Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:33 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 54 14 3799 3670 506 Max 56 55 15 3806 3691 515 Sum 4011 3911 1055 273801 265063 36735 bravais-lattice index = 14 lattice parameter (alat) = 9.7916 a.u. unit-cell volume = 2742.0292 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.791615 celldm(2)= 1.604034 celldm(3)= 1.820940 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 1.604034 0.000000 ) a(3) = ( 0.000000 0.000000 1.820940 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.623428 -0.000000 ) b(3) = ( 0.000000 0.000000 0.549167 ) PseudoPot. # 1 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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8020168 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9104699 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8020168 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9104699 ) isym = 4 180 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 ) 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 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8020168 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9104699 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8020168 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9104699 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1830556), wk = 0.0444444 k( 3) = ( 0.0000000 0.2078094 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2078094 0.1830556), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1830556), wk = 0.0888889 k( 7) = ( 0.2000000 0.2078094 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2078094 0.1830556), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1830556), wk = 0.0888889 k( 11) = ( 0.4000000 0.2078094 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2078094 0.1830556), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 273801 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 265063 G-vectors FFT dimensions: ( 60, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.76 Mb ( 928, 124) NL pseudopotentials 3.51 Mb ( 464, 496) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3806) G-vector shells 0.01 Mb ( 1931) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.02 Mb ( 928, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.88 Mb ( 496, 2, 124) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.77158, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 110.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 25.8 secs total energy = -489.82021482 Ry Harris-Foulkes estimate = -493.69433154 Ry estimated scf accuracy < 4.96884179 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 4.7 total cpu time spent up to now is 44.0 secs total energy = -490.62523478 Ry Harris-Foulkes estimate = -492.86441052 Ry estimated scf accuracy < 4.42748209 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 2.0 total cpu time spent up to now is 57.1 secs total energy = -491.78098282 Ry Harris-Foulkes estimate = -491.83650058 Ry estimated scf accuracy < 0.13740852 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 5.4 total cpu time spent up to