Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:12:41 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 116 68 18 6856 3076 428 Max 117 69 19 6861 3095 435 Sum 8405 4925 1321 493829 222015 31019 bravais-lattice index = 14 lattice parameter (alat) = 13.9141 a.u. unit-cell volume = 2297.5541 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 13.914052 celldm(2)= 1.000000 celldm(3)= 0.852913 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.852913 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.172452 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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. # 4 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 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 0.2931131), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5862261), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2931131), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5862261), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2931131), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5862261), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 493829 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 222015 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.31 Mb ( 788, 192) NL pseudopotentials 2.81 Mb ( 394, 468) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6861) G-vector shells 0.03 Mb ( 3348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.23 Mb ( 788, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.74 Mb ( 468, 2, 192) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 159.84753, renormalised to 160.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 191.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 24.7 secs total energy = -1320.49828034 Ry Harris-Foulkes estimate = -1322.15752661 Ry estimated scf accuracy < 2.20709583 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 5.3 total cpu time spent up to now is 42.8 secs total energy = -1320.67737650 Ry Harris-Foulkes estimate = -1322.26806779 Ry estimated scf accuracy < 3.48650244 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 3.1 total cpu time spent up to now is 56.7 secs total energy = -1321.44916790 Ry Harris-Foulkes estimate = -1321.54955346 Ry estimated scf accuracy < 0.22667191 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.1 total cpu time spent up to now is 70.9 secs total energy = -1321.49353074 Ry Harris-Foulkes estimate = -1321.50619733 Ry estimated scf accuracy < 0.02857349 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.79E-05, avg # of iterations = 6.7 total cpu time spent up to now is 87.0 secs total energy = -1321.49855699 Ry Harris-Foulkes estimate = -1321.50168054 Ry estimated scf accuracy < 0.00692104 