Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:44 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 89 24 5278 3341 484 Max 122 90 26 5281 3359 486 Sum 4357 3217 889 190073 120525 17453 bravais-lattice index = 14 lattice parameter (alat) = 12.0930 a.u. unit-cell volume = 1250.4958 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 12.092954 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Pt 10.00 195.08400 Pt( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 190073 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 120525 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 852, 84) NL pseudopotentials 1.57 Mb ( 426, 242) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5279) G-vector shells 0.01 Mb ( 982) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 852, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.62 Mb ( 242, 2, 84) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 69.92345, renormalised to 70.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 116.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 15.8 secs total energy = -435.60156169 Ry Harris-Foulkes estimate = -437.35654437 Ry estimated scf accuracy < 2.18639147 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.3 secs total energy = -435.68528118 Ry Harris-Foulkes estimate = -438.08579007 Ry estimated scf accuracy < 5.69446277 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.6 secs total energy = -436.77433765 Ry Harris-Foulkes estimate = -436.79285325 Ry estimated scf accuracy < 0.04462687 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-05, avg # of iterations = 6.3 total cpu time spent up to now is 47.9 secs total energy = -436.78658904 Ry Harris-Foulkes estimate = -436.78928155 Ry estimated scf accuracy < 0.00602280 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-06, avg # of iterations = 3.5 total cpu time spent up to now is 58.2 secs total energy = -436.78790688 Ry Harris-Foulkes estimate = -436.78786313 Ry estimated scf accuracy < 0.00009156 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 4.0 total cpu time spent up to now is 69.5 secs total energy = -436.78794025 Ry Harris-Foulkes estimate = -436.78793940 Ry estimated scf accuracy < 0.00000313 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 2.9 total cpu time spent up to now is 79.6 secs total energy = -436.78794124 Ry Harris-Foulkes estimate = -436.78794121 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 4.0 total cpu time spent up to now is 91.