now is 74.9 secs total energy = -491.81221797 Ry Harris-Foulkes estimate = -491.81334713 Ry estimated scf accuracy < 0.00570817 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 8.8 total cpu time spent up to now is 97.0 secs total energy = -491.81378146 Ry Harris-Foulkes estimate = -491.81413845 Ry estimated scf accuracy < 0.00088247 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-07, avg # of iterations = 2.3 total cpu time spent up to now is 111.4 secs total energy = -491.81388828 Ry Harris-Foulkes estimate = -491.81391751 Ry estimated scf accuracy < 0.00006178 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 127.2 secs total energy = -491.81390458 Ry Harris-Foulkes estimate = -491.81390625 Ry estimated scf accuracy < 0.00000479 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 144.2 secs total energy = -491.81390671 Ry Harris-Foulkes estimate = -491.81390667 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 4.0 total cpu time spent up to now is 162.9 secs total energy = -491.81390685 Ry Harris-Foulkes estimate = -491.81390686 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 178.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33145 PWs) bands (ev): -24.7597 -24.7597 -24.7587 -24.7587 -24.7419 -24.7419 -24.7418 -24.7418 -15.1910 -15.1910 -15.1388 -15.1388 -15.1378 -15.1378 -15.0823 -15.0823 -8.5845 -8.5845 -8.5459 -8.5459 -8.5280 -8.5280 -8.4748 -8.4748 -8.3629 -8.3629 -8.3283 -8.3283 -8.3099 -8.3099 -8.2550 -8.2550 -8.2324 -8.2324 -8.1926 -8.1926 -8.1828 -8.1828 -8.1655 -8.1655 -7.4541 -7.4541 -7.3798 -7.3798 -7.3056 -7.3056 -7.2513 -7.2513 -4.1117 -4.1117 -3.9943 -3.9943 -3.9482 -3.9482 -3.8443 -3.8443 -2.8378 -2.8378 -2.7395 -2.7395 -2.6437 -2.6437 -2.6396 -2.6396 -2.4711 -2.4711 -2.3828 -2.3828 -2.2937 -2.2937 -2.2818 -2.2818 1.8881 1.8881 1.8984 1.8984 2.2317 2.2317 2.4169 2.4169 2.9383 2.9383 2.9882 2.9882 3.1383 3.1383 3.2125 3.2125 3.2854 3.2854 3.3572 3.3572 3.4851 3.4851 3.5009 3.5009 3.6174 3.6174 3.9967 3.9967 4.5591 4.5591 4.5982 4.5982 7.9772 7.9772 8.0817 8.0817 8.1651 8.1651 8.4605 8.4605 8.7010 8.7010 8.8160 8.8160 9.0067 9.0067 9.0205 9.0205 9.1193 9.1194 9.2123 9.2123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1831 ( 33159 PWs) bands (ev): -24.7595 -24.7595 -24.7590 -24.7590 -24.7419 -24.7419 -24.7418 -24.7418 -15.1846 -15.1846 -15.1660 -15.1660 -15.1098 -15.1098 -15.0894 -15.0894 -8.5767 -8.5767 -8.5536 -8.5536 -8.5150 -8.5150 -8.4865 -8.4865 -8.3513 -8.3513 -8.3342 -8.3342 -8.2931 -8.2931 -8.2648 -8.2648 -8.2259 -8.2259 -8.2001 -8.2001 -8.1858 -8.1858 -8.1830 -8.1830 -7.4174 -7.4174 -7.3509 -7.3509 -7.3378 -7.3378 -7.2807 -7.2807 -4.0907 -4.0907 -4.0394 -4.0394 -3.9051 -3.9051 -3.8608 -3.8608 -2.8079 -2.8079 -2.7550 -2.7550 -2.6592 -2.6592 -2.6369 -2.6369 -2.4532 -2.4532 -2.4081 -2.4081 -2.2866 -2.2866 -2.2809 -2.2809 1.8810 1.8810 1.8876 1.8876 2.2861 2.2861 2.3772 2.3772 3.0152 3.0152 3.0362 3.0362 3.0921 3.0921 3.1793 3.1793 3.2112 3.2112 3.2154 3.2154 3.5244 3.5244 3.5411 3.5411 3.7988 3.7988 3.9572 3.9572 4.5426 4.5426 4.5667 4.5667 8.1355 8.1355 8.1696 8.1696 8.2527 8.2527 8.5005 8.5005 8.5321 8.5321 8.7891 