Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 97 28 7 10383 1643 227 Max 98 29 8 10392 1671 238 Sum 7049 2077 561 747983 119407 16777 bravais-lattice index = 14 lattice parameter (alat) = 11.6842 a.u. unit-cell volume = 2743.0374 (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)= 11.684176 celldm(2)= 1.017467 celldm(3)= 1.690118 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 1.017467 0.000000 ) a(3) = ( 0.000000 0.000000 1.690118 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.982833 -0.000000 ) b(3) = ( 0.000000 0.000000 0.591675 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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 ) ( 0.5087336 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8450590 ) 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 ) ( 0.5087336 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8450590 ) 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 ) ( -0.5087336 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8450590 ) 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 ) ( -0.5087336 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8450590 ) 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 0.1972249), wk = 0.0740741 k( 3) = ( 0.0000000 0.3276109 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3276109 0.1972249), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1972249), wk = 0.1481481 k( 7) = ( 0.3333333 0.3276109 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3276109 0.1972249), 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: 747983 G-vectors FFT dimensions: ( 96, 96, 160) Smooth grid: 119407 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 436, 202) NL pseudopotentials 1.73 Mb ( 218, 520) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10390) G-vector shells 0.04 Mb ( 5236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.38 Mb ( 436, 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 167.80174, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 84.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 23.6 secs total energy = -1130.88356666 Ry Harris-Foulkes estimate = -1135.97304412 Ry estimated scf accuracy < 6.45532160 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 5.2 total cpu time spent up to now is 40.9 secs total energy = -1129.58645758 Ry Harris-Foulkes estimate = -1139.40509790 Ry estimated scf accuracy < 27.60514655 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-03, avg # of iterations = 4.0 total cpu time spent up to now is 54.6 secs total energy = -1134.60982287 Ry Harris-Foulkes estimate = -1134.67777128 Ry estimated scf accuracy < 0.28101093 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 5.0 total cpu time spent up to now is 67.4 secs total