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15089 PWs) bands (ev): -19.2871 -19.2871 -18.8755 -18.8755 -18.8755 -18.8755 -18.7204 -18.7204 -18.6091 -18.6091 -18.6091 -18.6091 -14.5079 -14.5079 -14.4688 -14.4688 -3.8998 -3.8998 -3.3771 -3.3771 -3.3487 -3.3487 -3.3487 -3.3487 -3.0408 -3.0408 -3.0408 -3.0408 -2.6036 -2.6036 -2.1409 -2.1409 -2.1409 -2.1409 -1.4061 -1.4061 -1.0241 -1.0241 -1.0241 -1.0241 -0.9544 -0.9544 -0.4539 -0.4539 -0.4539 -0.4539 0.3645 0.3645 0.3645 0.3645 0.3933 0.3933 0.4961 0.4961 0.7145 0.7145 0.7145 0.7145 0.8840 0.8840 0.9155 0.9155 0.9155 0.9155 2.8933 2.8933 2.8933 2.8933 3.4818 3.4818 6.5659 6.5659 6.5659 6.5659 8.5069 8.5069 9.8978 9.8978 9.8978 9.8978 10.5070 10.5070 10.5530 10.5530 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 0.0000 0.0000 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 0.2449 ( 15088 PWs) bands (ev): -19.2775 -19.2775 -18.8776 -18.8776 -18.8775 -18.8775 -18.7221 -18.7221 -18.6140 -18.6140 -18.6072 -18.6072 -14.5094 -14.5094 -14.4787 -14.4787 -3.8026 -3.8026 -3.4630 -3.4630 -3.3194 -3.3194 -3.2081 -3.2081 -3.0122 -3.0122 -2.9156 -2.9156 -2.5661 -2.5661 -2.1297 -2.1297 -2.1197 -2.1197 -1.4516 -1.4516 -1.2159 -1.2159 -1.1023 -1.1023 -0.9815 -0.9815 -0.5188 -0.5188 -0.4714 -0.4714 0.3635 0.3635 0.3688 0.3688 0.3955 0.3955 0.4638 0.4638 0.5912 0.5912 0.6857 0.6857 0.8717 0.8717 0.9007 0.9007 0.9218 0.9218 2.8479 2.8479 2.8746 2.8746 3.4744 3.4744 6.5371 6.5371 6.5420 6.5420 8.9261 8.9261 10.1699 10.1699 10.1779 10.1779 10.5831 10.5831 10.8034 10.8034 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 0.0000 0.0000 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 0.4899 ( 15115 PWs) bands (ev): -19.2614 -19.2614 -18.8808 -18.8808 -18.8808 -18.8808 -18.7263 -18.7263 -18.6212 -18.6212 -18.6041 -18.6041 -14.5090 -14.5090 -14.4976 -14.4976 -3.6583 -3.6583 -3.4423 -3.4423 -3.3066 -3.3066 -3.1710 -3.1710 -2.8822 -2.8822 -2.5319 -2.5319 -2.4355 -2.4355 -2.1883 -2.1883 -2.1350 -2.1350 -1.7805 -1.7805 -1.3659 -1.3659 -1.1760 -1.1760 -1.0621 -1.0621 -0.6708 -0.6708 -0.5227 -0.5227 0.2790 0.2790 0.3316 0.3316 0.3410 0.3410 0.4194 0.4194 0.5791 0.5791 0.7214 0.7214 0.8406 0.8406 0.8694 0.8694 0.8934 0.8934 2.7750 2.7750 2.8447 2.8447 3.4629 3.4629 6.4923 6.4923 6.5050 6.5050 9.8716 9.8716 10.5207 10.5207 10.8948 10.8948 10.9130 10.9130 11.3918 11.3930 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 0.0000 0.0000 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 0.2309-0.0816 ( 15088 PWs) bands (ev): -19.2775 -19.2775 -18.8776 -18.8776 -18.8775 -18.8775 -18.7221 -18.7221 -18.6140 -18.6140 -18.6072 -18.6072 -14.5094 -14.5094 -14.4787 -14.4787 -3.8026 -3.8026 -3.4630 -3.4630 -3.3194 -3.3194 -3.2081 -3.2081 -3.0122 -3.0122 -2.9156 -2.9156 -2.5661 -2.5661 -2.1297 -2.1297 -2.1197 -2.1197 -1.4516 -1.4516 -1.2159 -1.2159 -1.1023 -1.1023 -0.9815 -0.9815 -0.5188 -0.5188 -0.4714 -0.4714 0.3635 0.3635 0.3688 0.3688 0.3955 0.3955 0.4638 0.4638 0.5912 0.5912 0.6857 0.6857 0.8717 0.8717 0.9007 0.9007 0.9218 0.9218 2.8479 2.8479 2.8746 2.8746 3.4744 3.4744 6.5371 6.5371 6.5420 6.5420 8.9261 8.9261 10.1699 10.1699 10.1779 10.1779 10.5831 10.5831 10.8033 