8.7891 8.8441 8.8441 8.9711 8.9711 9.0865 9.0865 9.1111 9.1111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2078-0.0000 ( 33065 PWs) bands (ev): -24.7594 -24.7594 -24.7589 -24.7589 -24.7419 -24.7419 -24.7419 -24.7419 -15.1779 -15.1779 -15.1513 -15.1513 -15.1248 -15.1248 -15.0966 -15.0966 -8.5792 -8.5792 -8.5611 -8.5611 -8.5084 -8.5084 -8.4838 -8.4838 -8.3541 -8.3541 -8.3397 -8.3397 -8.2852 -8.2852 -8.2561 -8.2561 -8.2311 -8.2311 -8.2060 -8.2060 -8.1802 -8.1802 -8.1732 -8.1732 -7.4464 -7.4464 -7.4142 -7.4142 -7.2783 -7.2783 -7.2561 -7.2561 -4.0807 -4.0807 -4.0226 -4.0226 -3.9134 -3.9134 -3.8631 -3.8631 -2.7930 -2.7930 -2.7454 -2.7454 -2.6237 -2.6237 -2.5628 -2.5628 -2.4705 -2.4705 -2.4305 -2.4305 -2.3963 -2.3963 -2.3200 -2.3200 1.9634 1.9634 2.0409 2.0409 2.1418 2.1418 2.2935 2.2935 2.9601 2.9601 2.9678 2.9678 3.1308 3.1308 3.1699 3.1699 3.2430 3.2430 3.3077 3.3077 3.4064 3.4064 3.4666 3.4666 3.9967 3.9967 4.1402 4.1402 4.3984 4.3984 4.4455 4.4455 8.2390 8.2390 8.2938 8.2938 8.4168 8.4168 8.4695 8.4695 8.7131 8.7131 8.8812 8.8812 8.8932 8.8932 8.9018 8.9018 8.9205 8.9205 9.0579 9.0580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2078 0.1831 ( 33099 PWs) bands (ev): -24.7593 -24.7593 -24.7591 -24.7591 -24.7419 -24.7419 -24.7419 -24.7419 -15.1739 -15.1739 -15.1622 -15.1622 -15.1134 -15.1134 -15.1009 -15.1009 -8.5673 -8.5673 -8.5519 -8.5519 -8.5134 -8.5134 -8.4958 -8.4958 -8.3438 -8.3438 -8.3341 -8.3341 -8.2862 -8.2862 -8.2683 -8.2683 -8.2257 -8.2257 -8.2118 -8.2118 -8.1847 -8.1847 -8.1834 -8.1834 -7.4144 -7.4144 -7.3914 -7.3914 -7.3012 -7.3012 -7.2828 -7.2828 -4.0664 -4.0664 -4.0377 -4.0377 -3.8983 -3.8983 -3.8735 -3.8735 -2.7786 -2.7786 -2.7549 -2.7549 -2.6056 -2.6056 -2.5739 -2.5739 -2.4717 -2.4717 -2.4528 -2.4528 -2.3702 -2.3702 -2.3352 -2.3352 1.9761 1.9761 2.0133 2.0133 2.1859 2.1859 2.2595 2.2595 2.9412 2.9412 2.9856 2.9856 3.0734 3.0734 3.1448 3.1448 3.3008 3.3008 3.3629 3.3629 3.4165 3.4165 3.4546 3.4546 4.0416 4.0416 4.1146 4.1146 4.3908 4.3908 4.4192 4.4192 8.3018 8.3018 8.3143 8.3143 8.4700 8.4700 8.5831 8.5831 8.6053 8.6053 8.7759 8.7759 8.9084 8.9085 8.9542 8.9543 9.0476 9.0477 9.0636 9.0637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 33154 PWs) bands (ev): -24.7578 -24.7578 -24.7569 -24.7569 -24.7434 -24.7434 -24.7433 -24.7433 -15.1837 -15.1837 -15.1414 -15.1414 -15.1299 -15.1299 -15.0849 -15.0849 -8.6023 -8.6023 -8.5707 -8.5707 -8.5163 -8.5163 -8.4961 -8.4961 -8.3941 -8.3941 -8.3128 -8.3128 -8.2880 -8.2880 -8.2641 -8.2641 -8.2196 -8.2196 -8.2029 -8.2029 -8.1892 -8.1892 -8.1654 -8.1654 -7.4382 -7.4382 -7.3591 -7.3591 -7.2984 -7.2984 -7.2630 -7.2630 -4.1092 -4.1092 -3.9940 -3.9940 -3.9829 -3.9829 -3.8605 -3.8605 -2.8290 -2.8290 -2.7723 -2.7723 -2.6818 -2.6818 -2.6495 -2.6495 -2.4858 -2.4858 -2.4462 -2.4462 -2.3002 -2.3002 -2.2558 -2.2558 1.9559 1.9559 1.9886 1.9886 2.0358 2.0358 2.1656 2.1656 3.0937 3.0937 3.1005 3.1005 3.2578 3.2578 3.2695 3.2695 3.3307 3.3307 3.3374 3.3374 3.3800 3.3800 3.4433 3.4433 3.9871 3.9871 4.2875 4.2875 4.4516 4.4516 4.4789 4.4789 8.2132 8.2132 8.2485 8.2485 8.3058 8.3058 8.4848 8.4848 8.5373 8.5373 8.6572 8.6572 8.8637 