Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 4:38 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized 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 55 41 11 3279 2137 303 Max 56 42 12 3286 2166 310 Sum 3989 3015 811 236197 154715 22035 bravais-lattice index = 14 lattice parameter (alat) = 10.0666 a.u. unit-cell volume = 1601.3306 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 10.066570 celldm(2)= 1.165947 celldm(3)= 1.346349 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 1.165947 0.000000 ) a(3) = ( 0.000000 0.000000 1.346349 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.857672 -0.000000 ) b(3) = ( 0.000000 0.000000 0.742750 ) PseudoPot. # 1 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Au 11.00 196.96660 Au( 1.00) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5829735 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5829735 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5829735 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5829735 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1856874), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3713748), wk = 0.0100000 k( 4) = ( 0.0000000 0.1715344 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1715344 0.1856874), wk = 0.0400000 k( 6) = ( 0.0000000 0.1715344 -0.3713748), wk = 0.0200000 k( 7) = ( 0.0000000 0.3430687 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3430687 0.1856874), wk = 0.0400000 k( 9) = ( 0.0000000 0.3430687 -0.3713748), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1856874), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3713748), wk = 0.0200000 k( 13) = ( 0.2000000 0.1715344 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1715344 0.1856874), wk = 0.0800000 k( 15) = ( 0.2000000 0.1715344 -0.3713748), wk = 0.0400000 k( 16) = ( 0.2000000 0.3430687 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3430687 0.1856874), wk = 0.0800000 k( 18) = ( 0.2000000 0.3430687 -0.3713748), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1856874), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3713748), wk = 0.0200000 k( 22) = ( 0.4000000 0.1715344 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1715344 0.1856874), wk = 0.0800000 k( 24) = ( 0.4000000 0.1715344 -0.3713748), wk = 0.0400000 k( 25) = ( 0.4000000 0.3430687 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3430687 0.1856874), wk = 0.0800000 k( 27) = ( 0.4000000 0.3430687 -0.3713748), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 236197 G-vectors FFT dimensions: ( 72, 80, 90) Smooth grid: 154715 G-vectors FFT dimensions: ( 60, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 536, 62) NL pseudopotentials 1.06 Mb ( 268, 260) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3281) G-vector shells 0.01 Mb ( 1598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 536, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.49 Mb ( 260, 2, 62) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 51.92297, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 113.