Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:34 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 95 28 7 9809 1550 217 Max 96 29 8 9820 1587 226 Sum 6903 2029 553 706715 112739 15915 bravais-lattice index = 14 lattice parameter (alat) = 11.6256 a.u. unit-cell volume = 2591.0206 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.625594 celldm(2)= 1.005527 celldm(3)= 1.639954 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 1.005527 0.000000 ) a(3) = ( 0.000000 0.000000 1.639954 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.994504 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609773 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) K 9.00 39.09830 K( 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 ) ( 0.5027633 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8199772 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 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 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5027633 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8199772 ) 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 ) ( 0.5027633 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8199772 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 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 = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5027633 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8199772 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2032577), wk = 0.0740741 k( 3) = ( 0.0000000 0.3315012 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3315012 0.2032577), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2032577), wk = 0.1481481 k( 7) = ( 0.3333333 0.3315012 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3315012 0.2032577), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 706715 G-vectors FFT dimensions: ( 96, 96, 160) Smooth grid: 112739 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 396, 202) NL pseudopotentials 1.57 Mb ( 198, 520) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 9812) G-vector shells 0.04 Mb ( 4902) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.88 Mb ( 396, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.21 Mb ( 520, 2, 202) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 167.83387, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 82.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 24.3 secs total energy = -1127.82128310 Ry Harris-Foulkes estimate = -1132.69116658 Ry estimated scf accuracy < 6.24312334 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.5 total cpu time spent up to now is 41.3 secs total energy = -1126.94162032 Ry Harris-Foulkes estimate = -1135.95089141 Ry estimated scf accuracy < 25.01519410 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.1 total cpu time spent up to now is 54.8 secs total energy = -1131.39996388 Ry Harris-Foulkes