energy = -1134.59693660 Ry Harris-Foulkes estimate = -1134.63764452 Ry estimated scf accuracy < 0.08939503 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 8.0 total cpu time spent up to now is 84.8 secs total energy = -1134.61869140 Ry Harris-Foulkes estimate = -1134.62717691 Ry estimated scf accuracy < 0.01948259 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 4.2 total cpu time spent up to now is 97.2 secs total energy = -1134.62043134 Ry Harris-Foulkes estimate = -1134.62109071 Ry estimated scf accuracy < 0.00148707 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 6.9 total cpu time spent up to now is 116.5 secs total energy = -1134.62091946 Ry Harris-Foulkes estimate = -1134.62092990 Ry estimated scf accuracy < 0.00003159 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.4 total cpu time spent up to now is 130.2 secs total energy = -1134.62092918 Ry Harris-Foulkes estimate = -1134.62092812 Ry estimated scf accuracy < 0.00000155 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 144.1 secs total energy = -1134.62092951 Ry Harris-Foulkes estimate = -1134.62092961 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 157.1 secs total energy = -1134.62092957 Ry Harris-Foulkes estimate = -1134.62092958 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 169.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14903 PWs) bands (ev): -19.3443 -19.3443 -19.2857 -19.2857 -19.2450 -19.2450 -19.1886 -19.1886 -19.1121 -19.1121 -19.1109 -19.1109 -19.0682 -19.0682 -19.0663 -19.0663 -9.1428 -9.1428 -9.0071 -9.0071 -8.9391 -8.9391 -8.9350 -8.9350 -8.9033 -8.9033 -8.8876 -8.8876 -8.8565 -8.8565 -8.8198 -8.8198 -4.4054 -4.4054 -4.3490 -4.3490 -4.2922 -4.2922 -4.2614 -4.2614 -4.1528 -4.1528 -3.9059 -3.9059 -3.7218 -3.7218 -3.6430 -3.6430 -3.5847 -3.5847 -3.5267 -3.5267 -3.4614 -3.4614 -3.3000 -3.3000 -3.2822 -3.2822 -3.1056 -3.1056 -3.0761 -3.0761 -2.9897 -2.9897 -2.9358 -2.9358 -2.8931 -2.8931 -2.8280 -2.8280 -2.8045 -2.8045 -2.7983 -2.7983 -2.6566 -2.6566 -2.6322 -2.6322 -2.5512 -2.5512 -0.3953 -0.3953 -0.3619 -0.3619 -0.1853 -0.1853 -0.1730 -0.1730 -0.1319 -0.1319 -0.0818 -0.0818 0.0310 0.0310 0.0528 0.0528 0.3073 0.3073 0.3256 0.3256 0.4549 0.4549 0.4616 0.4616 0.5016 0.5016 0.5359 0.5359 0.5739 0.5739 0.5802 0.5802 0.6328 0.6328 0.6474 0.6474 0.8446 0.8446 0.8631 0.8631 3.8839 3.8839 3.9483 3.9483 4.2329 4.2329 4.3124 4.3124 4.9441 4.9441 5.0042 5.0042 5.4978 5.4978 5.5042 5.5042 5.5509 5.5509 5.5912 5.5912 5.6740 5.6740 5.7433 5.7433 5.7558 5.7558 5.7740 5.7740 5.8814 5.8814 6.0504 6.0504 6.1922 6.1922 6.2308 6.2308 6.2862 6.2862 6.5070 6.5070 6.5637 6.5637 6.5964 6.5964 6.6962 6.6962 6.7273 6.7273 8.2837 8.2837 9.8430 9.8430 10.3212 10.3212 11.3616 11.3616 11.4275 11.4275 11.4473 11.4473 12.2053 