915 -3.4915 -3.4852 -3.4852 -3.4552 -3.4552 -3.4090 -3.4090 -3.2014 -3.2014 -3.1927 -3.1927 -3.1597 -3.1597 -3.1552 -3.1552 -3.0532 -3.0532 -3.0227 -3.0227 -2.9659 -2.9659 -2.9439 -2.9439 3.3706 3.3706 3.3721 3.3721 3.5739 3.5739 3.5994 3.5994 3.8923 3.8923 3.8975 3.8975 4.0461 4.0461 4.1519 4.1519 4.2027 4.2027 4.2289 4.2289 4.2451 4.2451 4.2925 4.2925 7.1331 7.1331 7.1366 7.1366 7.2508 7.2508 7.2548 7.2548 7.7766 7.7766 7.7838 7.7838 7.8408 7.8408 7.8624 7.8624 8.0541 8.0541 8.0692 8.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2148 0.0000 ( 50112 PWs) bands (ev): -16.1982 -16.1982 -16.1982 -16.1982 -16.1902 -16.1902 -16.1902 -16.1902 -15.8921 -15.8921 -15.8921 -15.8921 -15.8920 -15.8920 -15.8920 -15.8920 -5.1973 -5.1973 -5.1973 -5.1973 -5.1714 -5.1714 -5.1714 -5.1714 -4.9891 -4.9891 -4.9891 -4.9891 -4.8744 -4.8744 -4.8743 -4.8743 -4.4378 -4.4378 -4.4378 -4.4378 -4.2040 -4.2040 -4.2040 -4.2040 -3.6859 -3.6859 -3.6858 -3.6858 -3.6105 -3.6105 -3.6105 -3.6105 -3.5029 -3.5029 -3.5029 -3.5029 -3.4338 -3.4338 -3.4338 -3.4338 -3.2575 -3.2575 -3.2575 -3.2575 -3.1777 -3.1777 -3.1777 -3.1777 -3.0265 -3.0265 -3.0264 -3.0264 -2.9714 -2.9714 -2.9714 -2.9714 3.3652 3.3652 3.3652 3.3652 3.5293 3.5293 3.5293 3.5293 3.9235 3.9235 3.9235 3.9235 4.0298 4.0298 4.0298 4.0298 4.2254 4.2254 4.2254 4.2254 4.2800 4.2800 4.2801 4.2801 7.3548 7.3548 7.3548 7.3548 7.4220 7.4220 7.4220 7.4220 7.6739 7.6739 7.6739 7.6739 7.7467 7.7467 7.7468 7.7468 8.1534 8.1535 8.1537 8.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2148 0.1703 ( 50152 PWs) bands (ev): -16.1982 -16.1982 -16.1982 -16.1982 -16.1902 -16.1902 -16.1902 -16.1902 -15.8925 -15.8925 -15.8925 -15.8925 -15.8915 -15.8915 -15.8915 -15.8915 -5.1998 -5.1998 -5.1960 -5.1960 -5.1603 -5.1603 -5.1491 -5.1491 -4.9869 -4.9869 -4.9726 -4.9726 -4.9283 -4.9283 -4.8972 -4.8972 -4.3994 -4.3994 -4.3736 -4.3736 -4.2580 -4.2580 -4.2370 -4.2370 -3.7117 -3.7117 -3.7089 -3.7089 -3.6241 -3.6241 -3.6030 -3.6030 -3.4911 -3.4911 -3.4865 -3.4865 -3.4516 -3.4516 -3.4308 -3.4308 -3.2362 -3.2362 -3.2139 -3.2139 -3.1724 -3.1724 -3.1512 -3.1512 -3.0498 -3.0498 -3.0305 -3.0305 -2.9871 -2.9871 -2.9684 -2.9684 3.3807 3.3807 3.3900 3.3900 3.4984 3.4984 3.5174 3.5174 3.9322 3.9322 3.9410 3.9410 3.9987 3.9987 4.0736 4.0736 4.2010 4.2010 4.2201 4.2201 4.2294 4.2294 4.2654 4.2654 7.3331 7.3331 7.3339 7.3339 7.4624 7.4624 7.4664 7.4664 7.6949 7.6949 7.7072 7.7072 7.7970 7.7970 7.8114 7.8114 8.1115 8.1115 8.1167 8.