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 6.1 total cpu time spent up to now is 103.3 secs total energy = -1321.50021994 Ry Harris-Foulkes estimate = -1321.50028431 Ry estimated scf accuracy < 0.00025248 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 117.5 secs total energy = -1321.50028800 Ry Harris-Foulkes estimate = -1321.50028759 Ry estimated scf accuracy < 0.00000573 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 4.0 total cpu time spent up to now is 136.9 secs total energy = -1321.50029156 Ry Harris-Foulkes estimate = -1321.50029152 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.3 total cpu time spent up to now is 150.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27709 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8509 -43.8509 -43.1425 -43.1425 -43.1425 -43.1425 -23.2158 -23.2158 -23.1714 -23.1714 -23.1714 -23.1714 -23.1640 -23.1640 -17.7017 -17.7017 -17.6912 -17.6912 -17.4756 -17.4756 -17.4756 -17.4756 -17.4073 -17.4073 -17.3902 -17.3902 -17.3732 -17.3732 -17.3689 -17.3689 -14.9798 -14.9798 -14.9388 -14.9388 -13.6396 -13.6396 -13.6265 -13.6265 -6.9816 -6.9816 -6.9455 -6.9455 -6.8917 -6.8917 -6.8341 -6.8341 -6.7349 -6.7349 -6.6879 -6.6879 -6.6862 -6.6862 -6.6612 -6.6612 -6.5602 -6.5602 -6.5576 -6.5576 -6.4622 -6.4622 -6.4600 -6.4600 -2.6347 -2.6347 -2.5134 -2.5134 -1.4381 -1.4381 -1.2717 -1.2717 -1.1878 -1.1878 -1.1872 -1.1872 -1.1815 -1.1815 -1.1252 -1.1252 -0.7955 -0.7955 -0.7934 -0.7934 -0.2943 -0.2943 -0.2606 -0.2606 0.5396 0.5396 0.5631 0.5631 0.5752 0.5752 0.5773 0.5773 0.6022 0.6022 0.6024 0.6024 0.6125 0.6125 0.6312 0.6312 1.3443 1.3443 1.4692 1.4692 1.4926 1.4926 1.5071 1.5071 1.5577 1.5577 1.6014 1.6014 1.6764 1.6764 1.6877 1.6877 1.9450 1.9450 1.9475 1.9475 3.2924 3.2924 3.3305 3.3305 3.5476 3.5476 3.5859 3.5859 3.6568 3.6568 3.7171 3.7171 3.7406 3.7406 3.7503 3.7503 4.0693 4.0693 4.1037 4.1037 4.1995 4.1995 4.2006 4.2006 4.3529 4.3529 4.3726 4.3726 6.7367 6.7367 6.7403 6.7403 8.8817 8.8817 10.1415 10.1415 11.0794 11.0794 11.1743 11.1743 11.6411 11.6411 11.6753 11.6753 11.7152 11.7152 11.7255 11.7255 12.4086 12.4086 12.4546 12.4546 12.4684 12.4684 12.4911 12.4911 13.0319 13.0319 13.1974 13.1974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2931 ( 27786 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0292 -48.0292 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1426 -43.1426 -43.1425 -43.1425 -23.2156 -23.2156 -23.1714 -23.1714 -23.1714 -23.1714 -23.1640 -23.1640 -17.7002 -17.7002 -17.6894 -17.6894 -17.4813 -17.4813 -17.4813 -17.4813 -17.3996 -17.3996 -17.3988 -17.3988 -17.3672 -17.3672 -17.3671 -17.3671 -14.9725 -14.9725 -14.9321 -14.9321 -13.6513 -13.6513 -13.6374 -13.6374 -6.9754 -6.9754 -6.9484 -6.9484 -6.8906 -6.8906 -6.8356 -6.8356 -6.7318 -6.7318 -6.6919 -6.6919 -6.6889 -6.6889 -6.6595 -6.6595 -6.5612 -6.5612 -6.5589 -6.5589 -6.4628 -6.4628 -6.4596 -6.4596 -2.6097 -2.6097 -2.4966 -2.4966 -1.4221 -1.4221 -1.2133 -1.2133 -1.2117 -1.2117 -1.1882 -1.1882 -1.1701 -1.1701 -1.0631 -1.0631 -0.7560 -0.7560 -0.7556 -0.7556 -0.2740 -0.2740 -0.2570 -0.2570 0.5104 0.5104 0.5116 0.5116 0.5256 0.5256 0.5937 0.5937 0.5966 0.5966 0.6118 0.6118 0.6774 0.6774 0.6830 0.6830 1.3523 1.3523 1.4329 1.4329 1.4447 1.4447 1.4883 1.4883 1.4988 1.4988 1.6088 1.6088 1.6966 1.6966 1.7066 1.7066 1.8961 1.8961 1.9001 1.9001 3.2653 3.2653 3.3035 3.3035 3.4782 3.4782 3.5197 3.5197 3.5546 3.5546 3.5630 3.5630 3.6849 3.6849 3.7702 3.7702 4.0902 4.0902 4.1285 4.1285 4.2178 4.2178 4.2200 4.2200 4.3744 4.3744 4.3898 4.3898 6.7025 6.7025 6.7075 6.7075 9.2444 9.2444 10.2209 10.2209 11.2402 11.2402 11.3314 11.3314 11.5950 11.5950 11.6396 11.6396 11.8487 11.8487 11.8813 11.8813 12.3990 12.3990 12.4384 12.4385 12.6425 12.6425 12.7361 12.7361 12.9047 12.9047 13.1036 13.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5862 ( 27730 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1425 -43.1425 -43.1425 -43.1425 -23.2153 -23.2153 -23.1714 -23.1714 -23.1714 -23.1714 -23.1639 -23.1639 -17.7087 -17.7087 -17.6759 -17.6759 -17.4864 -17.4864 -17.4864 -17.4864 -17.4129 -17.4129 -17.3909 -17.3909 -17.3633 -17.3633 -17.3615 -17.3615 -14.9651 -14.9651 -14.9252 -14.9252 -13.6631 -13.6631 -13.6484 -13.6484 -6.9692 -6.9692 -6.9513 -6.9513 -6.8895 -6.8895 -6.8371 -6.8371 -6.7286 -6.7286 -6.6960 -6.6960 -6.6914 -6.6914 -6.6581 -6.6581 -6.5622 -6.5622 -6.5601 -6.5601 -6.4633 -6.4633 -6.4592 -6.4592 -2.5850 -2.5850 -2.4803 -2.4803 -1.4010 -1.4010 -1.2303 -1.2303 -1.2299 -1.2299 -1.1708 -1.1708 -1.1059 -1.1059 -0.9968 -0.9968 -0.7362 -0.7362 -0.7237 -0.7237 -0.2342 -0.2342 -0.2033 -0.2033 0.4397 0.4397 0.5097 0.5097 0.5130 0.5130 0.5719 0.5719 0.6037 0.6037 0.6205 0.6205 0.6961 0.6961 0.7037 0.7037 1.2652 1.2652 1.4068 1.4068 1.4134 1.4134 1.4706 1.4706 1.5200 1.5200 1.6341 1.6341 1.7219 1.7219 1.7391 1.7391 1.8339 1.8339 1.8366 1.8366 3.2323 3.2323 3.2756 3.2756 3.2767 3.2767 3.3371 3.3371 3.5178 3.5178 3.5431 3.5431 3.7094 3.7094 3.7828 3.7828 4.1100 4.1100 4.1510 4.1510 4.2296 4.2296 4.2342 4.2342 4.3961 4.3961 4.4056 4.4056 6.6693 6.6693 6.6755 6.6755 9.7900 9.7900 10.3123 10.3123 11.0600 11.0600 11.5370 11.5370 11.6500 11.6500 11.6550 11.6551 11.7479 11.7479 11.7645 11.7645 12.6743 12.6743 12.6947 12.6947 12.7326 12.7326 12.8010 12.8011 12.9865 12.9865 13.0245 13.