8.8637 9.0400 9.0400 9.1554 9.1555 9.4796 9.4797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1831 ( 33153 PWs) bands (ev): -24.7576 -24.7576 -24.7571 -24.7571 -24.7434 -24.7434 -24.7433 -24.7433 -15.1779 -15.1779 -15.1612 -15.1612 -15.1095 -15.1095 -15.0914 -15.0914 -8.5941 -8.5941 -8.5759 -8.5759 -8.5123 -8.5123 -8.5033 -8.5033 -8.3758 -8.3758 -8.3239 -8.3239 -8.2831 -8.2831 -8.2638 -8.2638 -8.2191 -8.2191 -8.2042 -8.2042 -8.1917 -8.1917 -8.1777 -8.1777 -7.4053 -7.4053 -7.3416 -7.3416 -7.3276 -7.3276 -7.2841 -7.2841 -4.0930 -4.0930 -4.0435 -4.0435 -3.9331 -3.9331 -3.8746 -3.8746 -2.8139 -2.8139 -2.7760 -2.7760 -2.6833 -2.6833 -2.6580 -2.6580 -2.4792 -2.4792 -2.4503 -2.4503 -2.3000 -2.3000 -2.2571 -2.2571 1.9677 1.9677 1.9846 1.9846 2.0655 2.0655 2.1309 2.1309 3.1202 3.1202 3.1632 3.1632 3.1865 3.1865 3.2592 3.2592 3.2903 3.2903 3.3130 3.3130 3.4128 3.4128 3.4288 3.4288 4.0889 4.0889 4.2346 4.2346 4.4443 4.4443 4.4619 4.4619 8.1808 8.1808 8.2807 8.2807 8.3762 8.3762 8.3881 8.3881 8.6064 8.6064 8.8552 8.8552 8.8649 8.8649 8.9857 8.9857 9.1348 9.1348 9.2639 9.2639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2078-0.0000 ( 33155 PWs) bands (ev): -24.7576 -24.7576 -24.7571 -24.7571 -24.7434 -24.7434 -24.7433 -24.7433 -15.1704 -15.1704 -15.1435 -15.1435 -15.1274 -15.1274 -15.0992 -15.0992 -8.6062 -8.6062 -8.5593 -8.5593 -8.5205 -8.5205 -8.5032 -8.5032 -8.3903 -8.3903 -8.3044 -8.3044 -8.2853 -8.2853 -8.2668 -8.2668 -8.2166 -8.2166 -8.2120 -8.2120 -8.1847 -8.1847 -8.1717 -8.1717 -7.4245 -7.4245 -7.3887 -7.3887 -7.2811 -7.2811 -7.2615 -7.2615 -4.0918 -4.0918 -4.0094 -4.0094 -3.9448 -3.9448 -3.8852 -3.8852 -2.8181 -2.8181 -2.7401 -2.7401 -2.6540 -2.6540 -2.5719 -2.5719 -2.5147 -2.5147 -2.4538 -2.4538 -2.3988 -2.3988 -2.3253 -2.3253 1.9655 1.9655 2.0082 2.0082 2.0544 2.0544 2.1459 2.1459 3.0752 3.0752 3.0881 3.0881 3.2675 3.2675 3.3073 3.3073 3.3327 3.3327 3.3394 3.3394 3.3970 3.3970 3.4303 3.4303 4.1072 4.1072 4.2920 4.2920 4.3368 4.3368 4.3934 4.3934 8.2131 8.2131 8.2584 8.2584 8.4541 8.4541 8.5137 8.5137 8.6366 8.6366 8.9996 8.9996 9.0232 9.0232 9.1137 9.1137 9.1296 9.1296 9.3505 9.3505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2078 0.1831 ( 33121 PWs) bands (ev): -24.7574 -24.7574 -24.7572 -24.7572 -24.7434 -24.7434 -24.7433 -24.7433 -15.1666 -15.1666 -15.1553 -15.1553 -15.1153 -15.1153 -15.1033 -15.1033 -8.5904 -8.5904 -8.5642 -8.5642 -8.5202 -8.5202 -8.5128 -8.5128 -8.3701 -8.3701 -8.3246 -8.3246 -8.2799 -8.2799 -8.2690 -8.2690 -8.2181 -8.2181 -8.2105 -8.2105 -8.1861 -8.1861 -8.1792 -8.1792 -7.3971 -7.3971 -7.3725 -7.3725 -7.3013 -7.3013 -7.2844 -7.2844 -4.0730 -4.0730 -4.0308 -4.0308 -3.9295 -3.9295 -3.8942 -3.8942 -2.7958 -2.7958 -2.7560 -2.7560 -2.6392 -2.6392 -2.5951 -2.5951 -2.5087 -2.5087 -2.4661 -2.4661 -2.3814 -2.3814 -2.3352 -2.3352 1.9906 1.9906 2.0172 2.0172 2.0702 2.0702 2.1196 2.1196 3.0606 3.0606 3.0887 3.0887 3.2187 3.2187 3.2676 3.2676 3.3588 3.3588 3.3869 3.3869 3.3999 3.3999 3.4234 3.4234 4.1606 4.1606 4.2526 4.2526 4.3426 4.3426 4.3749 4.3749 8.2504 8.2504 8.2897 8.2897 8.4293 8.4293 8.4601 8.4601 8.6901 8.6901 8.8770 8.8770 8.9980 8.9980 