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 3.5 total cpu time spent up to now is 29.9 secs total energy = -306.33223874 Ry Harris-Foulkes estimate = -306.55858836 Ry estimated scf accuracy < 0.32008202 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 3.3 total cpu time spent up to now is 41.8 secs total energy = -306.35931988 Ry Harris-Foulkes estimate = -306.54274971 Ry estimated scf accuracy < 0.34420351 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 2.4 total cpu time spent up to now is 51.9 secs total energy = -306.44786017 Ry Harris-Foulkes estimate = -306.46366693 Ry estimated scf accuracy < 0.03551617 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 2.6 total cpu time spent up to now is 61.8 secs total energy = -306.45611725 Ry Harris-Foulkes estimate = -306.45623376 Ry estimated scf accuracy < 0.00065656 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.26E-06, avg # of iterations = 7.9 total cpu time spent up to now is 78.6 secs total energy = -306.45657943 Ry Harris-Foulkes estimate = -306.45661272 Ry estimated scf accuracy < 0.00011168 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.7 total cpu time spent up to now is 89.1 secs total energy = -306.45660127 Ry Harris-Foulkes estimate = -306.45660591 Ry estimated scf accuracy < 0.00001396 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 3.3 total cpu time spent up to now is 100.0 secs total energy = -306.45660644 Ry Harris-Foulkes estimate = -306.45660653 Ry estimated scf accuracy < 0.00000072 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.6 total cpu time spent up to now is 114.2 secs total energy = -306.45660697 Ry Harris-Foulkes estimate = -306.45660694 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 4.2 total cpu time spent up to now is 127.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19359 PWs) bands (ev): -14.8077 -14.8077 -14.7463 -14.7463 -5.5205 -5.5205 -4.6103 -4.6103 -3.7032 -3.7032 -3.4917 -3.4917 -2.4539 -2.4539 -2.1810 -2.1810 -2.0933 -2.0933 -1.9785 -1.9785 0.0651 0.0651 0.5507 0.5507 0.8330 0.8330 1.1855 1.1855 1.4217 1.4217 2.2279 2.2279 2.4266 2.4266 2.6982 2.6982 2.8939 2.8939 3.0635 3.0635 3.3376 3.3376 3.7503 3.7503 4.2627 4.2627 4.6041 4.6041 4.9382 4.9382 5.6854 5.6854 6.7035 6.7035 7.2960 7.2960 7.8291 7.8291 8.1833 8.1833 8.3754 8.3754 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 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 0.1857 ( 19345 PWs) bands (ev): -14.8041 -14.8041 -14.7498 -14.7498 -5.4756 -5.4756 -4.7110 -4.7110 -3.6606 -3.6606 -3.5118 -3.5118 -2.3779 -2.3779 -2.1682 -2.1682 -2.1035 -2.1035 -2.0313 -2.0313 0.1268 0.1268 0.5881 0.5881 0.8753 0.8753 1.2206 1.2206 1.4273 1.4273 2.2399 2.2399 2.3924 2.3924 2.7017 2.7017 2.8776 2.8776 3.0434 3.0434 3.3309 3.3309 3.4451 3.4451 3.9052 3.9052 4.5176 4.5176 5.0668 5.0668 5.5544 5.5544 6.9649 6.9649 7.9048 7.9048 8.5419 8.5419 8.6255 8.6256 8.7263 8.7263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3714 ( 19318 PWs) bands (ev): -14.8000 -14.8000 -14.7540 -14.7540 -5.4200 -5.4200 -4.8158 -4.8158 -3.6164 -3.6164 -3.5388 -3.5388 -2.2824 -2.2824 -2.1600 -2.1600 -2.1064 -2.1064 -2.1055 -2.1055 0.1802 0.1802 0.6187 0.6187 