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 27742 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8509 -43.8509 -43.1425 -43.1425 -43.1425 -43.1425 -23.2062 -23.2062 -23.1853 -23.1853 -23.1681 -23.1681 -23.1631 -23.1631 -17.6975 -17.6975 -17.6923 -17.6923 -17.4760 -17.4760 -17.4760 -17.4760 -17.4024 -17.4024 -17.3941 -17.3941 -17.3741 -17.3741 -17.3718 -17.3718 -14.9693 -14.9693 -14.9488 -14.9488 -13.6359 -13.6359 -13.6293 -13.6293 -6.9714 -6.9714 -6.9394 -6.9394 -6.8808 -6.8808 -6.8472 -6.8472 -6.7310 -6.7310 -6.7087 -6.7087 -6.6487 -6.6487 -6.6286 -6.6286 -6.5792 -6.5792 -6.5598 -6.5598 -6.4964 -6.4964 -6.4800 -6.4800 -2.6170 -2.6170 -2.5568 -2.5568 -1.4313 -1.4313 -1.3148 -1.3148 -1.2792 -1.2792 -1.2386 -1.2386 -1.1611 -1.1611 -1.1296 -1.1296 -0.7670 -0.7670 -0.7623 -0.7623 -0.2035 -0.2035 -0.1819 -0.1819 0.5248 0.5248 0.5384 0.5384 0.5596 0.5596 0.5852 0.5852 0.6371 0.6371 0.6616 0.6616 0.7653 0.7653 0.8123 0.8123 1.2172 1.2172 1.3067 1.3067 1.4696 1.4696 1.4965 1.4965 1.5299 1.5299 1.5550 1.5550 1.6095 1.6095 1.6286 1.6286 1.9577 1.9577 1.9602 1.9602 3.3416 3.3416 3.3818 3.3818 3.4676 3.4676 3.5088 3.5088 3.7145 3.7145 3.7326 3.7326 3.7731 3.7731 3.8155 3.8155 4.0916 4.0916 4.1093 4.1093 4.2167 4.2167 4.2230 4.2230 4.3551 4.3551 4.3659 4.3659 6.7431 6.7431 6.7450 6.7450 9.3184 9.3184 10.1749 10.1749 10.3169 10.3169 10.5405 10.5405 11.7410 11.7410 11.8100 11.8100 11.8305 11.8305 12.0663 12.0663 12.0954 12.0954 12.1308 12.1309 12.1762 12.1762 12.4895 12.4896 12.6592 12.6592 12.7653 12.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2931 ( 27764 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1425 -43.1425 -43.1425 -43.1425 -23.2060 -23.2060 -23.1852 -23.1852 -23.1681 -23.1681 -23.1631 -23.1631 -17.6959 -17.6959 -17.6904 -17.6904 -17.4814 -17.4814 -17.4814 -17.4814 -17.4023 -17.4023 -17.3979 -17.3979 -17.3703 -17.3703 -17.3658 -17.3658 -14.9622 -14.9622 -14.9420 -14.9420 -13.6473 -13.6473 -13.6404 -13.6404 -6.9707 -6.9707 -6.9402 -6.9402 -6.8795 -6.8795 -6.8470 -6.8470 -6.7308 -6.7308 -6.7112 -6.7112 -6.6482 -6.6482 -6.6278 -6.6278 -6.5790 -6.5790 -6.5599 -6.5599 -6.4959 -6.4959 -6.4794 -6.4794 -2.5968 -2.5968 -2.5408 -2.5408 -1.4186 -1.4186 -1.3095 -1.3095 -1.2482 -1.2482 -1.2289 -1.2289 -1.1459 -1.1459 -1.1033 -1.1033 -0.7439 -0.7439 -0.7416 -0.7416 -0.1598 -0.1598 -0.1392 -0.1392 0.5092 0.5092 0.5382 0.5382 0.5738 0.5738 0.5997 0.5997 0.6349 0.6349 0.6528 0.6528 0.7601 0.7601 0.8156 0.8156 1.2304 1.2304 1.3264 1.3264 1.4169 1.4169 1.4382 1.4382 1.4759 1.4759 1.5494 1.5494 1.6233 1.6233 1.6475 1.6475 1.9086 1.9086 1.9115 1.9115 3.3292 3.3292 3.3665 3.3665 3.4579 3.4579 3.4950 3.4950 3.5077 3.5077 3.5382 3.5382 3.7797 3.7797 3.8289 3.8289 4.1100 4.1100 4.1314 4.1314 4.2276 4.2276 4.2322 4.2322 4.3726 4.3726 4.3807 4.3807 6.7023 6.7023 6.7055 6.7055 9.6050 9.6050 10.2649 10.2649 10.4903 10.4903 10.6636 10.6636 11.5519 11.5519 11.6572 11.6572 12.0281 12.0281 12.0913 12.0913 12.2273 12.2273 12.2943 12.2943 12.6169 