Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35:57 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 86 86 23 3180 3180 457 Max 87 87 24 3184 3184 462 Sum 3103 3103 847 114523 114523 16529 bravais-lattice index = 14 lattice parameter (alat) = 11.8845 a.u. unit-cell volume = 1186.9376 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.884501 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 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: 114523 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 812, 96) NL pseudopotentials 1.71 Mb ( 406, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3181) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.76 Mb ( 812, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.90456, renormalised to 80.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 132.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 19.1 secs total energy = -551.95422697 Ry Harris-Foulkes estimate = -553.89984441 Ry estimated scf accuracy < 2.35479012 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-03, avg # of iterations = 3.3 total cpu time spent up to now is 30.3 secs total energy = -552.10723706 Ry Harris-Foulkes estimate = -555.25174994 Ry estimated scf accuracy < 7.81219389 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-03, avg # of iterations = 3.1 total cpu time spent up to now is 40.7 secs total energy = -553.26855339 Ry Harris-Foulkes estimate = -553.31638818 Ry estimated scf accuracy < 0.10019027 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 4.8 total cpu time spent up to now is 53.0 secs total energy = -553.29212807 Ry Harris-Foulkes estimate = -553.30210200 Ry estimated scf accuracy < 0.02751394 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 3.2 total cpu time spent up to now is 62.7 secs total energy = -553.29690574 Ry Harris-Foulkes estimate = -553.29720470 Ry estimated scf accuracy < 0.00151068 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 6.3 total cpu time spent up to now is 75.8 secs total energy = -553.29724503 Ry Harris-Foulkes estimate = -553.29726256 Ry estimated scf accuracy < 0.00007047 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 3.3 total cpu time spent up to now is 87.0 secs total energy = -553.29727010 Ry Harris-Foulkes estimate = -553.29727249 Ry estimated scf accuracy < 0.00000830 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.2 total cpu time spent up to now is 96.3 secs total energy = -553.29727171 Ry Harris-Foulkes estimate = -553.29727170 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 4.1 total cpu time spent up to now is 112.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14331 PWs) bands (ev): -23.2687 -23.2687 -17.3539 -17.3539 -16.7518 -16.7518 -16.7451 -16.7451 -16.7451 -16.7451 -16.6111 -16.6111 -16.6111 -16.6111 -13.2237 -13.2237 -13.1871 -13.1871 -6.9903 -6.9903 -6.7298 -6.7298 -6.7298 -6.7298 -2.5724 -2.5724 -2.0717 -2.0717 -1.5483 -1.5483 -1.5483 -1.5483 -0.8185 -0.8185 -0.8185 -0.8185 -0.7425 -0.7425 -0.4906 -0.4906 -0.4906 -0.4906 0.6804 0.6804 0.9062 0.9062 0.9366 0.9366 0.9366 0.9366 1.0847 1.0847 1.0847 1.0847 2.2759 2.2759 2.2759 2.2759 2.3048 2.3048 2.5035 2.5035 2.6878 2.6878 2.6878 2.6878 2.8702 2.8702 2.9016 2.9016 2.9016 2.9016 3.4869 3.4869 3.4869 3.4869 3.4924 3.4924 5.1482 5.1482 5.1482 5.1482 10.1980 10.1980 10.9589 10.9589 10.9589 