9.0787 9.0787 9.2238 9.2238 9.2790 9.2790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 33142 PWs) bands (ev): -24.7530 -24.7530 -24.7524 -24.7524 -24.7475 -24.7475 -24.7472 -24.7472 -15.1669 -15.1669 -15.1507 -15.1507 -15.1117 -15.1117 -15.0945 -15.0945 -8.6138 -8.6138 -8.6029 -8.6029 -8.5354 -8.5354 -8.5275 -8.5275 -8.3763 -8.3763 -8.3276 -8.3276 -8.2802 -8.2802 -8.2650 -8.2650 -8.2230 -8.2230 -8.2124 -8.2124 -8.1861 -8.1861 -8.1702 -8.1702 -7.3848 -7.3848 -7.3233 -7.3233 -7.3089 -7.3089 -7.2862 -7.2862 -4.1018 -4.1018 -4.0601 -4.0601 -3.9578 -3.9578 -3.9034 -3.9034 -2.8423 -2.8423 -2.8347 -2.8347 -2.6779 -2.6779 -2.6269 -2.6269 -2.5749 -2.5749 -2.5413 -2.5413 -2.2760 -2.2760 -2.2498 -2.2498 1.7266 1.7266 1.8222 1.8222 2.2135 2.2135 2.2854 2.2854 3.1849 3.1849 3.2283 3.2283 3.2422 3.2422 3.2536 3.2536 3.3215 3.3215 3.3560 3.3560 3.4669 3.4669 3.4723 3.4723 4.2820 4.2820 4.2899 4.2899 4.5556 4.5556 4.6571 4.6571 7.9898 7.9898 8.0823 8.0823 8.2505 8.2505 8.4015 8.4015 8.8871 8.8871 8.8980 8.8980 9.0971 9.0971 9.1470 9.1470 9.1619 9.1619 9.5012 9.5012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1831 ( 33129 PWs) bands (ev): -24.7529 -24.7529 -24.7526 -24.7526 -24.7474 -24.7474 -24.7473 -24.7473 -15.1638 -15.1638 -15.1560 -15.1560 -15.1062 -15.1062 -15.0979 -15.0979 -8.6052 -8.6052 -8.5990 -8.5990 -8.5433 -8.5433 -8.5384 -8.5384 -8.3614 -8.3614 -8.3137 -8.3137 -8.3017 -8.3017 -8.2705 -8.2705 -8.2173 -8.2173 -8.2121 -8.2121 -8.1809 -8.1809 -8.1721 -8.1721 -7.3683 -7.3683 -7.3348 -7.3348 -7.3098 -7.3098 -7.2980 -7.2980 -4.0986 -4.0986 -4.0746 -4.0746 -3.9425 -3.9425 -3.9089 -3.9089 -2.8623 -2.8623 -2.8386 -2.8386 -2.6651 -2.6651 -2.6433 -2.6433 -2.5412 -2.5412 -2.5257 -2.5257 -2.2815 -2.2815 -2.2523 -2.2523 1.7278 1.7278 1.7743 1.7743 2.2583 2.2583 2.2943 2.2943 3.1710 3.1710 3.1940 3.1940 3.2189 3.2189 3.2416 3.2416 3.3487 3.3487 3.3877 3.3877 3.4686 3.4686 3.4726 3.4726 4.2697 4.2697 4.2767 4.2767 4.5903 4.5903 4.6387 4.6387 7.9724 7.9724 7.9768 7.9768 8.2608 8.2608 8.2669 8.2669 9.0365 9.0365 9.0709 9.0709 9.0946 9.0946 9.1356 9.1356 9.3249 9.3249 9.5544 9.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2078-0.0000 ( 33162 PWs) bands (ev): -24.7529 -24.7529 -24.7526 -24.7526 -24.7474 -24.7474 -24.7473 -24.7473 -15.1533 -15.1533 -15.1368 -15.1368 -15.1257 -15.1257 -15.1087 -15.1087 -8.6161 -8.6161 -8.5867 -8.5867 -8.5516 -8.5516 -8.5396 -8.5396 -8.3716 -8.3716 -8.3221 -8.3221 -8.2859 -8.2859 -8.2699 -8.2699 -8.2108 -8.2108 -8.2033 -8.2033 -8.1862 -8.1862 -8.1795 -8.1795 -7.3680 -7.3680 -7.3331 -7.3331 -7.3080 -7.3080 -7.2845 -7.2845 -4.0746 -4.0746 -4.0189 -4.0189 -3.9785 -3.9785 -3.9374 -3.9374 -2.8032 -2.8032 -2.7643 -2.7643 -2.6965 -2.6965 -2.6255 -2.6255 -2.5572 -2.5572 -2.5027 -2.5027 -2.3941 -2.3941 -2.3583 -2.3583 1.8577 1.8577 1.9437 1.9437 2.1330 2.1330 2.1471 2.1471 3.2125 3.2125 3.2382 3.2382 3.2488 3.2488 3.2837 3.2837 3.3050 3.3050 3.3854 3.3854 3.4130 3.4130 3.4415 3.4415 4.3392 4.3392 4.3720 4.3720 4.4777 4.4777 4.5599 4.5599 8.1596 8.1597 8.3006 8.3006 8.3036 8.3036 8.6142 8.6142 8.7479 8.7479 8.8587 8.8587 9.0001 9.0001 9.1658 9.1658 9.2738 9.2738 