12.2053 12.2157 12.2157 12.2231 12.2231 12.3053 12.3053 12.3143 12.3143 12.5330 12.5330 12.5636 12.5636 12.8314 12.8314 12.8375 12.8375 12.9100 12.9100 13.1308 13.1308 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 0.1972 ( 14933 PWs) bands (ev): -19.3343 -19.3343 -19.3083 -19.3083 -19.2229 -19.2229 -19.1980 -19.1980 -19.1118 -19.1118 -19.1112 -19.1112 -19.0678 -19.0678 -19.0668 -19.0668 -9.1135 -9.1135 -9.0475 -9.0475 -8.9312 -8.9312 -8.9228 -8.9228 -8.9124 -8.9124 -8.8989 -8.8989 -8.8415 -8.8415 -8.8249 -8.8249 -4.3907 -4.3907 -4.3617 -4.3617 -4.2843 -4.2843 -4.2665 -4.2665 -4.0971 -4.0971 -3.9745 -3.9745 -3.6995 -3.6995 -3.6617 -3.6617 -3.5660 -3.5660 -3.5416 -3.5416 -3.3923 -3.3923 -3.3028 -3.3028 -3.2977 -3.2977 -3.2207 -3.2207 -3.0462 -3.0462 -3.0016 -3.0016 -2.8943 -2.8943 -2.8760 -2.8760 -2.8501 -2.8501 -2.8340 -2.8340 -2.7520 -2.7520 -2.7010 -2.7010 -2.5896 -2.5896 -2.5583 -2.5583 -0.3860 -0.3860 -0.3691 -0.3691 -0.1830 -0.1830 -0.1768 -0.1768 -0.1160 -0.1160 -0.0915 -0.0915 0.0354 0.0354 0.0464 0.0464 0.3123 0.3123 0.3213 0.3213 0.4548 0.4548 0.4584 0.4584 0.5121 0.5121 0.5292 0.5292 0.5742 0.5742 0.5772 0.5772 0.6360 0.6360 0.6435 0.6435 0.8489 0.8489 0.8580 0.8580 3.9012 3.9012 3.9335 3.9335 4.2534 4.2534 4.2928 4.2928 4.9598 4.9598 4.9892 4.9892 5.5159 5.5159 5.5198 5.5198 5.5610 5.5610 5.5979 5.5979 5.6255 5.6255 5.6656 5.6656 5.7958 5.7958 5.8153 5.8153 6.0556 6.0556 6.0639 6.0639 6.1508 6.1508 6.2126 6.2126 6.2580 6.2580 6.3934 6.3934 6.5404 6.5404 6.6264 6.6264 6.6326 6.6326 6.6959 6.6959 8.6056 8.6056 9.2749 9.2749 10.8138 10.8138 11.2430 11.2430 11.4102 11.4102 11.4274 11.4274 12.0969 12.0969 12.1474 12.1474 12.3687 12.3687 12.3712 12.3712 12.4894 12.4894 12.5432 12.5432 12.6178 12.6178 12.6523 12.6523 12.7744 12.7744 12.8426 12.8426 13.3461 13.3461 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 0.3276-0.0000 ( 14966 PWs) bands (ev): -19.3197 -19.3197 -19.2701 -19.2701 -19.2622 -19.2622 -19.2138 -19.2138 -19.0999 -19.0999 -19.0998 -19.0998 -19.0784 -19.0784 -19.0769 -19.0769 -9.1716 -9.1716 -9.1230 -9.1230 -8.9134 -8.9134 -8.8976 -8.8976 -8.8713 -8.8713 -8.8536 -8.8536 -8.8518 -8.8518 -8.8474 -8.8474 -4.3943 -4.3943 -4.3342 -4.3342 -4.3196 -4.3196 -4.2704 -4.2704 -4.0439 -4.0439 -3.8422 -3.8422 -3.8013 -3.8013 -3.6916 -3.6916 -3.5404 -3.5404 -3.4833 -3.4833 -3.4030 -3.4030 -3.3437 -3.3437 -3.3064 -3.3064 -3.1024 -3.1024 -3.0144 -3.0144 -2.9851 -2.9851 -2.9369 -2.9369 -2.9001 -2.9001 -2.8805 -2.8805 -2.8154 -2.8154 -2.7276 -2.7276 -2.6712 -2.6712 -2.6048 -2.6048 -2.5613 -2.5613 -0.3730 -0.3730 -0.3581 -0.3581 -0.2040 -0.2040 -0.1907 -0.1907 -0.1201 -0.1201 -0.0946 -0.0946 0.0335 0.0335 0.0365 0.0365 0.3191 0.3191 0.3259 0.3259 0.4493 0.4493 0.4553 0.4553 0.5054 0.5054 0.5222 