estimate = -1131.45509305 Ry estimated scf accuracy < 0.20973847 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 8.0 total cpu time spent up to now is 70.2 secs total energy = -1131.41520959 Ry Harris-Foulkes estimate = -1131.43506121 Ry estimated scf accuracy < 0.04946019 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 11.6 total cpu time spent up to now is 91.7 secs total energy = -1131.42647458 Ry Harris-Foulkes estimate = -1131.43190677 Ry estimated scf accuracy < 0.01233727 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-06, avg # of iterations = 5.5 total cpu time spent up to now is 104.3 secs total energy = -1131.42741945 Ry Harris-Foulkes estimate = -1131.42793542 Ry estimated scf accuracy < 0.00106198 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-07, avg # of iterations = 6.2 total cpu time spent up to now is 123.0 secs total energy = -1131.42776801 Ry Harris-Foulkes estimate = -1131.42778071 Ry estimated scf accuracy < 0.00003208 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 135.8 secs total energy = -1131.42777680 Ry Harris-Foulkes estimate = -1131.42777594 Ry estimated scf accuracy < 0.00000135 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 151.5 secs total energy = -1131.42777719 Ry Harris-Foulkes estimate = -1131.42777752 Ry estimated scf accuracy < 0.00000059 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 163.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14117 PWs) bands (ev): -23.3575 -23.3575 -23.3181 -23.3181 -23.3093 -23.3093 -23.2710 -23.2710 -23.2391 -23.2391 -23.2361 -23.2361 -23.2158 -23.2158 -23.2116 -23.2116 -10.0982 -10.0982 -9.9484 -9.9484 -9.9356 -9.9356 -9.9073 -9.9073 -9.8751 -9.8751 -9.8689 -9.8689 -9.7990 -9.7990 -9.7742 -9.7742 -7.2744 -7.2744 -7.2266 -7.2266 -7.2257 -7.2257 -7.1871 -7.1871 -7.1026 -7.1026 -6.9782 -6.9782 -6.9755 -6.9755 -6.8703 -6.8703 -6.8423 -6.8423 -6.8110 -6.8110 -6.7854 -6.7854 -6.7570 -6.7570 -6.7100 -6.7100 -6.6754 -6.6754 -6.6437 -6.6437 -6.6241 -6.6241 -6.5891 -6.5891 -6.5785 -6.5785 -6.5323 -6.5323 -6.5121 -6.5121 -6.5089 -6.5089 -6.4871 -6.4871 -6.4440 -6.4440 -6.4103 -6.4103 -1.3405 -1.3405 -1.3223 -1.3223 -1.1359 -1.1359 -1.1326 -1.1326 -1.0611 -1.0611 -1.0360 -1.0360 -0.9515 -0.9515 -0.9388 -0.9388 -0.6137 -0.6137 -0.6053 -0.6053 -0.4993 -0.4993 -0.4907 -0.4907 -0.4140 -0.4140 -0.3955 -0.3955 -0.3875 -0.3875 -0.3808 -0.3808 -0.3032 -0.3032 -0.2946 -0.2946 -0.0963 -0.0963 -0.0829 -0.0829 2.9821 2.9821 3.0340 3.0340 3.2264 3.2264 3.2783 3.2783 3.9147 3.9147 3.9638 3.9638 4.5244 4.5244 4.5294 4.5294 4.5671 4.5671 4.5852 4.5852 4.6477 4.6477 4.7616 4.7616 4.8045 4.8045 4.9151 4.9151 4.9267 4.9267 5.1064 5.1064 5.2026 5.2026 5.2682 5.2682 5.3356 5.3356 5.3685 5.3685 5.5277 5.5277 5.6108 5.6108 5.6663 5.6663 5.7413 5.7413 7.2161 7.2161 8.8305 8.8305 9.5089 9.5089 10.4433 10.4433 10.5458 10.5458 10.8522 10.8522 11.3763 11.3763 11.4252 11.4252 