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2148-0.1703 ( 50111 PWs) bands (ev): -16.2092 -16.2092 -16.2026 -16.2026 -16.1934 -16.1934 -16.1895 -16.1895 -15.9197 -15.9197 -15.9168 -15.9168 -15.8634 -15.8634 -15.8628 -15.8628 -5.1863 -5.1863 -5.1504 -5.1504 -5.0969 -5.0969 -5.0468 -5.0468 -4.9566 -4.9566 -4.9370 -4.9370 -4.8741 -4.8741 -4.8315 -4.8315 -4.4043 -4.4043 -4.3672 -4.3672 -4.2748 -4.2748 -4.2381 -4.2381 -3.7150 -3.7150 -3.6760 -3.6760 -3.6101 -3.6101 -3.5974 -3.5974 -3.5329 -3.5329 -3.5138 -3.5138 -3.4913 -3.4913 -3.4702 -3.4702 -3.2750 -3.2750 -3.2355 -3.2355 -3.1794 -3.1794 -3.1238 -3.1238 -3.0832 -3.0832 -3.0589 -3.0589 -2.9616 -2.9616 -2.9319 -2.9319 3.3093 3.3093 3.3421 3.3421 3.3901 3.3901 3.4238 3.4238 3.8290 3.8290 3.8579 3.8579 3.9276 3.9276 3.9746 3.9746 4.0707 4.0707 4.0897 4.0897 4.2284 4.2284 4.3014 4.3014 7.0016 7.0016 7.1843 7.1843 7.3599 7.3599 7.4240 7.4240 7.5375 7.5375 7.6489 7.6489 7.7260 7.7260 7.7630 7.7630 7.8969 7.8969 7.9681 7.9682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2148-0.1703 ( 50112 PWs) bands (ev): -16.2047 -16.2047 -16.1998 -16.1998 -16.1922 -16.1922 -16.1891 -16.1891 -15.9117 -15.9117 -15.9101 -15.9101 -15.8718 -15.8718 -15.8717 -15.8717 -5.2072 -5.2072 -5.1706 -5.1706 -5.1151 -5.1151 -5.0628 -5.0628 -4.9988 -4.9988 -4.9628 -4.9628 -4.9041 -4.9041 -4.8600 -4.8600 -4.4540 -4.4540 -4.3587 -4.3587 -4.2860 -4.2860 -4.1903 -4.1903 -3.7333 -3.7333 -3.6851 -3.6851 -3.6054 -3.6054 -3.5693 -3.5693 -3.5375 -3.5375 -3.5178 -3.5178 -3.4543 -3.4543 -3.4241 -3.4241 -3.2520 -3.2520 -3.2184 -3.2184 -3.1836 -3.1836 -3.1549 -3.1549 -3.0730 -3.0730 -3.0495 -3.0495 -2.9766 -2.9766 -2.9418 -2.9418 3.3434 3.3434 3.3872 3.3872 3.4128 3.4128 3.5125 3.5125 3.8754 3.8754 3.9047 3.9047 3.9637 3.9637 4.0176 4.0176 4.1156 4.1156 4.1473 4.1473 4.2431 4.2431 4.2640 4.2640 7.1603 7.1603 7.3103 7.3103 7.3526 7.3526 7.3857 7.3857 7.5032 7.5032 7.6161 7.6161 7.6865 7.6865 7.7501 7.7501 7.9445 7.9445 8.1112 8.1112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2148-0.1703 ( 50152 PWs) bands (ev): -16.1982 -16.1982 -16.1982 -16.1982 -16.1902 -16.1902 -16.1902 -16.1902 -15.8925 -15.8925 -15.8925 -15.8925 -15.8915 -15.8915 -15.8915 -15.8915 -5.1998 -5.1998 -5.1960 -5.1960 -5.1603 -5.1603 -5.1490 -5.1490 -4.9869 -4.9869 -4.9726 -4.9726 -4.9282 -4.9282 -4.8972 -4.8972 -4.3995 -4.3995 -4.3736 -4.3736 -4.2580 -4.2580 -4.2370 -4.2370 -3.7117 -3.7117 -3.7089 -3.7089 -3.6240 -3.6240 -3.6030 -3.6030 -3.4910 -3.4910 -3.4866 -3.4866 -3.4516 -3.4516 -3.4309 -3.4309 -3.2362 -3.2362 -3.2139 -3.2139 -3.1723 -3.1723 -3.1511 -3.1511 -3.0499 -3.0499 -3.0304 -3.0304 -2.9871 -2.9871 -2.9683 -2.9683 3.3807 3.3807 3.3900 3.3900 3.4984 3.4984 3.5174 3.5174 3.9322 3.9322 3.9410 3.9410 3.9987 3.9987 4.0736 4.0736 4.2011 4.2011 4.2201 4.2201 4.2293 4.2293 4.2654 4.2654 7.3331 7.3331 7.3339 7.3339 7.4624 7.4624 7.4664 7.4664 7.6949 7.6949 7.7072 7.7072 7.7970 7.7970 7.8114 7.8114 8.1115 8.1115 8.1167 8.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.1537 ev ! total energy = -430.54767128 Ry Harris-Foulkes estimate = -430.54767128 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.62824078 Ry hartree contribution = 53.01059563 Ry xc contribution = -117.04762662 Ry ewald contribution = -319.88239951 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2Te.save init_run : 7.68s CPU 8.00s WALL ( 1 calls) electrons : 284.68s CPU 290.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 6.12s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 249.72s CPU 254.06s WALL ( 10 calls) sum_band : 26.56s CPU 27.27s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.13s WALL ( 11 calls) newd : 8.82s CPU 9.36s WALL ( 11 calls) mix_rho : 0.12s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.51s CPU 1.58s WALL ( 315 calls) cegterg : 218.72s CPU 222.95s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.80s WALL ( 150 calls) addusdens : 0.65s CPU 1.16s WALL ( 10 calls) Called by *egterg: h_psi : 149.46s CPU 150.62s WALL ( 864 calls) s_psi : 13.84s CPU 13.89s WALL ( 864 calls) g_psi : 0.34s CPU 0.33s WALL ( 699 calls) cdiaghg : 28.38s CPU 28.50s WALL ( 849 calls) cegterg:over : 12.26s CPU 12.18s WALL ( 699 calls) cegterg:upda : 11.07s CPU 11.08s WALL ( 699 calls) cegterg:last : 3.88s CPU 3.85s WALL ( 160 calls) cdiaghg:chol : 1.22s CPU 1.24s WALL ( 849 calls) cdiaghg:inve : 0.89s CPU 0.93s WALL ( 849 calls) cdiaghg:para : 2.08s CPU 2.09s WALL ( 1698 calls) Called by h_psi: h_psi:vloc : 110.60s CPU 111.66s WALL ( 864 calls) h_psi:vnl : 38.00s CPU 38.06s WALL ( 864 calls) add_vuspsi : 20.88s CPU 20.97s WALL ( 864 calls) General routines calbec : 22.53s CPU 22.51s WALL ( 1014 calls) fft : 0.28s CPU 0.29s WALL ( 205 calls) fftw : 123.59s CPU 124.67s WALL ( 249152 calls) Parallel routines fft_scatter : 61.67s CPU 62.26s WALL ( 249357 calls) PWSCF : 5m 8.05s CPU 5m17.70s WALL This run was terminated on: 14:52:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=