0.5222 0.5787 0.5787 0.5847 0.5847 0.6447 0.6447 0.6481 0.6481 0.8654 0.8654 0.8710 0.8710 3.9029 3.9029 3.9341 3.9341 4.1862 4.1862 4.2463 4.2463 4.6490 4.6490 4.7113 4.7113 5.3833 5.3833 5.4158 5.4158 5.5017 5.5017 5.5884 5.5884 5.6249 5.6249 5.6784 5.6784 5.7968 5.7968 5.9079 5.9079 6.0376 6.0376 6.1186 6.1186 6.1978 6.1978 6.2297 6.2297 6.2727 6.2727 6.3084 6.3084 6.5638 6.5638 6.6028 6.6028 6.6601 6.6601 6.7362 6.7362 9.1586 9.1586 10.1228 10.1228 10.8612 10.8612 10.9139 10.9139 11.2734 11.2734 11.4832 11.4832 11.7432 11.7432 11.8292 11.8292 11.8935 11.8935 12.0838 12.0838 12.5307 12.5307 12.5614 12.5614 12.8346 12.8346 12.8577 12.8577 12.8760 12.8760 12.9593 12.9593 13.3299 13.3299 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 0.3276 0.1972 ( 14927 PWs) bands (ev): -19.3125 -19.3125 -19.2929 -19.2929 -19.2398 -19.2398 -19.2208 -19.2208 -19.0999 -19.0999 -19.0998 -19.0998 -19.0780 -19.0780 -19.0773 -19.0773 -9.1557 -9.1557 -9.1305 -9.1305 -8.9152 -8.9152 -8.9071 -8.9071 -8.8769 -8.8769 -8.8661 -8.8661 -8.8412 -8.8412 -8.8384 -8.8384 -4.3820 -4.3820 -4.3398 -4.3398 -4.3190 -4.3190 -4.2746 -4.2746 -4.0131 -4.0131 -3.9278 -3.9278 -3.7360 -3.7360 -3.6949 -3.6949 -3.5305 -3.5305 -3.4957 -3.4957 -3.3987 -3.3987 -3.3485 -3.3485 -3.2581 -3.2581 -3.1501 -3.1501 -3.0004 -3.0004 -2.9791 -2.9791 -2.9411 -2.9411 -2.8927 -2.8927 -2.8832 -2.8832 -2.8283 -2.8283 -2.7344 -2.7344 -2.6974 -2.6974 -2.5937 -2.5937 -2.5613 -2.5613 -0.3678 -0.3678 -0.3600 -0.3600 -0.2028 -0.2028 -0.1922 -0.1922 -0.1106 -0.1106 -0.0979 -0.0979 0.0327 0.0327 0.0345 0.0345 0.3213 0.3213 0.3248 0.3248 0.4500 0.4500 0.4537 0.4537 0.5117 0.5117 0.5204 0.5204 0.5740 0.5740 0.5851 0.5851 0.6458 0.6458 0.6478 0.6478 0.8642 0.8642 0.8707 0.8707 3.9088 3.9088 3.9261 3.9261 4.2001 4.2001 4.2307 4.2307 4.6653 4.6653 4.6965 4.6965 5.4280 5.4280 5.4374 5.4374 5.5015 5.5015 5.5175 5.5175 5.6839 5.6839 5.7222 5.7222 5.8384 5.8384 5.9032 5.9032 6.0736 6.0736 6.0960 6.0960 6.1757 6.1757 6.2402 6.2402 6.2630 6.2630 6.3145 6.3145 6.4429 6.4429 6.4983 6.4983 6.7069 6.7069 6.7375 6.7375 9.3683 9.3683 9.8291 9.8291 10.7960 10.7960 11.0092 11.0092 11.2428 11.2428 11.4652 11.4652 11.7335 11.7335 11.7959 11.7959 12.2084 12.2084 12.3022 12.3022 12.5134 12.5134 12.5206 12.5206 12.6568 12.6568 12.6660 12.6660 13.0836 13.0836 13.1047 13.1047 13.3857 13.3857 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 ( 14914 PWs) bands (ev): -19.2909 -19.2909 -19.2398 -19.2398 -19.2044 -19.2044 -19.1786 -19.1786 -19.1554 -19.1554 -19.1486 -19.1486 -19.1194 -19.1194 -19.0910 -19.0910 -9.0930 -9.0930 -8.9899 -8.9899 -8.9797 -8.9797 -8.9300 -8.9300 -8.9091 -8.9091 -8.8840 -8.8840 -8.8681 -8.8681 -8.8510 -8.8510 -4.2686 -4.2686 -4.2280 -4.2280 -4.1741 -4.1741 -4.1628 -4.1628 -4.1170 -4.1170 -4.0298 -4.0298 -3.8232 -3.8232 -3.7555 -3.7555 -3.5667 -3.5667 -3.3857 -3.3857 -3.3454 -3.3454 -3.3059 -3.3059 -3.2102 -3.2102 -3.1504 -3.1504 -3.0932 -3.0932 -3.0253 -3.0253 -2.9564 -2.9564 -2.9200 -2.9200 -2.8899 -2.8899 -2.8792 -2.8792 -2.7736 -2.7736 -2.7396 -2.7396 -2.7229 -2.7229 -2.6484 -2.6484 -0.2812 -0.2812 -0.2648 -0.2648 -0.1822 -0.1822 -0.1686 -0.1686 -0.1439 -0.1439 -0.1233 -0.1233 -0.0251 -0.0251 0.0029 0.0029 0.3193 0.3193 0.3274 0.3274 0.4725 0.4725 0.4914 0.4914 0.5075 0.5075 0.5287 0.5287 0.5544 0.5544 0.5682 0.5682 0.6681 0.6681 0.6737 0.6737 0.7568 0.7568 0.7684 0.7684 3.9079 3.9079 3.9479 3.9479 4.0835 4.0835 4.1569 4.1569 4.9659 4.9659 5.0250 5.0250 5.2525 5.2525 5.2928 5.2928 5.3447 5.3447 5.4215 5.4215 5.8119 5.8119 5.8235 5.8235 5.9458 5.9458 5.9923 5.9923 6.1231 6.1231 6.1324 6.1324 6.2506 6.2506 6.3432 6.3432 6.3656 6.3656 6.4896 6.4896 6.4927 6.4927 6.5616 6.5616 6.5828 6.5828 6.6662 6.6662 9.2881 9.2881 10.3091 10.3091 10.7644 10.7644 10.8611 10.8611 10.9348 10.9348 11.0494 11.0494 11.2751 11.2751 11.6957 11.6957 11.9728 11.9728 12.2515 12.2515 12.3467 12.3467 12.4676 12.4676 12.5494 12.5494 12.7636 12.7636 12.8678 12.8678 12.9409 12.9409 13.3370 13.3370 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 0.1972 ( 14917 PWs) bands (ev): -19.2822 -19.2822 -19.2595 -19.2595 -19.1852 -19.1852 -19.1732 -19.1732 -19.1636 -19.1636 -19.1595 -19.1595 -19.1089 -19.1089 -19.0960 -19.0960 -9.0682 -9.0682 -9.0130 -9.0130 -8.9753 -8.9753 -8.9451 -8.9451 -8.9030 -8.9030 -8.8897 -8.8897 -8.8595 -8.8595 -8.8522 -8.8522 -4.2559 -4.2559 -4.2291 -4.2291 -4.1721 -4.1721 -4.1481 -4.1481 -4.1109 -4.1109 -4.0583 -4.0583 -3.8111 -3.8111 -3.7778 -3.7778 -3.5181 -3.5181 -3.4243 -3.4243 -3.3271 -3.3271 -3.2875 -3.2875 -3.2033 -3.2033 -3.1691 -3.1691 -3.1150 -3.1150 -3.0722 -3.0722 -2.9511 -2.9511 -2.9321 -2.9321 -2.8777 -2.8777 -2.8480 -2.8480 -2.7794 -2.7794 -2.7411 -2.7411 -2.7022 -2.7022 -2.6646 -2.6646 -0.2759 -0.2759 -0.2675 -0.2675 -0.1764 -0.1764 -0.1678 -0.1678 -0.1415 -0.1415 -0.1300 -0.1300 -0.0185 -0.0185 -0.0043 -0.0043 0.3222 0.3222 0.3263 0.3263 0.4782 0.4782 0.4892 0.4892 0.5123 0.5123 0.5243 0.5243 0.5567 0.5567 0.5636 0.5636 0.6691 0.6691 0.6718 0.6718 0.7593 0.7593 0.7652 0.7652 3.9132 3.9132 3.9348 3.9348 4.0963 4.0963 4.1325 4.1325 5.0399 5.0399 5.0988 5.0988 5.1978 5.1978 5.2201 5.2201 5.3532 5.3532 5.3859 5.3859 5.8300 5.8300 5.8593 5.8593 6.0273 6.0273 6.0389 6.0389 6.0998 6.0998 6.1810 6.1810 6.1920 6.1920 6.3216 6.3216 6.3488 6.3488 6.3688 6.3688 6.5131 6.5131 6.5465 6.5465 6.6004 6.6004 6.6440 6.6440 9.4957 9.4957 9.9720 9.9720 10.8026 10.8026 10.8696 10.8696 11.0662 11.0662 11.0929 11.0929 11.2742 11.2742 11.5021 11.5021 12.1693 12.1693 12.2153 12.2153 