10.8034 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 0.0000 0.0000 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 0.2309 0.1633 ( 15076 PWs) bands (ev): -19.2743 -19.2743 -18.8815 -18.8815 -18.8750 -18.8750 -18.7224 -18.7224 -18.6121 -18.6121 -18.6103 -18.6103 -14.5103 -14.5103 -14.4817 -14.4817 -3.7667 -3.7667 -3.4924 -3.4924 -3.2908 -3.2908 -3.1936 -3.1936 -2.9629 -2.9629 -2.9021 -2.9021 -2.5534 -2.5534 -2.1538 -2.1538 -2.0864 -2.0864 -1.4568 -1.4568 -1.2451 -1.2451 -1.1649 -1.1649 -0.9853 -0.9853 -0.5137 -0.5137 -0.5052 -0.5052 0.3357 0.3357 0.3662 0.3662 0.4008 0.4008 0.4500 0.4500 0.6158 0.6158 0.6376 0.6376 0.8656 0.8656 0.9080 0.9080 0.9103 0.9103 2.8334 2.8334 2.8658 2.8658 3.4726 3.4726 6.4738 6.4738 6.5761 6.5761 9.0378 9.0378 10.0906 10.0906 10.4134 10.4135 10.4803 10.4803 11.0017 11.0017 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 0.0000 0.0000 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 0.2309 0.4082 ( 15157 PWs) bands (ev): -19.2603 -19.2603 -18.8854 -18.8854 -18.8769 -18.8769 -18.7252 -18.7252 -18.6184 -18.6184 -18.6083 -18.6083 -14.5115 -14.5115 -14.4965 -14.4965 -3.6269 -3.6269 -3.5042 -3.5042 -3.2675 -3.2675 -3.1610 -3.1610 -2.8247 -2.8247 -2.5826 -2.5826 -2.4889 -2.4889 -2.2098 -2.2098 -2.0949 -2.0949 -1.6081 -1.6081 -1.4383 -1.4383 -1.2703 -1.2703 -1.0324 -1.0324 -0.6500 -0.6500 -0.5526 -0.5526 0.2741 0.2741 0.3109 0.3109 0.3956 0.3956 0.4516 0.4516 0.5432 0.5432 0.6468 0.6468 0.8388 0.8388 0.8851 0.8851 0.8951 0.8951 2.7740 2.7740 2.8323 2.8323 3.4625 3.4625 6.4087 6.4087 6.5530 6.5530 9.7713 9.7713 10.4795 10.4795 10.5260 10.5260 11.0669 11.0670 11.3219 11.3221 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 0.0000 0.0000 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 0.2309-0.5715 ( 15079 PWs) bands (ev): -19.2548 -19.2548 -18.8841 -18.8841 -18.8805 -18.8805 -18.7265 -18.7265 -18.6209 -18.6209 -18.6073 -18.6073 -14.5085 -14.5085 -14.5055 -14.5055 -3.6042 -3.6042 -3.4563 -3.4563 -3.2481 -3.2481 -3.1780 -3.1780 -2.7490 -2.7490 -2.4867 -2.4867 -2.3381 -2.3381 -2.2347 -2.2347 -2.0599 -2.0599 -1.9067 -1.9067 -1.4349 -1.4349 -1.3084 -1.3084 -1.0582 -1.0582 -0.7149 -0.7149 -0.5776 -0.5776 0.3041 0.3041 0.3494 0.3494 0.3670 0.3670 0.4111 0.4111 0.5103 0.5103 0.6392 0.6392 0.8309 0.8309 0.8682 0.8682 0.8947 0.8947 2.7588 2.7588 2.8139 2.8139 3.4571 3.4571 6.4321 6.4321 6.5040 6.5040 10.3106 10.3106 10.5997 10.5997 10.8719 10.8720 11.1899 11.1900 11.3476 11.3477 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 0.0000 0.0000 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 0.2309-0.3266 ( 15091 PWs) bands (ev): -19.2657 -19.2657 -18.8809 -18.8809 -18.8792 -18.8792 -18.7243 -18.7243 -18.6177 -18.6177 -18.6072 -18.6072 -14.5107 -14.5107 -14.4911 -14.4911 -3.6811 -3.6811 -3.4932 -3.4932 -3.2834 -3.2834 -3.1654 -3.1654 -2.9128 -2.9128 -2.6887 -2.6887 -2.5177 -2.5177 -2.1709 -2.1709 -2.0997 -2.0997 -1.4980 -1.4980 -1.4283 -1.4283 -1.2268 -1.2268 -1.0179 -1.0179 -0.6124 -0.6124 -0.5162 -0.5162 0.2925 0.2925 0.3798 0.3798 0.4122 0.4122 0.4624 0.4624 0.5284 0.5284 0.6205 0.6205 0.8539 0.8539 0.8831 0.8831 0.9127 0.9127 2.8021 2.8021 2.8418 2.8418 3.4652 3.4652 6.4941 6.4941 6.5120 6.5120 9.4986 9.4986 10.4193 10.4193 10.6507 10.6507 10.7798 10.7798 11.1315 11.1315 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 0.0000 0.0000 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 0.4619-0.1633 ( 15115 PWs) bands (ev): -19.2614 -19.2614 -18.8808 -18.8808 -18.8808 -18.8808 -18.7263 -18.7263 -18.6212 -18.6212 -18.6041 -18.6041 -14.5090 -14.5090 -14.4976 -14.4976 -3.6583 -3.6583 -3.4423 -3.4423 -3.3066 -3.3066 -3.1710 -3.1710 -2.8822 -2.8822 -2.5319 -2.5319 -2.4355 -2.4355 -2.1883 -2.1883 -2.1350 -2.1350 -1.7805 -1.7805 -1.3659 -1.3659 -1.1760 -1.1760 -1.0621 -1.0621 -0.6708 -0.6708 -0.5227 -0.5227 0.2790 0.2790 0.3316 0.3316 0.3410 0.3410 0.4194 0.4194 0.5791 0.5791 0.7214 0.7214 0.8406 0.8406 0.8694 0.8694 0.8934 0.8934 2.7750 2.7750 2.8447 2.8447 3.4629 3.4629 6.4923 6.4923 6.5050 6.5050 9.8716 9.8716 10.5207 10.5207 10.8948 10.8948 10.9130 10.9130 11.3905 11.3940 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 0.0000 0.0000 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 0.4619 0.0816 ( 15157 PWs) bands (ev): -19.2603 -19.2603 -18.8854 -18.8854 -18.8769 -18.8769 -18.7252 -18.7252 -18.6184 -18.6184 -18.6083 -18.6083 -14.5115 -14.5115 -14.4965 -14.4965 -3.6269 -3.6269 -3.5042 -3.5042 -3.2675 -3.2675 -3.1610 -3.1610 -2.8247 -2.8247 -2.5826 -2.5826 -2.4889 -2.4889 -2.2098 -2.2098 -2.0949 -2.0949 -1.6081 -1.6081 -1.4383 -1.4383 -1.2703 -1.2703 -1.0324 -1.0324 -0.6500 -0.6500 -0.5526 -0.5526 0.2741 0.2741 0.3109 0.3109 0.3956 0.3956 0.4516 0.4516 0.5432 0.5432 0.6468 0.6468 0.8388 0.8388 0.8851 0.8851 0.8951 0.8951 2.7740 2.7740 2.8323 2.8323 3.4625 3.4625 6.4087 6.4087 6.5530 6.5530 9.7713 9.7713 10.4795 10.4795 10.5260 10.5260 11.0669 11.0670 11.3220 11.3220 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 0.0000 0.0000 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 0.4619 0.3266 ( 15156 PWs) bands (ev): -19.2530 -19.2530 -18.8909 -18.8909 -18.8742 -18.8742 -18.7261 -18.7261 -18.6175 -18.6175 -18.6122 -18.6122 -14.5140 -14.5140 -14.5023 -14.5023 -3.5646 -3.5646 -3.5077 -3.5077 -3.2516 -3.2516 -3.1497 -3.1497 -2.5940 -2.5940 -2.5074 -2.5074 -2.4614 -2.4614 -2.2452 -2.2452 -2.1487 -2.1487 -1.6531 -1.6531 -1.5508 -1.5508 -1.2865 -1.2865 -1.0416 -1.0416 -0.6807 -0.6807 -0.6429 -0.6429 0.2051 0.2051 0.2806 0.2806 0.3391 0.3391 0.3740 0.3740 0.6178 0.6178 0.6923 0.6923 0.8112 0.8112 0.8623 0.8623 0.9004 0.9004 2.7270 2.7270 2.8230 2.8230 3.4613 3.4613 6.2906 6.2906 6.5909 