0.9263 0.9263 1.2907 1.2907 1.4341 1.4341 2.2559 2.2559 2.3690 2.3690 2.7066 2.7066 2.8757 2.8757 3.0326 3.0326 3.0635 3.0635 3.3352 3.3352 3.6409 3.6409 4.4663 4.4663 5.0948 5.0948 5.4802 5.4802 7.4306 7.4306 8.8433 8.8433 9.0366 9.0366 9.2272 9.2272 9.3703 9.3705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1715-0.0000 ( 19353 PWs) bands (ev): -14.8016 -14.8016 -14.7519 -14.7519 -5.4579 -5.4579 -4.7464 -4.7464 -3.6577 -3.6577 -3.5005 -3.5005 -2.3852 -2.3852 -2.1645 -2.1645 -2.0935 -2.0935 -2.0031 -2.0031 0.2027 0.2027 0.6513 0.6513 0.8945 0.8945 1.2463 1.2463 1.4127 1.4127 2.1570 2.1570 2.3616 2.3616 2.6190 2.6190 2.7093 2.7093 3.0038 3.0038 3.2251 3.2251 3.7636 3.7636 3.9150 3.9150 4.4290 4.4290 4.6586 4.6586 5.4928 5.4928 7.3788 7.3788 7.9421 7.9421 8.2861 8.2861 8.3949 8.3949 8.6076 8.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1715 0.1857 ( 19358 PWs) bands (ev): -14.7986 -14.7986 -14.7547 -14.7547 -5.4217 -5.4217 -4.8195 -4.8195 -3.6267 -3.6267 -3.5137 -3.5137 -2.3297 -2.3297 -2.1552 -2.1552 -2.1200 -2.1200 -2.0078 -2.0078 0.2290 0.2290 0.6621 0.6621 0.9234 0.9234 1.2620 1.2620 1.4166 1.4166 2.0927 2.0927 2.3417 2.3417 2.5897 2.5897 2.6721 2.6721 2.9786 2.9786 3.1823 3.1823 3.4510 3.4510 4.0244 4.0244 4.5609 4.5609 4.7750 4.7750 5.3907 5.3907 7.6394 7.6394 7.7752 7.7752 8.7791 8.7791 8.8752 8.8752 9.2138 9.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1715-0.3714 ( 19360 PWs) bands (ev): -14.7953 -14.7953 -14.7580 -14.7580 -5.3773 -5.3773 -4.8976 -4.8976 -3.5983 -3.5983 -3.5276 -3.5276 -2.2765 -2.2765 -2.1566 -2.1566 -2.1105 -2.1105 -2.0339 -2.0339 0.2657 0.2657 0.6571 0.6571 0.9497 0.9497 1.2752 1.2752 1.4235 1.4235 1.9962 1.9962 2.3539 2.3539 2.5687 2.5687 2.6528 2.6528 2.9679 2.9679 3.1124 3.1124 3.3523 3.3523 3.9679 3.9679 4.5800 4.5800 4.8601 4.8601 5.3293 5.3293 8.1184 8.1184 8.4115 8.4115 8.9032 8.9032 9.1742 9.1744 9.3724 9.3724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3431-0.0000 ( 19372 PWs) bands (ev): -14.7858 -14.7858 -14.7668 -14.7668 -5.2810 -5.2810 -5.0212 -5.0212 -3.5849 -3.5849 -3.5303 -3.5303 -2.2634 -2.2634 -2.1719 -2.1719 -2.0795 -2.0795 -2.0414 -2.0414 0.5375 0.5375 0.7884 0.7884 1.1043 1.1043 1.3608 1.3608 1.3926 1.3926 1.7916 1.7916 2.2088 2.2088 2.4014 2.4014 2.6717 2.6717 2.9808 2.9808 3.0745 3.0745 3.1093 3.1093 3.8632 3.8632 4.0287 4.0287 4.8610 4.8610 5.1554 5.1554 8.3617 8.3617 8.8883 8.8883 8.9721 8.9722 9.1710 9.1710 9.3153 9.3155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3431 0.1857 ( 19378 PWs) bands (ev): -14.7846 -14.7846 -14.7678 -14.7678 -5.2697 -5.2697 -5.0481 -5.0481 -3.5694 -3.5694 -3.5291 -3.5291 -2.2495 -2.2495 -2.1911 -2.1911 -2.0600 -2.0600 -2.0052 -2.0052 0.4833 0.4833 0.7420 0.7420 1.0996 1.0996 1.3363 1.3363 1.3774 1.3774 1.6422 1.6422 2.2692 2.2692 2.4137 2.4137 2.6218 2.6218 2.9635 2.9635 2.9755 2.9755 3.0795 3.0795 4.1631 4.1631 4.4315 4.4315 4.8674 4.8674 5.1110 5.1110 7.9991 7.9991 8.6783 8.6783 9.1720 9.1720 9.3409 9.3409 9.5059 9.5060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3431-0.3714 ( 19400 PWs) bands (ev): -14.7833 -14.7833 -14.7690 -14.7690 -5.2556 -5.2556 -5.0775 -5.0775 -3.5569 -3.5569 -3.5257 -3.5257 -2.2447 -2.2447 -2.1986 -2.1986 -2.0243 -2.0243 -1.9852 -1.9852 0.4426 0.4426 0.6659 0.6659 1.0831 1.0831 1.3054 1.3054 1.3769 1.3769 1.5483 1.5483 2.3149 2.3149 2.4241 2.4241 2.5923 2.5923 2.8940 2.8940 2.9608 2.9608 3.0757 3.0757 4.4566 4.4566 4.6919 4.6919 4.9215 4.9215 5.1287 5.1287 7.8974 7.8974 8.1293 8.1293 9.1191 9.1191 9.3771 9.3771 9.9131 9.9133 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 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 ( 19391 PWs) bands (ev): -14.8051 -14.8051 -14.7449 -14.7449 -5.5449 -5.5449 -4.5970 -4.5970 -3.6927 -3.6927 -3.4886 -3.4886 -2.4160 -2.4160 -2.1926 -2.1926 -2.1117 -2.1117 -1.9821 -1.9821 0.0637 0.0637 0.5143 0.5143 0.8454 0.8454 1.1872 1.1872 1.4242 1.4242 2.2205 2.2205 2.4020 2.4020 2.6988 2.6988 2.8593 2.8593 3.0595 3.0595 3.3334 3.3334 3.6925 3.6925 4.1658 4.1658 4.3349 4.3349 4.8595 4.8595 5.4084 5.4084 7.0422 7.0422 7.4007 7.4007 7.9456 7.9456 8.3327 8.3327 9.1539 9.1540 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 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 0.1857 ( 19370 PWs) bands (ev): -14.8018 -14.8018 -14.7482 -14.7482 -5.4869 -5.4869 -4.7113 -4.7113 -3.6626 -3.6626 -3.5001 -3.5001 -2.3592 -2.3592 -2.1823 -2.1823 -2.1186 -2.1186 -2.0274 -2.0274 0.1237 0.1237 0.5632 0.5632 0.8740 0.8740 1.2210 1.2210 1.4306 1.4306 2.2380 2.2380 2.4092 2.4092 2.6997 2.6997 2.8628 2.8628 3.0658 3.0658 3.3417 3.3417 3.4238 3.4238 3.8224 3.8224 4.2521 4.2521 5.0032 5.0032 5.3421 5.3421 7.1758 7.1758 7.9823 7.9823 8.4100 8.4100 8.7516 8.7516 9.2581 9.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3714 ( 19336 PWs) bands (ev): -14.7981 -14.7981 -14.7519 -14.7519 -5.4110 -5.4110 -4.8377 -4.8377 -3.6329 -3.6329 -3.5154 -3.5154 -2.2879 -2.2879 -2.1710 -2.1710 -2.1313 -2.1313 -2.0837 -2.0837 0.1808 0.1808 0.6141 0.6141 0.9080 0.9080 1.2864 1.2864 1.4250 1.4250 2.2711 2.2711 2.4134 2.4134 2.6840 2.6840 2.8806 2.8806 3.0546 3.0546 3.1372 3.1372 3.3489 3.3489 3.5528 3.5528 4.2584 4.2584 5.0089 5.0089 5.2810 5.2810 7.4949 7.4949 8.6903 8.6903 8.9480 8.9480 9.3805 9.3808 9.5347 9.5920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1715-0.0000 ( 19353 PWs) bands (ev): -14.7991 -14.7991 -14.7504 -14.7504 -5.4724 -5.4724 -4.7208 -4.7208 -3.6622 -3.6622 -3.5054 -3.5054 -2.3682 -2.3682 -2.1945 -2.1945 -2.1172 -2.1172 -2.0067 -2.0067 0.2029 0.2029 0.6368 0.6368 0.8968 0.8968 1.2478 1.2478 1.4170 1.4170 2.1530 2.1530 2.3643 2.3643 2.5869 2.5869 2.7179 2.7179 3.0158 3.0158 3.2206 3.2206 3.7386 3.7386 3.8746 3.8746 4.4219 4.4219 4.4825 4.4825 5.2978 5.2978 7.5133 7.5133 8.1015 8.1015 8.2569 8.2569 8.5716 8.5716 9.1971 9.1972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1715 0.1857 ( 19334 PWs) bands (ev): -14.7965 -14.7965 -14.7530 -14.7530 -5.4233 -5.4233 -4.8032 -4.8032 -3.6421 -3.6421 -3.5158 -3.5158 -2.3321 -2.3321 -2.1984 -2.1984 -2.1269 -2.1269 -2.0121 -2.0121 0.2308 0.2308 0.6593 0.6593 0.9150 0.9150 1.2610 1.2610 1.4238 1.4238 2.1207 2.1207 2.3659 2.3659 2.5719 2.5719 2.6814 2.6814 3.0082 3.0082 3.2004 3.2004 3.4596 3.4596 3.9517 3.9517 