12.3674 12.3674 12.5180 12.5180 12.5339 12.5339 12.6754 12.6754 12.7597 12.7597 13.0106 13.0106 13.2755 13.2755 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 0.3276-0.0000 ( 14939 PWs) bands (ev): -19.2693 -19.2693 -19.2261 -19.2261 -19.2192 -19.2192 -19.1771 -19.1771 -19.1634 -19.1634 -19.1340 -19.1340 -19.1337 -19.1337 -19.1052 -19.1052 -9.1078 -9.1078 -9.0630 -9.0630 -8.9721 -8.9721 -8.9375 -8.9375 -8.8790 -8.8790 -8.8738 -8.8738 -8.8614 -8.8614 -8.8593 -8.8593 -4.2307 -4.2307 -4.1945 -4.1945 -4.1802 -4.1802 -4.1250 -4.1250 -4.0643 -4.0643 -3.9486 -3.9486 -3.9006 -3.9006 -3.8127 -3.8127 -3.4840 -3.4840 -3.3885 -3.3885 -3.3359 -3.3359 -3.2755 -3.2755 -3.2034 -3.2034 -3.1525 -3.1525 -3.0836 -3.0836 -3.0601 -3.0601 -3.0065 -3.0065 -2.9083 -2.9083 -2.8921 -2.8921 -2.8294 -2.8294 -2.7934 -2.7934 -2.7391 -2.7391 -2.6991 -2.6991 -2.6686 -2.6686 -0.2787 -0.2787 -0.2692 -0.2692 -0.1789 -0.1789 -0.1684 -0.1684 -0.1359 -0.1359 -0.1219 -0.1219 -0.0165 -0.0165 -0.0005 -0.0005 0.3172 0.3172 0.3258 0.3258 0.4762 0.4762 0.4877 0.4877 0.5110 0.5110 0.5217 0.5217 0.5590 0.5590 0.5680 0.5680 0.6609 0.6609 0.6710 0.6710 0.7652 0.7652 0.7710 0.7710 3.7523 3.7523 3.7842 3.7842 3.9739 3.9739 4.0379 4.0379 4.9465 4.9465 5.0599 5.0599 5.1247 5.1247 5.2193 5.2193 5.3281 5.3281 5.3358 5.3358 5.9394 5.9394 5.9681 5.9681 6.0288 6.0288 6.0552 6.0552 6.1192 6.1192 6.1836 6.1836 6.2272 6.2272 6.2736 6.2736 6.3076 6.3076 6.3700 6.3700 6.5389 6.5389 6.5549 6.5549 6.5871 6.5871 6.6334 6.6334 9.8171 9.8171 10.2955 10.2955 10.8424 10.8424 11.0545 11.0545 11.2777 11.2777 11.2862 11.2862 11.5080 11.5080 11.6742 11.6742 11.8929 11.8929 11.9815 11.9815 12.1227 12.1227 12.2546 12.2546 12.3548 12.3548 12.4352 12.4352 12.5684 12.5684 12.9589 12.9589 13.2228 13.2228 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 0.3276 0.1972 ( 14929 PWs) bands (ev): -19.2630 -19.2630 -19.2459 -19.2459 -19.1997 -19.1997 -19.1833 -19.1833 -19.1592 -19.1592 -19.1484 -19.1484 -19.1195 -19.1195 -19.1090 -19.1090 -9.0937 -9.0937 -9.0705 -9.0705 -8.9624 -8.9624 -8.9448 -8.9448 -8.8866 -8.8866 -8.8819 -8.8819 -8.8586 -8.8586 -8.8568 -8.8568 -4.2266 -4.2266 -4.2006 -4.2006 -4.1723 -4.1723 -4.1252 -4.1252 -4.0486 -4.0486 -3.9966 -3.9966 -3.8637 -3.8637 -3.8228 -3.8228 -3.4582 -3.4582 -3.4056 -3.4056 -3.3467 -3.3467 -3.2436 -3.2436 -3.1951 -3.1951 -3.1472 -3.1472 -3.1022 -3.1022 -3.0527 -3.0527 -2.9803 -2.9803 -2.9303 -2.9303 -2.8819 -2.8819 -2.8440 -2.8440 -2.7976 -2.7976 -2.7619 -2.7619 -2.7107 -2.7107 -2.6690 -2.6690 -0.2765 -0.2765 -0.2693 -0.2693 -0.1753 -0.1753 -0.1681 -0.1681 -0.1333 -0.1333 -0.1256 -0.1256 -0.0126 -0.0126 -0.0045 -0.0045 0.3188 0.3188 0.3254 0.3254 0.4785 0.4785 0.4865 0.4865 0.5132 0.5132 0.5212 0.5212 0.5614 0.5614 0.5661 0.5661 0.6623 