12.6169 12.6464 12.6464 12.7634 12.7635 12.9229 12.9229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5862 ( 27802 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1425 -43.1425 -43.1425 -43.1425 -23.2058 -23.2058 -23.1851 -23.1851 -23.1681 -23.1681 -23.1631 -23.1631 -17.6993 -17.6993 -17.6828 -17.6828 -17.4870 -17.4870 -17.4869 -17.4869 -17.4067 -17.4067 -17.3959 -17.3959 -17.3644 -17.3644 -17.3634 -17.3634 -14.9550 -14.9550 -14.9351 -14.9351 -13.6589 -13.6589 -13.6516 -13.6516 -6.9702 -6.9702 -6.9406 -6.9406 -6.8781 -6.8781 -6.8467 -6.8467 -6.7307 -6.7307 -6.7138 -6.7138 -6.6474 -6.6474 -6.6269 -6.6269 -6.5789 -6.5789 -6.5601 -6.5601 -6.4955 -6.4955 -6.4787 -6.4787 -2.5771 -2.5771 -2.5255 -2.5255 -1.4054 -1.4054 -1.3031 -1.3031 -1.2467 -1.2467 -1.2374 -1.2374 -1.0930 -1.0930 -1.0524 -1.0524 -0.7240 -0.7240 -0.7164 -0.7164 -0.1258 -0.1258 -0.0956 -0.0956 0.4312 0.4312 0.5262 0.5262 0.6284 0.6284 0.6410 0.6410 0.6518 0.6518 0.6554 0.6554 0.7596 0.7596 0.8212 0.8212 1.2411 1.2411 1.3001 1.3001 1.3497 1.3497 1.3724 1.3724 1.4616 1.4616 1.5602 1.5602 1.6408 1.6408 1.6718 1.6718 1.8506 1.8506 1.8515 1.8515 3.2869 3.2869 3.3206 3.3206 3.3357 3.3357 3.3578 3.3578 3.4567 3.4567 3.4941 3.4941 3.7927 3.7927 3.8367 3.8367 4.1258 4.1258 4.1508 4.1508 4.2363 4.2363 4.2398 4.2398 4.3912 4.3912 4.3958 4.3958 6.6641 6.6641 6.6673 6.6673 10.0134 10.0134 10.3755 10.3755 10.7398 10.7398 10.8613 10.8613 11.1252 11.1252 11.4036 11.4036 11.9289 11.9289 12.1587 12.1587 12.3598 12.3598 12.4799 12.4799 12.7423 12.7423 12.9940 12.9941 13.0284 13.0284 13.2938 13.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 27758 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1425 -43.1425 -43.1425 -43.1425 -23.1984 -23.1984 -23.1850 -23.1850 -23.1728 -23.1728 -23.1667 -23.1667 -17.6948 -17.6948 -17.6921 -17.6921 -17.4761 -17.4761 -17.4759 -17.4759 -17.4006 -17.4006 -17.3965 -17.3965 -17.3751 -17.3751 -17.3738 -17.3738 -14.9638 -14.9638 -14.9535 -14.9535 -13.6338 -13.6338 -13.6305 -13.6305 -6.9583 -6.9583 -6.9377 -6.9377 -6.8738 -6.8738 -6.8547 -6.8547 -6.7244 -6.7244 -6.7076 -6.7076 -6.6539 -6.6539 -6.6170 -6.6170 -6.5826 -6.5826 -6.5740 -6.5740 -6.5097 -6.5097 -6.4832 -6.4832 -2.6138 -2.6138 -2.5838 -2.5838 -1.4457 -1.4457 -1.3906 -1.3906 -1.2889 -1.2889 -1.2691 -1.2691 -1.1467 -1.1467 -1.1315 -1.1315 -0.7877 -0.7877 -0.7706 -0.7706 -0.0527 -0.0527 -0.0245 -0.0245 0.5020 0.5020 0.5305 0.5305 0.5563 0.5563 0.5722 0.5722 0.6923 0.6923 0.7075 0.7075 0.8156 0.8156 0.9788 0.9788 1.0824 1.0824 1.2569 1.2569 1.4297 1.4297 1.4644 1.4644 1.4986 1.4986 1.5110 1.5110 1.5375 1.5375 1.5495 1.5495 1.9654 1.9654 1.9684 1.9684 3.2994 3.2994 3.3616 3.3616 3.4653 3.4653 3.5271 3.5271 3.7168 3.7168 3.7252 3.7252 3.8394 3.8394 3.8649 3.8649 4.1099 