6.5909 10.0694 10.0694 10.3848 10.3848 10.4342 10.4343 11.2055 11.2055 11.3696 11.3696 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 0.0000 0.0000 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 0.4619-0.6532 ( 15110 PWs) bands (ev): -19.2495 -19.2495 -18.8903 -18.8903 -18.8765 -18.8765 -18.7266 -18.7266 -18.6184 -18.6184 -18.6122 -18.6122 -14.5127 -14.5127 -14.5073 -14.5073 -3.5760 -3.5760 -3.4528 -3.4528 -3.2245 -3.2245 -3.1630 -3.1630 -2.5187 -2.5187 -2.4571 -2.4571 -2.3800 -2.3800 -2.3269 -2.3269 -2.0524 -2.0524 -1.8096 -1.8096 -1.6170 -1.6170 -1.3186 -1.3186 -1.0466 -1.0466 -0.7244 -0.7244 -0.6642 -0.6642 0.2477 0.2477 0.3128 0.3128 0.3467 0.3467 0.3799 0.3799 0.5511 0.5511 0.6557 0.6557 0.8089 0.8089 0.8569 0.8569 0.9008 0.9008 2.7253 2.7253 2.8044 2.8044 3.4562 3.4562 6.3063 6.3063 6.5604 6.5604 10.4593 10.4593 10.6120 10.6120 10.6996 10.6996 10.9088 10.9088 11.1540 11.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4619-0.4082 ( 15079 PWs) bands (ev): -19.2548 -19.2548 -18.8841 -18.8841 -18.8805 -18.8805 -18.7265 -18.7265 -18.6209 -18.6209 -18.6073 -18.6073 -14.5085 -14.5085 -14.5055 -14.5055 -3.6042 -3.6042 -3.4563 -3.4563 -3.2481 -3.2481 -3.1780 -3.1780 -2.7490 -2.7490 -2.4867 -2.4867 -2.3381 -2.3381 -2.2347 -2.2347 -2.0599 -2.0599 -1.9067 -1.9067 -1.4349 -1.4349 -1.3084 -1.3084 -1.0582 -1.0582 -0.7149 -0.7149 -0.5776 -0.5776 0.3041 0.3041 0.3494 0.3494 0.3670 0.3670 0.4111 0.4111 0.5103 0.5103 0.6392 0.6392 0.8309 0.8309 0.8682 0.8682 0.8947 0.8947 2.7588 2.7588 2.8139 2.8139 3.4571 3.4571 6.4321 6.4321 6.5040 6.5040 10.3106 10.3106 10.5997 10.5997 10.8719 10.8719 11.1899 11.1900 11.3476 11.3476 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 0.0000 0.0000 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 0.3464-0.2449 ( 15157 PWs) bands (ev): -19.2603 -19.2603 -18.8854 -18.8854 -18.8769 -18.8769 -18.7252 -18.7252 -18.6184 -18.6184 -18.6083 -18.6083 -14.5115 -14.5115 -14.4965 -14.4965 -3.6269 -3.6269 -3.5042 -3.5042 -3.2675 -3.2675 -3.1610 -3.1610 -2.8247 -2.8247 -2.5826 -2.5826 -2.4889 -2.4889 -2.2098 -2.2098 -2.0949 -2.0949 -1.6081 -1.6081 -1.4383 -1.4383 -1.2703 -1.2703 -1.0324 -1.0324 -0.6500 -0.6500 -0.5526 -0.5526 0.2741 0.2741 0.3109 0.3109 0.3956 0.3956 0.4516 0.4516 0.5432 0.5432 0.6468 0.6468 0.8388 0.8388 0.8851 0.8851 0.8951 0.8951 2.7740 2.7740 2.8323 2.8323 3.4625 3.4625 6.4087 6.4087 6.5530 6.5530 9.7713 9.7713 10.4795 10.4795 10.5260 10.5260 11.0669 11.0670 11.3220 11.3220 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 0.0000 0.0000 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 0.3464-0.0000 ( 15091 PWs) bands (ev): -19.2657 -19.2657 -18.8809 -18.8809 -18.8792 -18.8792 -18.7243 -18.7243 -18.6177 -18.6177 -18.6072 -18.6072 -14.5107 -14.5107 -14.4911 -14.4911 -3.6811 -3.6811 -3.4932 -3.4932 -3.2834 -3.2834 -3.1654 -3.1654 -2.9128 -2.9128 -2.6887 -2.6887 -2.5177 -2.5177 -2.1709 -2.1709 -2.0997 -2.0997 -1.4980 -1.4980 -1.4283 -1.4283 -1.2268 -1.2268 -1.0179 -1.0179 -0.6124 -0.6124 -0.5162 -0.5162 0.2925 0.2925 0.3798 0.3798 0.4122 0.4122 0.4624 0.4624 0.5284 0.5284 0.6205 0.6205 0.8539 0.8539 0.8831 0.8831 0.9127 0.9127 2.8021 2.8021 2.8418 2.8418 3.4652 3.4652 6.4941 6.4941 6.5120 6.5120 9.4986 9.4986 10.4193 10.4193 10.6507 10.6507 10.7798 10.7798 11.1315 11.1315 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 0.0000 0.0000 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 0.3464-0.7348 ( 15094 PWs) bands (ev): -19.2515 -19.2515 -18.8878 -18.8878 -18.8783 -18.8783 -18.7263 -18.7263 -18.6186 -18.6186 -18.6113 -18.6113 -14.5115 -14.5115 -14.5063 -14.5063 -3.5776 -3.5776 -3.4694 -3.4694 -3.2252 -3.2252 -3.1671 -3.1671 -2.6239 -2.6239 -2.4656 -2.4656 -2.3960 -2.3960 -2.2871 -2.2871 -2.0464 -2.0464 -1.7644 -1.7644 -1.5907 -1.5907 -1.3447 -1.3447 -1.0424 -1.0424 -0.7156 -0.7156 -0.6314 -0.6314 0.2770 0.2770 0.3273 0.3273 0.3576 0.3576 0.4594 0.4594 0.5275 0.5275 0.5779 0.5779 0.8172 0.8172 0.8766 0.8766 0.8891 0.8891 2.7467 2.7467 2.7997 2.7997 3.4554 3.4554 6.3594 6.3594 6.5335 6.5335 10.3746 10.3746 10.6453 10.6453 10.7941 10.7941 10.9601 10.9601 11.3112 11.3112 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 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 15079 PWs) bands (ev): -19.2548 -19.2548 -18.8841 -18.8841 -18.8805 -18.8805 -18.7265 -18.7265 -18.6209 -18.6209 -18.6073 -18.6073 -14.5085 -14.5085 -14.5055 -14.5055 -3.6042 -3.6042 -3.4563 -3.4563 -3.2481 -3.2481 -3.1780 -3.1780 -2.7490 -2.7490 -2.4867 -2.4867 -2.3381 -2.3381 -2.2347 -2.2347 -2.0599 -2.0599 -1.9067 -1.9067 -1.4349 -1.4349 -1.3084 -1.3084 -1.0582 -1.0582 -0.7149 -0.7149 -0.5776 -0.5776 0.3041 0.3041 0.3494 0.3494 0.3670 0.3670 0.4111 0.4111 0.5103 0.5103 0.6392 0.6392 0.8309 0.8309 0.8682 0.8682 0.8947 0.8947 2.7588 2.7588 2.8139 2.8139 3.4571 3.4571 6.4321 6.4321 6.5040 6.5040 10.3106 10.3106 10.5997 10.5997 10.8719 10.8719 11.1900 11.1900 11.3476 11.3476 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 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 15094 PWs) bands (ev): -19.2515 -19.2515 -18.8878 -18.8878 -18.8783 -18.8783 -18.7263 -18.7263 -18.6186 -18.6186 -18.6113 -18.6113 -14.5115 -14.5115 -14.5063 -14.5063 -3.5776 -3.5776 -3.4694 -3.4694 -3.2252 -3.2252 -3.1671 -3.1671 -2.6239 -2.6239 -2.4656 -2.4656 -2.3960 -2.3960 -2.2871 -2.2871 -2.0464 -2.0464 -1.7644 -1.7644 -1.5907 -1.5907 -1.3447 -1.3447 -1.0424 -1.0424 -0.7156 -0.7156 -0.6314 -0.6314 0.2770 0.2770 0.3273 0.3273 0.3576 0.3576 0.4594 0.4594 0.5275 0.5275 0.5779 0.5779 0.8172 0.8172 0.8766 0.8766 0.8891 0.8891 2.7467 2.7467 2.7997 2.7997 3.4554 3.4554 6.3594 6.3594 6.5335 6.5335 10.3746 10.3747 10.6453 10.6453 10.7941 10.7941 