4.3950 4.3950 4.7460 4.7460 5.2645 5.2645 7.6465 7.6465 7.9247 7.9247 8.5201 8.5201 8.9877 8.9877 9.3004 9.3007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1715-0.3714 ( 19376 PWs) bands (ev): -14.7934 -14.7934 -14.7560 -14.7560 -5.3599 -5.3599 -4.8977 -4.8977 -3.6228 -3.6228 -3.5276 -3.5276 -2.2924 -2.2924 -2.2164 -2.2164 -2.1106 -2.1106 -2.0329 -2.0329 0.2696 0.2696 0.6750 0.6750 0.9286 0.9286 1.2765 1.2765 1.4225 1.4225 2.0622 2.0622 2.3777 2.3777 2.5661 2.5661 2.6506 2.6506 2.9989 2.9989 3.1766 3.1766 3.4000 3.4000 3.8875 3.8875 4.4524 4.4524 4.7766 4.7766 5.2313 5.2313 8.0883 8.0883 8.4654 8.4654 8.5878 8.5878 8.9226 8.9226 9.0125 9.0125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3431-0.0000 ( 19335 PWs) bands (ev): -14.7837 -14.7837 -14.7651 -14.7651 -5.2718 -5.2718 -4.9924 -4.9924 -3.6071 -3.6071 -3.5468 -3.5468 -2.2810 -2.2810 -2.2172 -2.2172 -2.1059 -2.1059 -2.0614 -2.0614 0.5381 0.5381 0.7845 0.7845 1.1068 1.1068 1.3642 1.3642 1.3926 1.3926 1.7938 1.7938 2.2360 2.2360 2.4022 2.4022 2.7147 2.7147 3.0061 3.0061 3.0818 3.0818 3.1469 3.1469 3.8911 3.8911 4.0844 4.0844 4.7180 4.7180 5.0413 5.0413 8.4675 8.4675 8.7368 8.7368 9.0469 9.0469 9.1574 9.1574 9.4845 9.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3431 0.1857 ( 19350 PWs) bands (ev): -14.7826 -14.7826 -14.7660 -14.7660 -5.2505 -5.2505 -5.0176 -5.0176 -3.6010 -3.6010 -3.5513 -3.5513 -2.2908 -2.2908 -2.2389 -2.2389 -2.0868 -2.0868 -2.0285 -2.0285 0.4958 0.4958 0.7421 0.7421 1.1089 1.1089 1.3451 1.3451 1.3880 1.3880 1.6917 1.6917 2.2869 2.2869 2.4151 2.4151 2.6777 2.6777 2.9876 2.9876 3.0389 3.0389 3.1032 3.1032 4.1441 4.1441 4.4398 4.4398 4.7905 4.7905 5.0553 5.0553 7.9640 7.9640 8.5551 8.5551 8.7052 8.7052 8.9815 8.9815 9.4630 9.4631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3431-0.3714 ( 19356 PWs) bands (ev): -14.7814 -14.7814 -14.7671 -14.7671 -5.2237 -5.2237 -5.0482 -5.0482 -3.5957 -3.5957 -3.5550 -3.5550 -2.3010 -2.3010 -2.2565 -2.2565 -2.0563 -2.0563 -2.0108 -2.0108 0.4671 0.4671 0.6825 0.6825 1.1040 1.1040 1.3249 1.3249 1.3865 1.3865 1.6222 1.6222 2.3266 2.3266 2.4268 2.4268 2.6542 2.6542 2.9479 2.9479 3.0200 3.0200 3.0966 3.0966 4.4299 4.4299 4.6722 4.6722 4.9013 4.9013 5.1162 5.1162 7.7772 7.7772 7.9453 7.9453 8.6407 8.6407 8.7240 8.7240 9.5428 9.5429 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 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 ( 19352 PWs) bands (ev): -14.8009 -14.8009 -14.7427 -14.7427 -5.5845 -5.5845 -4.5755 -4.5755 -3.6755 -3.6755 -3.4830 -3.4830 -2.3500 -2.3500 -2.2055 -2.2055 -2.1418 -2.1418 -1.9902 -1.9902 0.0485 0.0485 0.4414 0.4414 0.8541 0.8541 1.2097 1.2097 1.4322 1.4322 2.1986 2.1986 2.4106 2.4106 2.7094 2.7094 2.8089 2.8089 3.0854 3.0854 3.3356 3.3356 3.4252 3.4252 3.9542 3.9542 4.1325 4.1325 4.7373 4.7373 5.1085 5.1085 7.6481 7.6481 7.8026 7.8026 8.4217 8.4217 8.6679 8.6679 8.9085 8.9085 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 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 0.1857 ( 19359 PWs) bands (ev): -14.7982 -14.7982 -14.7454 -14.7454 -5.5067 -5.5067 -4.7103 -4.7103 -3.6654 -3.6654 -3.4809 -3.4809 -2.3259 -2.3259 -2.2270 -2.2270 -2.1200 -2.1200 -2.0186 -2.0186 0.1176 0.1176 0.5189 0.5189 0.8620 0.8620 1.2366 1.2366 1.4254 1.4254 2.2381 2.2381 2.4281 2.4281 2.6919 2.6919 2.8365 2.8365 3.0931 3.0931 3.3428 3.3428 3.3868 3.3868 3.7559 3.7559 3.8914 3.8914 4.8744 4.8744 5.1085 5.1085 7.5489 7.5489 8.2638 8.2638 8.3795 8.3795 8.8186 8.8186 9.1242 9.1242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3714 ( 19324 PWs) bands (ev): -14.7952 -14.7952 -14.7484 -14.7484 -5.3967 -5.3967 -4.8729 -4.8729 -3.6549 -3.6549 -3.4823 -3.4823 -2.2945 -2.2945 -2.2487 -2.2487 -2.1070 -2.1070 -2.0446 -2.0446 0.1785 0.1785 0.6028 0.6028 0.8713 0.8713 1.2775 1.2775 1.4141 1.4141 2.2723 2.2723 2.4760 2.4760 2.6767 2.6767 2.9060 2.9060 3.0963 3.0963 3.1743 3.1743 3.3848 3.3848 3.4503 3.4503 3.9735 3.9735 4.8418 4.8418 5.1402 5.1402 7.5272 7.5272 7.9678 7.9678 9.0338 9.0338 9.1832 9.1832 9.5945 9.5945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1715-0.0000 ( 19352 PWs) bands (ev): -14.7951 -14.7951 -14.7481 -14.7481 -5.4966 -5.4966 -4.6773 -4.6773 -3.6713 -3.6713 -3.5117 -3.5117 -2.3388 -2.3388 -2.2450 -2.2450 -2.1447 -2.1447 -2.0181 -2.0181 0.1928 0.1928 0.6074 0.6074 0.8971 0.8971 1.2526 1.2526 1.4274 1.4274 2.1519 2.1519 2.3817 2.3817 2.5559 2.5559 2.7231 2.7231 3.0410 3.0410 3.2110 3.2110 3.6778 3.6778 3.7866 3.7866 4.1384 4.1384 4.5014 4.5014 5.0694 5.0694 7.7805 7.7805 8.4879 8.4879 8.5895 8.5895 8.8392 8.8392 9.0556 9.0556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1715 0.1857 ( 19351 PWs) bands (ev): -14.7929 -14.7929 -14.7503 -14.7503 -5.4277 -5.4277 -4.7751 -4.7751 -3.6658 -3.6658 -3.5185 -3.5185 -2.3322 -2.3322 -2.2675 -2.2675 -2.1344 -2.1344 -2.0254 -2.0254 0.2340 0.2340 0.6584 0.6584 0.8973 0.8973 1.2650 1.2650 1.4238 1.4238 2.1548 2.1548 2.3790 2.3790 2.5534 2.5534 2.7106 2.7106 3.0630 3.0630 3.2343 3.2343 3.5125 3.5125 3.8247 3.8247 4.1272 4.1272 4.7345 4.7345 5.0556 5.0556 7.6206 7.6206 8.1591 8.1591 8.4981 8.4981 8.7095 8.7095 9.5263 9.5263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1715-0.3714 ( 19332 PWs) bands (ev): -14.7905 -14.7905 -14.7527 -14.7527 -5.3313 -5.3313 -4.8996 -4.8996 -3.6588 -3.6588 -3.5276 -3.5276 -2.3161 -2.3161 -2.2998 -2.2998 -2.1162 -2.1162 -2.0384 -2.0384 0.2771 0.2771 0.7031 0.7031 0.8948 0.8948 1.2783 1.2783 1.4169 1.4169 2.1289 2.1289 2.4087 2.4087 2.5549 2.5549 2.6942 2.6942 3.0745 3.0745 3.2595 3.2595 3.4904 3.4904 3.7880 3.7880 4.2431 4.2431 4.7106 4.7106 5.0279 5.0279 7.7921 7.7921 7.9779 7.9779 8.5425 8.5425 8.6248 8.6248 9.0077 9.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3431-0.0000 ( 19358 PWs) bands (ev): -14.7803 -14.7803 -14.7623 -14.7623 -5.2574 -5.2574 -4.9432 -4.9432 -3.6417 -3.6417 -3.5774 -3.5774 -2.3186 -2.3186 -2.2959 -2.2959 -2.1342 -2.1342 -2.0829 -2.0829 0.5346 0.5346 0.7784 0.7784 1.1160 1.1160 1.3650 1.3650 1.3879 1.3879 1.7905 1.7905 2.2797 2.2797 2.3948 2.3948 2.7780 2.7780 3.0457 3.0457 3.0954 3.0954 3.1733 3.1733 3.9888 3.9888 4.2001 4.2001 4.4933 4.4933 4.8990 4.8990 8.5286 8.5286 8.6785 8.6785 8.8704 8.8704 9.3632 9.3632 9.5533 9.