4.1099 4.1173 4.1173 4.2484 4.2484 4.2517 4.2517 4.3655 4.3655 4.3755 4.3755 6.7493 6.7493 6.7503 6.7503 9.5018 9.5018 9.8639 9.8639 10.2862 10.2862 10.6747 10.6747 11.5275 11.5275 11.6471 11.6471 11.8100 11.8100 11.8499 11.8499 12.1170 12.1170 12.2126 12.2126 12.2320 12.2320 12.3298 12.3298 12.6572 12.6572 12.7093 12.7093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2931 ( 27743 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1425 -43.1425 -43.1425 -43.1425 -23.1982 -23.1982 -23.1849 -23.1849 -23.1728 -23.1728 -23.1667 -23.1667 -17.6929 -17.6929 -17.6902 -17.6902 -17.4816 -17.4816 -17.4816 -17.4816 -17.4017 -17.4017 -17.3983 -17.3983 -17.3715 -17.3715 -17.3681 -17.3681 -14.9568 -14.9568 -14.9467 -14.9467 -13.6452 -13.6452 -13.6417 -13.6417 -6.9567 -6.9567 -6.9345 -6.9345 -6.8760 -6.8760 -6.8559 -6.8559 -6.7230 -6.7230 -6.7042 -6.7042 -6.6565 -6.6565 -6.6169 -6.6169 -6.5827 -6.5827 -6.5732 -6.5732 -6.5102 -6.5102 -6.4835 -6.4835 -2.5976 -2.5976 -2.5699 -2.5699 -1.4413 -1.4413 -1.3897 -1.3897 -1.2688 -1.2688 -1.2539 -1.2539 -1.1279 -1.1279 -1.1125 -1.1125 -0.7467 -0.7467 -0.7405 -0.7405 -0.0207 -0.0207 -0.0023 -0.0023 0.5141 0.5141 0.5415 0.5415 0.5568 0.5568 0.6112 0.6112 0.6830 0.6830 0.6926 0.6926 0.8272 0.8272 0.9785 0.9785 1.1163 1.1163 1.2732 1.2732 1.4093 1.4093 1.4189 1.4189 1.4292 1.4292 1.4738 1.4738 1.5270 1.5270 1.5522 1.5522 1.9177 1.9177 1.9207 1.9207 3.2925 3.2925 3.3570 3.3570 3.4664 3.4664 3.5204 3.5204 3.5268 3.5268 3.5494 3.5494 3.8369 3.8369 3.8648 3.8648 4.1238 4.1238 4.1344 4.1344 4.2495 4.2495 4.2558 4.2558 4.3779 4.3779 4.3880 4.3880 6.7057 6.7057 6.7094 6.7094 9.6858 9.6858 9.9874 9.9874 10.4145 10.4145 10.8012 10.8012 11.3568 11.3568 11.4727 11.4727 11.9782 11.9782 12.1776 12.1776 12.2717 12.2717 12.3732 12.3732 12.4928 12.4928 12.6698 12.6698 12.6820 12.6820 12.8093 12.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5862 ( 27756 PWs) bands (ev): -79.1635 -79.1635 -79.1635 -79.1635 -48.0291 -48.0291 -48.0291 -48.0291 -43.8510 -43.8510 -43.8510 -43.8510 -43.1425 -43.1425 -43.1425 -43.1425 -23.1981 -23.1981 -23.1848 -23.1848 -23.1728 -23.1728 -23.1667 -23.1667 -17.6937 -17.6937 -17.6854 -17.6854 -17.4872 -17.4872 -17.4868 -17.4868 -17.4041 -17.4041 -17.3987 -17.3987 -17.3658 -17.3658 -17.3653 -17.3653 -14.9498 -14.9498 -14.9398 -14.9398 -13.6566 -13.6566 -13.6529 -13.6529 -6.9553 -6.9553 -6.9310 -6.9310 -6.8783 -6.8783 -6.8569 -6.8569 -6.7222 -6.7222 -6.7005 -6.7005 -6.6593 -6.6593 -6.6167 -6.6167 -6.5827 -6.5827 -6.5724 -6.5724 -6.5107 -6.5107 -6.4837 -6.4837 -2.5820 -2.5820 -2.5565 -2.5565 -1.4352 -1.4352 -1.3885 -1.3885 -1.2662 -1.2662 -1.2571 -1.2571 -1.0855 -1.0855 -1.0743 -1.0743 -0.7136 -0.7136 -0.7076 -0.7076 0.0196 0.0196 0.0471 0.0471 0.4660 0.4660 0.5368 