0.6623 0.6688 0.6688 0.7662 0.7662 0.7691 0.7691 3.7543 3.7543 3.7718 3.7718 3.9863 3.9863 4.0181 4.0181 4.9983 4.9983 5.0790 5.0790 5.1365 5.1365 5.2089 5.2089 5.3338 5.3338 5.3436 5.3436 5.9427 5.9427 5.9643 5.9643 6.0559 6.0559 6.0627 6.0627 6.1292 6.1292 6.1587 6.1587 6.2134 6.2134 6.2692 6.2692 6.3134 6.3134 6.3460 6.3460 6.4759 6.4759 6.4998 6.4998 6.6189 6.6189 6.6391 6.6391 9.9439 9.9439 10.1931 10.1931 10.8278 10.8278 10.9596 10.9596 11.2717 11.2717 11.3611 11.3611 11.4846 11.4846 11.6798 11.6798 11.8698 11.8698 12.0462 12.0462 12.2174 12.2174 12.2592 12.2592 12.3633 12.3633 12.4403 12.4403 12.6657 12.6657 12.8499 12.8499 13.1989 13.1989 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 7.2659 ev ! total energy = -1134.62092957 Ry Harris-Foulkes estimate = -1134.62092957 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -339.25051237 Ry hartree contribution = 276.78801691 Ry xc contribution = -307.03064775 Ry ewald contribution = -765.12778637 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Rb2CdO2.save init_run : 4.98s CPU 5.31s WALL ( 1 calls) electrons : 154.68s CPU 160.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.72s CPU 3.78s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 132.20s CPU 133.15s WALL ( 11 calls) sum_band : 18.04s CPU 20.28s WALL ( 11 calls) v_of_rho : 0.32s CPU 0.33s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.29s CPU 0.30s WALL ( 12 calls) newd : 3.88s CPU 6.32s WALL ( 12 calls) mix_rho : 0.20s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 184 calls) cegterg : 129.46s CPU 130.32s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.51s WALL ( 88 calls) addusdens : 2.97s CPU 5.08s WALL ( 11 calls) Called by *egterg: h_psi : 69.95s CPU 70.71s WALL ( 521 calls) s_psi : 8.77s CPU 8.75s WALL ( 521 calls) g_psi : 0.10s CPU 0.09s WALL ( 425 calls) cdiaghg : 39.86s CPU 40.02s WALL ( 513 calls) cegterg:over : 5.83s CPU 5.79s WALL ( 425 calls) cegterg:upda : 4.22s CPU 4.20s WALL ( 425 calls) cegterg:last : 1.48s CPU 1.47s WALL ( 88 calls) cdiaghg:chol : 1.89s CPU 1.95s WALL ( 513 calls) cdiaghg:inve : 1.60s CPU 1.60s WALL ( 513 calls) cdiaghg:para : 3.12s CPU 3.24s WALL ( 1026 calls) Called by h_psi: h_psi:vloc : 54.91s CPU 55.72s WALL ( 521 calls) h_psi:vnl : 14.92s CPU 14.85s WALL ( 521 calls) add_vuspsi : 7.58s CPU 7.57s WALL ( 521 calls) General routines calbec : 9.87s CPU 9.79s WALL ( 609 calls) fft : 0.90s CPU 0.90s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 59.40s CPU 60.39s WALL ( 243124 calls) interpolate : 0.26s CPU 0.26s WALL ( 92 calls) Parallel routines fft_scatter : 35.66s CPU 36.31s WALL ( 243572 calls) PWSCF : 2m46.83s CPU 2m55.72s WALL This run was terminated on: 6: 6:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=