11.6285 11.6285 11.6400 11.6400 11.6633 11.6633 11.6851 11.6851 11.7984 11.7984 11.9676 11.9676 12.2045 12.2045 12.3622 12.3622 12.5062 12.5196 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2033 ( 14098 PWs) bands (ev): -23.3516 -23.3516 -23.3358 -23.3358 -23.2919 -23.2919 -23.2766 -23.2766 -23.2385 -23.2385 -23.2370 -23.2370 -23.2146 -23.2146 -23.2125 -23.2125 -10.0657 -10.0657 -9.9927 -9.9927 -9.9216 -9.9216 -9.8977 -9.8977 -9.8914 -9.8914 -9.8772 -9.8772 -9.7871 -9.7871 -9.7765 -9.7765 -7.2641 -7.2641 -7.2428 -7.2428 -7.2098 -7.2098 -7.1919 -7.1919 -7.0637 -7.0637 -6.9987 -6.9987 -6.9513 -6.9513 -6.9106 -6.9106 -6.8199 -6.8199 -6.8065 -6.8065 -6.7895 -6.7895 -6.7683 -6.7683 -6.7076 -6.7076 -6.6975 -6.6975 -6.6423 -6.6423 -6.6286 -6.6286 -6.5994 -6.5994 -6.5658 -6.5658 -6.5549 -6.5549 -6.5252 -6.5252 -6.4855 -6.4855 -6.4755 -6.4755 -6.4342 -6.4342 -6.4159 -6.4159 -1.3360 -1.3360 -1.3270 -1.3270 -1.1351 -1.1351 -1.1334 -1.1334 -1.0541 -1.0541 -1.0415 -1.0415 -0.9482 -0.9482 -0.9419 -0.9419 -0.6116 -0.6116 -0.6075 -0.6075 -0.4972 -0.4972 -0.4930 -0.4930 -0.4091 -0.4091 -0.3999 -0.3999 -0.3858 -0.3858 -0.3824 -0.3824 -0.3012 -0.3012 -0.2967 -0.2967 -0.0931 -0.0931 -0.0864 -0.0864 2.9946 2.9946 3.0205 3.0205 3.2396 3.2396 3.2657 3.2657 3.9259 3.9259 3.9503 3.9503 4.5224 4.5224 4.5245 4.5245 4.5861 4.5861 4.6153 4.6153 4.6287 4.6287 4.7162 4.7162 4.8502 4.8502 4.9124 4.9124 5.0538 5.0538 5.1050 5.1050 5.1586 5.1586 5.2685 5.2685 5.2836 5.2836 5.3216 5.3216 5.5479 5.5479 5.6237 5.6237 5.6389 5.6389 5.6532 5.6532 7.5541 7.5541 8.2648 8.2648 9.9736 9.9736 10.4067 10.4067 10.5118 10.5118 10.6976 10.6976 11.4012 11.4012 11.4250 11.4250 11.6384 11.6384 11.6660 11.6660 11.7033 11.7033 11.8138 11.8138 11.8707 11.8707 12.0241 12.0241 12.0622 12.0622 12.0721 12.0721 12.4450 12.4450 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 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 0.0000 0.0000 k = 0.0000 0.3315-0.0000 ( 14092 PWs) bands (ev): -23.3455 -23.3455 -23.3214 -23.3214 -23.3066 -23.3066 -23.2831 -23.2831 -23.2331 -23.2331 -23.2297 -23.2297 -23.2214 -23.2214 -23.2174 -23.2174 -10.1440 -10.1440 -10.1001 -10.1001 -9.8914 -9.8914 -9.8735 -9.8735 -9.8131 -9.8131 -9.8103 -9.8103 -9.8090 -9.8090 -9.8004 -9.8004 -7.2841 -7.2841 -7.2565 -7.2565 -7.2209 -7.2209 -7.1980 -7.1980 -7.0333 -7.0333 -6.9523 -6.9523 -6.9149 -6.9149 -6.8889 -6.8889 -6.8319 -6.8319 -6.8141 -6.8141 -6.7870 -6.7870 -6.7483 -6.7483 -6.7135 -6.7135 -6.6706 -6.6706 -6.6418 -6.6418 -6.6133 -6.6133 -6.5970 -6.5970 -6.5719 -6.5719 -6.5527 -6.5527 -6.5111 -6.5111 -6.4971 -6.4971 -6.4890 -6.4890 -6.4497 -6.4497 -6.4254 -6.4254 -1.3260 -1.3260 -1.3165 -1.3165 -1.1447 -1.1447 -1.1416 -1.1416 -1.0551 -1.0551 -1.0421 -1.0421 -0.9476 -0.9476 -0.9437 -0.9437 -0.6070 -0.6070 -0.6031 -0.6031 -0.4995 -0.4995 -0.4952 -0.4952 -0.4123 -0.4123 -0.4034 -0.4034 -0.3823 -0.3823 -0.3788 -0.3788 -0.2970 -0.2970 -0.2934 -0.2934 -0.0822 -0.0822 -0.0765 -0.0765 3.0142 3.0142 3.0194 3.0194 3.2123 3.2123 3.2301 3.2301 3.7143 3.7143 3.7179 3.7179 4.4263 4.4263 4.4677 4.4677 4.4779 4.4779 4.5599 4.5599 4.6638 4.6638 4.7012 4.7012 4.9366 4.9366 4.9628 4.9628 5.0108 5.0108 5.2067 5.2067 5.2185 5.2185 5.2286 5.2286 5.3223 5.3223 5.3304 5.3304 5.4846 5.4846 5.5622 5.5622 5.6635 5.6635 5.7648 5.7648 8.0411 8.0411 9.0636 9.0636 9.9244 9.9244 9.9826 9.9826 10.4337 10.4337 10.7479 10.7479 10.9246 10.9246 11.1511 11.1511 11.3224 11.3224 11.5629 11.5629 11.7106 11.7106 11.9119 11.9119 11.9446 11.9446 11.9652 11.9652 12.0469 12.0469 12.3270 12.3270 12.5735 12.5736 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 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 0.0000 0.0000 k = 0.0000 0.3315 0.2033 ( 14108 PWs) bands (ev): -23.3415 -23.3415 -23.3309 -23.3309 -23.2973 -23.2973 -23.2870 -23.2870 -23.2324 -23.2324 -23.2308 -23.2308 -23.2202 -23.2202 -23.2182 -23.2182 -10.1273 -10.1273 -10.1042 -10.1042 -9.8953 -9.8953 -9.8863 -9.8863 -9.8259 -9.8259 -9.8180 -9.8180 -9.7943 -9.7943 -9.7935 -9.7935 -7.2728 -7.2728 -7.2512 -7.2512 -7.2313 -7.2313 -7.2078 -7.2078 -7.0064 -7.0064 -6.9628 -6.9628 -6.9043 -6.9043 -6.8837 -6.8837 -6.8348 -6.8348 -6.8273 -6.8273 -6.7694 -6.7694 -6.7372 -6.7372 -6.7166 -6.7166 -6.6810 -6.6810 -6.6362 -6.6362 -6.6196 -6.6196 -6.6065 -6.6065 -6.5747 -6.5747 -6.5503 -6.5503 -6.5230 -6.5230 -6.5029 -6.5029 -6.4996 -6.4996 -6.4361 -6.4361 -6.4259 -6.4259 -1.3233 -1.3233 -1.3186 -1.3186 -1.1459 -1.1459 -1.1404 -1.1404 -1.0508 -1.0508 -1.0443 -1.0443 -0.9482 -0.9482 -0.9448 -0.9448 -0.6059 -0.6059 -0.6040 -0.6040 -0.4989 -0.4989 -0.4958 -0.4958 -0.4090 -0.4090 -0.4043 -0.4043 -0.3851 -0.3851 -0.3786 -0.3786 -0.2962 -0.2962 -0.2943 -0.2943 -0.0835 -0.0835 -0.0757 -0.0757 3.0144 3.0144 3.0182 3.0182 3.2151 3.2151 3.2239 3.2239 3.7200 3.7200 3.7222 3.7222 4.4460 4.4460 4.4552 4.4552 4.4942 4.4942 4.5253 4.5253 4.6845 4.6845 4.7074 4.7074 4.9454 4.9454 4.9555 4.9555 5.1008 5.1008 5.1759 5.1759 5.2022 5.2022 5.2549 5.2549 5.3229 5.3229 5.3279 5.3279 5.4163 5.4163 5.4717 5.4717 5.7148 5.7148 5.7556 5.7556 8.2578 8.2578 8.7529 8.7529 9.8222 9.8222 10.1149 10.1149 10.4221 10.4221 10.7062 10.7062 11.0519 11.0519 11.1227 11.1227 11.5294 11.5294 11.6115 11.6115 11.6993 11.6993 11.7767 11.7767 11.9172 11.9172 11.9252 11.9252 12.2595 12.2595 12.3850 12.3850 12.5492 12.5494 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 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 14074 PWs) bands (ev): -23.3301 -23.3301 -23.2958 -23.2958 -23.2878 -23.2878 -23.2730 -23.2730 -23.2545 -23.2545 -23.2529 -23.2529 -23.2427 -23.2427 -23.2231 -23.2231 -10.0525 -10.0525 -9.9579 -9.9579 -9.9275 -9.9275 -9.8996 -9.8996 -9.8902 -9.8902 -9.8574 -9.8574 -9.8221 -9.8221 -9.8178 -9.8178 -7.1793 -7.1793 -7.1423 -7.1423 -7.1330 -7.1330 -7.1161 -7.1161 -7.0790 -7.0790 -7.0332 -7.0332 -6.9639 -6.9639 -6.9120 -6.9120 -6.8616 -6.8616 -6.8090 -6.8090 -6.7900 -6.7900 -6.7643 -6.7643 -6.7226 -6.7226 -6.6688 -6.6688 -6.6508 -6.6508 -6.6326 -6.6326 -6.6243 -6.6243 -6.5893 -6.5893 -6.5738 -6.5738 -6.5542 -6.5542 -6.5236 -6.5236 -6.5135 -6.5135 -6.4504 -6.4504 -6.4494 -6.4494 -1.2227 -1.2227 -1.2139 -1.2139 -1.1212 -1.1212 -1.1145 -1.1145 -1.0876 -1.0876 -1.0796 -1.0796 -0.9793 -0.9793 -0.9646 -0.9646 -0.6154 -0.6154 -0.6111 -0.6111 -0.4656 -0.4656 -0.4556 -0.4556 -0.4289 -0.4289 -0.4145 -0.4145 -0.3762 -0.3762 -0.3709 -0.3709 -0.2939 -0.2939 -0.2925 -0.2925 -0.1957 -0.1957 -0.1869 -0.1869 2.9298 2.9298 2.9455 2.9455 3.0947 3.0947 3.1291 3.1291 3.9635 3.9635 4.0238 4.0238 4.2537 4.2537 4.3198 4.3198 4.3726 4.3726 4.4364 4.4364 4.8416 4.8416 4.8825 4.8825 5.0128 5.0128 5.1041 5.1041 5.1390 5.1390 5.1600 5.1600 5.2065 5.2065 5.3541 5.3541 5.3886 5.3886 5.4105 5.4105 5.5178 5.5178 5.5398 5.5398 5.6193 5.6193 5.6787 5.6787 8.1527 8.1527 9.3143 9.3143 9.7775 9.7775 9.9631 9.9631 10.0355 10.0355 10.5154 10.5154 10.8600 10.8600 10.8987 10.8987 11.3137 11.3137 11.6120 11.6120 11.6309 11.6309 11.6400 11.6400 11.7082 11.7082 12.0981 12.0981 12.3741 12.3741 12.4231 12.4231 12.7026 12.7026 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 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 0.0000 0.0000 k = 0.3333-0.0000 0.2033 ( 14111 PWs) bands (ev): -23.3250 -23.3250 -23.3112 -23.3112 -23.2727 -23.2727 -23.2697 -23.2697 -23.2611 -23.2611 -23.2594 -23.2594 -23.2347 -23.2347 -23.2263 -23.2263 -10.0251 -10.0251 -9.9641 -9.9641 -9.9423 -9.9423 -9.9097 -9.9097 -9.8872 -9.8872 -9.8669 -9.8669 -9.8169 -9.8169 -9.8156 -9.8156 -7.1706 -7.1706 -7.1498 -7.1498 -7.1247 -7.1247 -7.1100 -7.1100 -7.0752 -7.0752 -7.0510 -7.0510 -6.9302 -6.9302 -6.9106 -6.9106 -6.8660 -6.8660 -6.8245 -6.8245 -6.7815 -6.7815 -6.7630 -6.7630 -6.7175 -6.7175 -6.6870 -6.6870 -6.6672 -6.6672 -6.6532 -6.6532 -6.6050 -6.6050 -6.5917 -6.5917 -6.5767 -6.5767 -6.5518 -6.5518 -6.5074 -6.5074 -6.4958 -6.4958 -6.4649 -6.4649 -6.4603 -6.4603 -1.2203 -1.2203 -1.2160 -1.2160 -1.1185 -1.1185 -1.1149 -1.1149 -1.0867 -1.0867 -1.0825 -1.0825 -0.9757 -0.9757 -0.9683 -0.9683 -0.6142 -0.6142 -0.6121 -0.6121 -0.4626 -0.4626 -0.4574 -0.4574 -0.4256 -0.4256 -0.4181 -0.4181 -0.3753 -0.3753 -0.3726 -0.3726 -0.2938 -0.2938 -0.2931 -0.2931 -0.1937 -0.1937 -0.1893 -0.1893 2.9307 2.9307 2.9388 2.9388 3.1012 3.1012 3.1185 3.1185 4.0278 4.0278 4.0966 4.0966 4.1718 4.1718 4.2404 4.2404 4.3951 4.3951 4.4229 4.4229 4.8768 4.8768 4.9088 4.9088 5.0632 5.0632 5.0997 5.0997 5.1150 5.1150 5.1610 5.1610 5.2023 5.2023 5.2969 5.2969 5.3921 5.3921 5.4030 5.4030 5.5215 5.5215 5.5333 5.5333 5.6284 5.6284 5.6575 5.6575 8.3711 8.3711 8.8975 8.8975 9.8646 9.8646 10.0016 10.0016 10.2535 10.2535 10.4737 10.4737 10.7303 10.7303 10.7769 10.7769 11.5103 11.5103 11.5362 11.5362 11.5942 11.5942 11.6692 11.6692 11.8965 