0.5368 0.6263 0.6263 0.6412 0.6412 0.6625 0.6625 0.6926 0.6926 0.8329 0.8329 0.9763 0.9763 1.1422 1.1422 1.2840 1.2840 1.3088 1.3088 1.3429 1.3429 1.4198 1.4198 1.4788 1.4788 1.5359 1.5359 1.5683 1.5683 1.8626 1.8626 1.8654 1.8654 3.2791 3.2791 3.3195 3.3195 3.3314 3.3314 3.3655 3.3655 3.4797 3.4797 3.5504 3.5504 3.8400 3.8400 3.8651 3.8651 4.1340 4.1340 4.1474 4.1474 4.2543 4.2543 4.2568 4.2568 4.3925 4.3925 4.4029 4.4029 6.6641 6.6641 6.6699 6.6699 9.8946 9.8946 10.1277 10.1277 10.7032 10.7032 10.9735 10.9735 11.0703 11.0703 11.1672 11.1672 12.0982 12.0982 12.3560 12.3560 12.3753 12.3753 12.5064 12.5064 12.9022 12.9023 12.9085 12.9085 13.1693 13.1694 13.1827 13.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0936 ev ! total energy = -1321.50029169 Ry Harris-Foulkes estimate = -1321.50029168 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -783.52554844 Ry hartree contribution = 464.54881741 Ry xc contribution = -215.81466630 Ry ewald contribution = -786.70889436 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsK2PdF5.save init_run : 5.00s CPU 5.29s WALL ( 1 calls) electrons : 138.71s CPU 141.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.68s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 119.52s CPU 120.29s WALL ( 9 calls) sum_band : 15.24s CPU 16.42s WALL ( 9 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.20s CPU 0.20s WALL ( 10 calls) newd : 3.82s CPU 5.07s WALL ( 10 calls) mix_rho : 0.15s CPU 0.15s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.33s WALL ( 171 calls) cegterg : 113.11s CPU 113.84s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.83s WALL ( 81 calls) addusdens : 1.45s CPU 2.50s WALL ( 9 calls) Called by *egterg: h_psi : 65.03s CPU 65.68s WALL ( 461 calls) s_psi : 6.66s CPU 6.66s WALL ( 461 calls) g_psi : 0.12s CPU 0.13s WALL ( 371 calls) cdiaghg : 27.04s CPU 27.18s WALL ( 452 calls) cegterg:over : 6.40s CPU 6.42s WALL ( 371 calls) cegterg:upda : 5.38s CPU 5.34s WALL ( 371 calls) cegterg:last : 1.91s CPU 1.91s WALL ( 81 calls) cdiaghg:chol : 1.34s CPU 1.33s WALL ( 452 calls) cdiaghg:inve : 1.04s CPU 1.06s WALL ( 452 calls) cdiaghg:para : 2.09s CPU 2.18s WALL ( 904 calls) Called by h_psi: h_psi:vloc : 49.78s CPU 50.50s WALL ( 461 calls) h_psi:vnl : 14.90s CPU 14.85s WALL ( 461 calls) add_vuspsi : 7.69s CPU 7.71s WALL ( 461 calls) General routines calbec : 9.70s CPU 9.63s WALL ( 542 calls) fft : 0.53s CPU 0.52s WALL ( 294 calls) ffts : 0.04s CPU 0.05s WALL ( 76 calls) fftw : 55.20s CPU 56.02s WALL ( 200288 calls) interpolate : 0.19s CPU 0.18s WALL ( 76 calls) Parallel routines fft_scatter : 34.16s CPU 34.63s WALL ( 200658 calls) PWSCF : 2m33.90s CPU 2m40.05s WALL This run was terminated on: 14:15:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=