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3431 0.1857 ( 19320 PWs) bands (ev): -14.7794 -14.7794 -14.7631 -14.7631 -5.2192 -5.2192 -4.9650 -4.9650 -3.6492 -3.6492 -3.5924 -3.5924 -2.3569 -2.3569 -2.3268 -2.3268 -2.1150 -2.1150 -2.0620 -2.0620 0.5093 0.5093 0.7392 0.7392 1.1324 1.1324 1.3621 1.3621 1.3931 1.3931 1.7490 1.7490 2.3182 2.3182 2.4139 2.4139 2.7732 2.7732 3.0541 3.0541 3.1098 3.1098 3.1686 3.1686 4.1464 4.1464 4.4235 4.4235 4.7049 4.7049 4.9597 4.9597 7.8352 7.8352 8.1570 8.1570 8.2369 8.2369 8.7793 8.7793 9.5339 9.5339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3431-0.3714 ( 19352 PWs) bands (ev): -14.7784 -14.7784 -14.7640 -14.7640 -5.1691 -5.1691 -4.9988 -4.9988 -3.6551 -3.6551 -3.6089 -3.6089 -2.3837 -2.3837 -2.3632 -2.3632 -2.0909 -2.0909 -2.0517 -2.0517 0.4942 0.4942 0.6920 0.6920 1.1459 1.1459 1.3628 1.3628 1.3934 1.3934 1.7187 1.7187 2.3534 2.3534 2.4293 2.4293 2.7690 2.7690 3.0494 3.0494 3.1310 3.1310 3.1648 3.1648 4.4094 4.4094 4.6405 4.6405 4.8583 4.8583 5.0753 5.0753 7.5674 7.5674 7.6738 7.6738 7.7897 7.7897 7.9528 7.9528 9.6658 9.6658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0694 ev ! total energy = -306.45660699 Ry Harris-Foulkes estimate = -306.45660699 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.68928087 Ry hartree contribution = 66.72582063 Ry xc contribution = -109.40690631 Ry ewald contribution = -189.08624044 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsTeAu.save init_run : 4.06s CPU 4.26s WALL ( 1 calls) electrons : 117.30s CPU 118.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.25s CPU 3.33s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 100.97s CPU 101.85s WALL ( 10 calls) sum_band : 13.54s CPU 13.71s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.10s WALL ( 10 calls) newd : 2.81s CPU 2.85s WALL ( 10 calls) mix_rho : 0.06s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.42s WALL ( 567 calls) cegterg : 93.55s CPU 94.25s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.25s WALL ( 270 calls) addusdens : 0.93s CPU 0.94s WALL ( 10 calls) Called by *egterg: h_psi : 69.24s CPU 69.85s WALL ( 1379 calls) s_psi : 2.98s CPU 2.95s WALL ( 1379 calls) g_psi : 0.12s CPU 0.11s WALL ( 1082 calls) cdiaghg : 15.24s CPU 15.20s WALL ( 1325 calls) cegterg:over : 3.35s CPU 3.36s WALL ( 1082 calls) cegterg:upda : 2.68s CPU 2.76s WALL ( 1082 calls) cegterg:last : 0.90s CPU 0.95s WALL ( 292 calls) cdiaghg:chol : 0.66s CPU 0.70s WALL ( 1325 calls) cdiaghg:inve : 0.36s CPU 0.37s WALL ( 1325 calls) cdiaghg:para : 0.93s CPU 0.88s WALL ( 2650 calls) Called by h_psi: h_psi:vloc : 60.07s CPU 60.72s WALL ( 1379 calls) h_psi:vnl : 9.00s CPU 8.94s WALL ( 1379 calls) add_vuspsi : 5.18s CPU 5.05s WALL ( 1379 calls) General routines calbec : 4.98s CPU 5.07s WALL ( 1649 calls) fft : 0.22s CPU 0.26s WALL ( 304 calls) ffts : 0.08s CPU 0.05s WALL ( 80 calls) fftw : 66.06s CPU 66.94s WALL ( 241028 calls) interpolate : 0.14s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 34.24s CPU 34.85s WALL ( 241412 calls) PWSCF : 2m 8.93s CPU 2m14.42s WALL This run was terminated on: 20: 6:53 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=