11.8965 12.1098 12.1098 12.1503 12.1503 12.3658 12.3658 12.5256 12.5256 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 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 0.0000 0.0000 k = 0.3333 0.3315-0.0000 ( 14105 PWs) bands (ev): -23.3195 -23.3195 -23.2984 -23.2984 -23.2857 -23.2857 -23.2652 -23.2652 -23.2651 -23.2651 -23.2500 -23.2500 -23.2454 -23.2454 -23.2305 -23.2305 -10.0761 -10.0761 -10.0331 -10.0331 -9.9345 -9.9345 -9.8904 -9.8904 -9.8510 -9.8510 -9.8427 -9.8427 -9.8263 -9.8263 -9.8247 -9.8247 -7.1683 -7.1683 -7.1533 -7.1533 -7.1125 -7.1125 -7.0983 -7.0983 -7.0470 -7.0470 -6.9756 -6.9756 -6.9621 -6.9621 -6.9088 -6.9088 -6.8658 -6.8658 -6.7972 -6.7972 -6.7816 -6.7816 -6.7397 -6.7397 -6.7212 -6.7212 -6.6796 -6.6796 -6.6589 -6.6589 -6.6451 -6.6451 -6.6200 -6.6200 -6.6048 -6.6048 -6.5678 -6.5678 -6.5517 -6.5517 -6.5321 -6.5321 -6.4982 -6.4982 -6.4719 -6.4719 -6.4620 -6.4620 -1.2203 -1.2203 -1.2157 -1.2157 -1.1197 -1.1197 -1.1138 -1.1138 -1.0831 -1.0831 -1.0783 -1.0783 -0.9717 -0.9717 -0.9649 -0.9649 -0.6162 -0.6162 -0.6120 -0.6120 -0.4642 -0.4642 -0.4584 -0.4584 -0.4254 -0.4254 -0.4185 -0.4185 -0.3739 -0.3739 -0.3697 -0.3697 -0.2986 -0.2986 -0.2954 -0.2954 -0.1885 -0.1885 -0.1842 -0.1842 2.8270 2.8270 2.8323 2.8323 3.0213 3.0213 3.0233 3.0233 3.9281 3.9281 4.0817 4.0817 4.0887 4.0887 4.2250 4.2250 4.4000 4.4000 4.4066 4.4066 5.0053 5.0053 5.0306 5.0306 5.0811 5.0811 5.1163 5.1163 5.1431 5.1431 5.2209 5.2209 5.2341 5.2341 5.3072 5.3072 5.3540 5.3540 5.3737 5.3737 5.5038 5.5038 5.5374 5.5374 5.6215 5.6215 5.6556 5.6556 8.6928 8.6928 9.3667 9.3667 9.9655 9.9655 9.9800 9.9800 10.2375 10.2375 10.5800 10.5800 10.8982 10.8982 10.9492 10.9492 11.0538 11.0538 11.2006 11.2006 11.4306 11.4306 11.4362 11.4362 11.6239 11.6239 11.8179 11.8179 11.8942 11.8942 12.3253 12.3253 12.6278 12.6278 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 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 0.0000 0.0000 k = 0.3333 0.3315 0.2033 ( 14089 PWs) bands (ev): -23.3160 -23.3160 -23.3067 -23.3067 -23.2775 -23.2775 -23.2687 -23.2687 -23.2627 -23.2627 -23.2566 -23.2566 -23.2389 -23.2389 -23.2328 -23.2328 -10.0607 -10.0607 -10.0381 -10.0381 -9.9228 -9.9228 -9.9001 -9.9001 -9.8569 -9.8569 -9.8557 -9.8557 -9.8254 -9.8254 -9.8220 -9.8220 -7.1639 -7.1639 -7.1484 -7.1484 -7.1241 -7.1241 -7.0952 -7.0952 -7.0358 -7.0358 -7.0043 -7.0043 -6.9359 -6.9359 -6.9131 -6.9131 -6.8529 -6.8529 -6.8143 -6.8143 -6.7632 -6.7632 -6.7326 -6.7326 -6.7021 -6.7021 -6.6801 -6.6801 -6.6681 -6.6681 -6.6447 -6.6447 -6.6167 -6.6167 -6.6041 -6.6041 -6.5776 -6.5776 -6.5607 -6.5607 -6.5286 -6.5286 -6.4996 -6.4996 -6.4841 -6.4841 -6.4718 -6.4718 -1.2191 -1.2191 -1.2164 -1.2164 -1.1180 -1.1180 -1.1143 -1.1143 -1.0826 -1.0826 -1.0793 -1.0793 -0.9702 -0.9702 -0.9667 -0.9667 -0.6154 -0.6154 -0.6124 -0.6124 -0.4634 -0.4634 -0.4588 -0.4588 -0.4246 -0.4246 -0.4188 -0.4188 -0.3728 -0.3728 -0.3706 -0.3706 -0.2992 -0.2992 -0.2955 -0.2955 -0.1876 -0.1876 -0.1851 -0.1851 2.8252 2.8252 2.8300 2.8300 3.0192 3.0192 3.0220 3.0220 3.9724 3.9724 4.0538 4.0538 4.1261 4.1261 4.1991 4.1991 4.3985 4.3985 4.4079 4.4079 5.0184 5.0184 5.0390 5.0390 5.0855 5.0855 5.1029 5.1029 5.1667 5.1667 5.1930 5.1930 5.2330 5.2330 5.2853 5.2853 5.3635 5.3635 5.3746 5.3746 5.4843 5.4843 5.5031 5.5031 5.6430 5.6430 5.6598 5.6598 8.8370 8.8370 9.1704 9.1704 9.9266 9.9266 9.9749 9.9749 10.3831 10.3831 10.5331 10.5331 10.7475 10.7475 10.8829 10.8829 11.1689 11.1689 11.3167 11.3167 11.4226 11.4226 11.5634 11.5634 11.6160 11.6160 11.7535 11.7535 12.0032 12.0032 12.2150 12.2150 12.6107 12.6107 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 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 0.0000 0.0000 the Fermi energy is 6.5227 ev ! total energy = -1131.42777732 Ry Harris-Foulkes estimate = -1131.42777732 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -403.52389886 Ry hartree contribution = 300.57734535 Ry xc contribution = -242.08508827 Ry ewald contribution = -786.39613554 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2CdO2.save init_run : 4.87s CPU 5.21s WALL ( 1 calls) electrons : 147.98s CPU 152.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.63s CPU 3.72s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 127.92s CPU 128.74s WALL ( 10 calls) sum_band : 15.96s CPU 17.81s WALL ( 10 calls) v_of_rho : 0.29s CPU 0.30s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.26s CPU 0.28s WALL ( 11 calls) newd : 3.62s CPU 5.50s WALL ( 11 calls) mix_rho : 0.18s CPU 0.18s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 168 calls) cegterg : 125.59s CPU 126.36s WALL ( 80 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.38s WALL ( 80 calls) addusdens : 2.53s CPU 4.28s WALL ( 10 calls) Called by *egterg: h_psi : 64.14s CPU 64.82s WALL ( 549 calls) s_psi : 7.94s CPU 7.96s WALL ( 549 calls) g_psi : 0.07s CPU 0.08s WALL ( 461 calls) cdiaghg : 43.77s CPU 43.91s WALL ( 541 calls) cegterg:over : 5.32s CPU 5.31s WALL ( 461 calls) cegterg:upda : 3.88s CPU 3.90s WALL ( 461 calls) cegterg:last : 1.23s CPU 1.23s WALL ( 80 calls) cdiaghg:chol : 2.11s CPU 2.17s WALL ( 541 calls) cdiaghg:inve : 1.84s CPU 1.83s WALL ( 541 calls) cdiaghg:para : 3.55s CPU 3.60s WALL ( 1082 calls) Called by h_psi: h_psi:vloc : 50.58s CPU 51.31s WALL ( 549 calls) h_psi:vnl : 13.41s CPU 13.37s WALL ( 549 calls) add_vuspsi : 6.72s CPU 6.76s WALL ( 549 calls) General routines calbec : 8.94s CPU 8.84s WALL ( 629 calls) fft : 0.74s CPU 0.74s WALL ( 325 calls) ffts : 0.04s CPU 0.05s WALL ( 84 calls) fftw : 54.77s CPU 55.64s WALL ( 225500 calls) interpolate : 0.25s CPU 0.24s WALL ( 84 calls) Parallel routines fft_scatter : 33.14s CPU 33.32s WALL ( 225909 calls) PWSCF : 2m39.74s CPU 2m49.46s WALL This run was terminated on: 6: 6:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=