9.5320 9.5320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2078 0.1831 ( 33140 PWs) bands (ev): -24.7528 -24.7528 -24.7526 -24.7526 -24.7474 -24.7474 -24.7473 -24.7473 -15.1507 -15.1507 -15.1435 -15.1435 -15.1189 -15.1189 -15.1115 -15.1115 -8.6035 -8.6035 -8.5860 -8.5860 -8.5584 -8.5584 -8.5492 -8.5492 -8.3533 -8.3533 -8.3091 -8.3091 -8.3051 -8.3051 -8.2781 -8.2781 -8.2077 -8.2077 -8.2038 -8.2038 -8.1847 -8.1847 -8.1811 -8.1811 -7.3548 -7.3548 -7.3345 -7.3345 -7.3121 -7.3121 -7.2982 -7.2982 -4.0639 -4.0639 -4.0326 -4.0326 -3.9713 -3.9713 -3.9433 -3.9433 -2.8040 -2.8040 -2.7861 -2.7861 -2.6677 -2.6677 -2.6273 -2.6273 -2.5524 -2.5524 -2.5135 -2.5135 -2.3830 -2.3830 -2.3565 -2.3565 1.8681 1.8681 1.9108 1.9108 2.1504 2.1504 2.1600 2.1600 3.2026 3.2026 3.2342 3.2342 3.2651 3.2651 3.2804 3.2804 3.3215 3.3215 3.3570 3.3570 3.4082 3.4082 3.4182 3.4182 4.3429 4.3429 4.3620 4.3620 4.5070 4.5070 4.5456 4.5456 8.1363 8.1363 8.1745 8.1745 8.3382 8.3382 8.4399 8.4399 8.8941 8.8941 8.9086 8.9086 8.9975 8.9975 9.0769 9.0769 9.5335 9.5335 9.6155 9.6155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.3391 ev ! total energy = -491.81390686 Ry Harris-Foulkes estimate = -491.81390686 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.48449009 Ry hartree contribution = 102.36779486 Ry xc contribution = -107.26850261 Ry ewald contribution = -358.42870901 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsKC2.save init_run : 6.07s CPU 6.28s WALL ( 1 calls) electrons : 165.12s CPU 169.02s WALL ( 1 calls) Called by init_run: wfcinit : 5.19s CPU 5.29s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 142.46s CPU 145.47s WALL ( 10 calls) sum_band : 17.65s CPU 18.08s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.13s WALL ( 11 calls) newd : 4.69s CPU 5.13s WALL ( 11 calls) mix_rho : 0.12s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.57s WALL ( 252 calls) cegterg : 132.38s CPU 135.27s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.79s WALL ( 120 calls) addusdens : 0.48s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 92.60s CPU 93.57s WALL ( 601 calls) s_psi : 7.60s CPU 7.67s WALL ( 601 calls) g_psi : 0.16s CPU 0.16s WALL ( 469 calls) cdiaghg : 20.78s CPU 20.94s WALL ( 589 calls) cegterg:over : 6.28s CPU 6.25s WALL ( 469 calls) cegterg:upda : 5.22s CPU 5.18s WALL ( 469 calls) cegterg:last : 1.69s CPU 1.73s WALL ( 120 calls) cdiaghg:chol : 0.86s CPU 0.93s WALL ( 589 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 589 calls) cdiaghg:para : 1.34s CPU 1.50s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 73.19s CPU 74.06s WALL ( 601 calls) h_psi:vnl : 19.12s CPU 19.18s WALL ( 601 calls) add_vuspsi : 10.20s CPU 10.30s WALL ( 601 calls) General routines calbec : 11.89s CPU 11.84s WALL ( 721 calls) fft : 0.38s CPU 0.40s WALL ( 325 calls) ffts : 0.08s CPU 0.09s WALL ( 84 calls) fftw : 82.35s CPU 83.27s WALL ( 204792 calls) interpolate : 0.20s CPU 0.20s WALL ( 84 calls) Parallel routines fft_scatter : 46.18s CPU 46.36s WALL ( 205201 calls) PWSCF : 3m 1.31s CPU 3m 8.82s WALL This run was terminated on: 4:27:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=