10.9601 10.9601 11.3112 11.3112 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 15110 PWs) bands (ev): -19.2495 -19.2495 -18.8903 -18.8903 -18.8765 -18.8765 -18.7266 -18.7266 -18.6184 -18.6184 -18.6122 -18.6122 -14.5127 -14.5127 -14.5073 -14.5073 -3.5760 -3.5760 -3.4528 -3.4528 -3.2245 -3.2245 -3.1630 -3.1630 -2.5187 -2.5187 -2.4571 -2.4571 -2.3800 -2.3800 -2.3269 -2.3269 -2.0524 -2.0524 -1.8096 -1.8096 -1.6170 -1.6170 -1.3186 -1.3186 -1.0466 -1.0466 -0.7244 -0.7244 -0.6642 -0.6642 0.2477 0.2477 0.3128 0.3128 0.3467 0.3467 0.3799 0.3799 0.5511 0.5511 0.6557 0.6557 0.8089 0.8089 0.8569 0.8569 0.9008 0.9008 2.7253 2.7253 2.8044 2.8044 3.4562 3.4562 6.3063 6.3063 6.5604 6.5604 10.4593 10.4593 10.6120 10.6120 10.6996 10.6996 10.9088 10.9088 11.1540 11.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 5.6583 ev ! total energy = -436.78794131 Ry Harris-Foulkes estimate = -436.78794131 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.55605023 Ry hartree contribution = 169.40746153 Ry xc contribution = -93.91489362 Ry ewald contribution = -253.72445900 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2PtF6.save init_run : 3.16s CPU 3.41s WALL ( 1 calls) electrons : 85.10s CPU 86.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 2.56s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 73.07s CPU 73.59s WALL ( 8 calls) sum_band : 9.70s CPU 10.05s WALL ( 8 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.12s WALL ( 9 calls) newd : 2.29s CPU 2.66s WALL ( 9 calls) mix_rho : 0.08s CPU 0.09s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.39s WALL ( 323 calls) cegterg : 67.50s CPU 67.85s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.35s WALL ( 152 calls) addusdens : 0.49s CPU 0.79s WALL ( 8 calls) Called by *egterg: h_psi : 46.66s CPU 46.96s WALL ( 822 calls) s_psi : 2.48s CPU 2.47s WALL ( 822 calls) g_psi : 0.16s CPU 0.13s WALL ( 651 calls) cdiaghg : 10.38s CPU 10.47s WALL ( 803 calls) cegterg:over : 3.52s CPU 3.44s WALL ( 651 calls) cegterg:upda : 3.12s CPU 3.16s WALL ( 651 calls) cegterg:last : 0.93s CPU 0.93s WALL ( 152 calls) cdiaghg:chol : 0.53s CPU 0.62s WALL ( 803 calls) cdiaghg:inve : 0.42s CPU 0.44s WALL ( 803 calls) cdiaghg:para : 0.82s CPU 0.80s WALL ( 1606 calls) Called by h_psi: h_psi:vloc : 39.26s CPU 39.51s WALL ( 822 calls) h_psi:vnl : 7.18s CPU 7.23s WALL ( 822 calls) add_vuspsi : 3.93s CPU 3.94s WALL ( 822 calls) General routines calbec : 4.20s CPU 4.33s WALL ( 974 calls) fft : 0.32s CPU 0.29s WALL ( 263 calls) ffts : 0.01s CPU 0.03s WALL ( 68 calls) fftw : 42.70s CPU 42.95s WALL ( 177140 calls) interpolate : 0.10s CPU 0.10s WALL ( 68 calls) Parallel routines fft_scatter : 13.72s CPU 13.61s WALL ( 177471 calls) PWSCF : 1m33.08s CPU 1m36.29s WALL This run was terminated on: 17:39:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=