10.9589 11.9223 11.9223 11.9223 11.9223 11.9482 11.9482 12.8930 12.9212 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 0.9332 0.9332 0.9332 0.9332 0.0000 0.0000 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 ( 14314 PWs) bands (ev): -23.2685 -23.2685 -17.3483 -17.3483 -16.7515 -16.7515 -16.7438 -16.7438 -16.7409 -16.7409 -16.6161 -16.6161 -16.6160 -16.6160 -13.2275 -13.2275 -13.1992 -13.1992 -6.9908 -6.9908 -6.7322 -6.7322 -6.7297 -6.7297 -2.4744 -2.4744 -2.0751 -2.0751 -1.4492 -1.4492 -1.3586 -1.3586 -0.8355 -0.8355 -0.8258 -0.8258 -0.6109 -0.6109 -0.4527 -0.4527 -0.4481 -0.4481 0.5959 0.5959 0.7792 0.7792 0.8249 0.8249 0.8495 0.8495 0.9779 0.9779 1.0029 1.0029 2.2683 2.2683 2.2702 2.2702 2.3098 2.3098 2.4374 2.4374 2.5642 2.5642 2.6509 2.6509 2.8527 2.8527 2.8821 2.8821 2.8992 2.8992 3.3986 3.3986 3.4523 3.4523 3.4737 3.4737 5.1817 5.1817 5.1833 5.1833 10.6537 10.6537 11.2636 11.2636 11.2705 11.2705 11.8949 11.8949 12.1200 12.1200 12.1405 12.1405 12.8844 12.8848 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 0.5439 0.5439 0.5138 0.5138 0.0000 0.0000 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 ( 14347 PWs) bands (ev): -23.2682 -23.2682 -17.3389 -17.3389 -16.7551 -16.7551 -16.7372 -16.7372 -16.7333 -16.7333 -16.6250 -16.6250 -16.6248 -16.6248 -13.2316 -13.2316 -13.2204 -13.2204 -6.9917 -6.9917 -6.7365 -6.7365 -6.7295 -6.7295 -2.2706 -2.2706 -2.1166 -2.1166 -1.2204 -1.2204 -0.9149 -0.9149 -0.9144 -0.9144 -0.7400 -0.7400 -0.4738 -0.4738 -0.3903 -0.3903 -0.3869 -0.3869 0.2911 0.2911 0.5691 0.5691 0.6397 0.6397 0.7404 0.7404 0.7814 0.7814 0.8364 0.8364 2.2121 2.2121 2.2288 2.2288 2.2599 2.2599 2.3412 2.3412 2.5292 2.5292 2.6606 2.6606 2.8094 2.8094 2.8409 2.8409 2.8493 2.8493 3.2635 3.2635 3.4031 3.4031 3.4488 3.4488 5.2337 5.2337 5.2376 5.2376 11.5009 11.5009 12.0485 12.0485 12.0723 12.0723 12.1301 12.1301 12.4889 12.4889 12.5160 12.5160 12.7648 12.7649 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 0.0254 0.0254 0.0192 0.0192 0.0000 0.0000 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 ( 14314 PWs) bands (ev): -23.2685 -23.2685 -17.3483 -17.3483 -16.7515 -16.7515 -16.7438 -16.7438 -16.7409 -16.7409 -16.6161 -16.6161 -16.6160 -16.6160 -13.2275 -13.2275 -13.1992 -13.1992 -6.9908 -6.9908 -6.7322 -6.7322 -6.7297 -6.7297 -2.4744 -2.4744 -2.0751 -2.0751 -1.4492 -1.4492 -1.3586 -1.3586 -0.8355 -0.8355 -0.8258 -0.8258 -0.6109 -0.6109 -0.4527 -0.4527 -0.4481 -0.4481 0.5959 0.5959 0.7792 0.7792 0.8249 0.8249 0.8495 0.8495 0.9779 0.9779 1.0029 1.0029 2.2683 2.2683 2.2702 2.2702 2.3098 2.3098 2.4374 2.4374 2.5642 2.5642 2.6509 2.6509 2.8527 2.8527 2.8821 2.8821 2.8992 2.8992 3.3986 3.3986 3.4523 3.4523 3.4737 3.4737 5.1817 5.1817 5.1833 5.1833 10.6537 10.6537 11.2636 11.2636 11.2705 11.2705 11.8949 11.8949 12.1200 12.1200 12.1405 12.1405 12.8845 12.8859 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 0.5439 0.5439 0.5138 0.5138 0.0000 0.0000 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 ( 14332 PWs) bands (ev): -23.2685 -23.2685 -17.3446 -17.3446 -16.7522 -16.7522 -16.7469 -16.7469 -16.7409 -16.7409 -16.6214 -16.6214 -16.6103 -16.6103 -13.2289 -13.2289 -13.2029 -13.2029 -6.9898 -6.9898 -6.7305 -6.7305 -6.7297 -6.7297 -2.4453 -2.4453 -2.0737 -2.0737 -1.4063 -1.4063 -1.3063 -1.3063 -0.8889 -0.8889 -0.7672 -0.7672 -0.6083 -0.6083 -0.4900 -0.4900 -0.3949 -0.3949 0.5860 0.5860 0.7458 0.7458 0.7863 0.7863 0.8053 0.8053 0.9503 0.9503 1.0225 1.0225 2.2347 2.2347 2.2875 2.2875 2.3069 2.3069 2.3999 2.3999 2.5912 2.5912 2.6240 2.6240 2.8405 2.8405 2.8804 2.8804 2.8923 2.8923 3.3785 3.3785 3.4270 3.4270 3.4671 3.4671 5.1514 5.1514 5.1920 5.1920 10.7420 10.7420 11.1941 11.1941 11.5767 11.5767 11.8376 11.8376 12.1823 12.1823 12.1992 12.1992 12.6895 12.6895 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 0.9167 0.9167 0.3587 0.3587 0.0000 0.0000 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 ( 14364 PWs) bands (ev): -23.2682 -23.2682 -17.3332 -17.3332 -16.7553 -16.7553 -16.7458 -16.7458 -16.7413 -16.7413 -16.6240 -16.6240 -16.6150 -16.6150 -13.2335 -13.2335 -13.2204 -13.2204 -6.9889 -6.9889 -6.7321 -6.7321 -6.7277 -6.7277 -2.2893 -2.2893 -2.0871 -2.0871 -1.2179 -1.2179 -0.9492 -0.9492 -0.8948 -0.8948 -0.7352 -0.7352 -0.5289 -0.5289 -0.4529 -0.4529 -0.3726 -0.3726 0.3915 0.3915 0.5581 0.5581 0.6524 0.6524 0.7003 0.7003 0.8242 0.8242 0.8768 0.8768 2.2027 2.2027 2.2261 2.2261 2.3125 2.3125 2.3607 2.3607 2.5212 2.5212 2.6117 2.6117 2.7987 2.7987 2.8415 2.8415 2.8689 2.8689 3.2738 3.2738 3.3645 3.3645 3.4384 3.4384 5.1832 5.1832 5.1865 5.1865 11.4014 11.4014 11.6282 11.6282 11.8456 11.8456 12.2902 12.2902 12.4283 12.4283 12.5001 12.5001 12.5627 12.5627 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 0.5159 0.5159 0.4559 0.4559 0.0000 0.0000 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 ( 14360 PWs) bands (ev): -23.2681 -23.2681 -17.3299 -17.3299 -16.7581 -16.7581 -16.7452 -16.7452 -16.7359 -16.7359 -16.6243 -16.6243 -16.6204 -16.6204 -13.2331 -13.2331 -13.2292 -13.2292 -6.9893 -6.9893 -6.7343 -6.7343 -6.7269 -6.7269 -2.1885 -2.1885 -2.1269 -2.1269 -1.0953 -1.0953 -0.9256 -0.9256 -0.7670 -0.7670 -0.6820 -0.6820 -0.5076 -0.5076 -0.4067 -0.4067 -0.3826 -0.3826 0.2190 0.2190 0.5067 0.5067 0.5790 0.5790 0.6348 0.6348 0.7515 0.7515 0.8176 0.8176 2.2312 2.2312 2.2612 2.2612 2.2976 2.2976 2.3261 2.3261 2.4623 2.4623 2.5820 2.5820 2.7900 2.7900 2.8250 2.8250 2.8659 2.8659 3.2439 3.2439 3.3381 3.3381 3.4243 3.4243 5.1684 5.1684 5.2367 5.2367 11.7421 11.7421 11.8811 11.8811 12.2581 12.2581 12.3291 12.3291 12.5780 12.5780 12.7145 12.7145 12.8019 12.8020 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 0.7598 0.7598 0.0204 0.0204 0.0000 0.0000 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 ( 14321 PWs) bands (ev): -23.2683 -23.2683 -17.3395 -17.3395 -16.7535 -16.7535 -16.7469 -16.7469 -16.7343 -16.7343 -16.6252 -16.6252 -16.6157 -16.6157 -13.2316 -13.2316 -13.2140 -13.2140 -6.9903 -6.9903 -6.7339 -6.7339 -6.7285 -6.7285 -2.3464 -2.3464 -2.0831 -2.0831 -1.2960 -1.2960 -1.0919 -1.0919 -0.8697 -0.8697 -0.7671 -0.7671 -0.5431 -0.5431 -0.4313 -0.4313 -0.3795 -0.3795 0.4846 0.4846 0.5751 0.5751 0.7030 0.7030 0.7387 0.7387 0.8374 0.8374 0.9350 0.9350 2.2131 2.2131 2.2929 2.2929 2.3141 2.3141 2.3777 2.3777 2.5073 2.5073 2.5857 2.5857 2.8251 2.8251 2.8526 2.8526 2.8834 2.8834 3.3219 3.3219 3.3884 3.3884 3.4461 3.4461 5.1666 5.1666 5.2350 5.2350 11.1620 11.1620 11.5816 11.5816 11.9273 11.9273 11.9463 11.9463 12.4036 12.4036 12.4590 12.4590 12.6400 12.6400 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 0.7833 0.7833 0.0231 0.0231 0.0000 0.0000 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 ( 14347 PWs) bands (ev): -23.2682 -23.2682 -17.3389 -17.3389 -16.7551 -16.7551 -16.7372 -16.7372 -16.7333 -16.7333 -16.6250 -16.6250 -16.6248 -16.6248 -13.2316 -13.2316 -13.2204 -13.2204 -6.9917 -6.9917 -6.7365 -6.7365 -6.7295 -6.7295 -2.2706 -2.2706 -2.1166 -2.1166 -1.2204 -1.2204 -0.9149 -0.9149 -0.9144 -0.9144 -0.7400 -0.7400 -0.4738 -0.4738 -0.3903 -0.3903 -0.3869 -0.3869 0.2911 0.2911 0.5691 0.5691 0.6397 0.6397 0.7404 0.7404 0.7814 0.7814 0.8364 0.8364 2.2121 2.2121 2.2288 2.2288 2.2599 2.2599 2.3412 2.3412 2.5292 2.5292 2.6606 2.6606 2.8094 2.8094 2.8409 2.8409 2.8493 2.8493 3.2635 3.2635 3.4031 3.4031 3.4488 3.4488 5.2337 5.2337 5.2376 5.2376 11.5009 11.5009 12.0485 12.0485 12.0723 12.0723 12.1301 12.1301 12.4889 12.4890 12.5160 12.5160 12.7648 12.7649 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 0.0254 0.0254 0.0192 0.0192 0.0000 0.0000 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 ( 14364 PWs) bands (ev): -23.2682 -23.2682 -17.3332 -17.3332 -16.7553 -16.7553 -16.7458 -16.7458 -16.7413 -16.7413 -16.6240 -16.6240 -16.6150 -16.6150 -13.2335 -13.2335 -13.2204 -13.2204 -6.9889 -6.9889 -6.7321 -6.7321 -6.7277 -6.7277 -2.2893 -2.2893 -2.0871 -2.0871 -1.2179 -1.2179 -0.9492 -0.9492 -0.8948 -0.8948 -0.7352 -0.7352 -0.5289 -0.5289 -0.4529 -0.4529 -0.3726 -0.3726 0.3915 0.3915 0.5581 0.5581 0.6524 0.6524 0.7003 0.7003 0.8242 0.8242 0.8768 0.8768 2.2027 2.2027 2.2261 2.2261 2.3125 2.3125 2.3607 2.3607 2.5212 2.5212 2.6117 2.6117 2.7987 2.7987 2.8415 2.8415 2.8689 2.8689 3.2738 3.2738 3.3645 3.3645 3.4384 3.4384 5.1832 5.1832 5.1865 5.1865 11.4014 11.4014 11.6282 11.6282 11.8456 11.8456 12.2902 12.2902 12.4283 12.4283 12.5001 12.5001 12.5627 12.5627 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 0.5159 0.5159 0.4559 0.4559 0.0000 0.0000 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 ( 14360 PWs) bands (ev): -23.2681 -23.2681 -17.3205 -17.3205 -16.7630 -16.7630 -16.7531 -16.7531 -16.7499 -16.7499 -16.6189 -16.6189 -16.6091 -16.6091 -13.2370 -13.2370 -13.2283 -13.2283 -6.9846 -6.9846 -6.7294 -6.7294 -6.7216 -6.7216 -2.2282 -2.2282 -2.0780 -2.0780 -1.1157 -1.1157 -0.9329 -0.9329 -0.7393 -0.7393 -0.6632 -0.6632 -0.5848 -0.5848 -0.4888 -0.4888 -0.3687 -0.3687 0.2902 0.2902 0.4575 0.4575 0.5643 0.5643 0.7745 0.7745 0.8051 0.8051 0.8257 0.8257 2.1600 2.1600 2.2195 2.2195 2.2730 2.2730 2.2948 2.2948 2.6131 2.6131 2.6672 2.6672 2.7477 2.7477 2.7904 2.7904 2.8838 2.8838 3.1916 3.1916 3.3265 3.3265 3.4324 3.4324 5.0822 5.0822 5.1560 5.1560 11.5507 11.5507 11.6233 11.6233 11.7140 11.7140 11.9626 11.9626 12.6225 12.6225 12.6266 12.6267 13.1537 13.1537 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 0.9994 0.9994 0.8870 0.8870 0.0000 0.0000 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 ( 14353 PWs) bands (ev): -23.2680 -23.2680 -17.3183 -17.3183 -16.7666 -16.7666 -16.7518 -16.7518 -16.7462 -16.7462 -16.6169 -16.6169 -16.6143 -16.6143 -13.2369 -13.2369 -13.2335 -13.2335 -6.9850 -6.9850 -6.7309 -6.7309 -6.7211 -6.7211 -2.1723 -2.1723 -2.0908 -2.0908 -1.0257 -1.0257 -0.9215 -0.9215 -0.7171 -0.7171 -0.6005 -0.6005 -0.5311 -0.5311 -0.4442 -0.4442 -0.3896 -0.3896 0.1883 0.1883 0.3706 0.3706 0.5466 0.5466 0.7018 0.7018 0.7553 0.7553 0.8026 0.8026 2.1930 2.1930 2.2589 2.2589 2.2788 2.2788 2.2939 2.2939 2.5314 2.5314 2.6224 2.6224 2.7466 2.7466 2.7925 2.7925 2.8841 2.8841 3.1958 3.1958 3.2934 3.2934 3.4155 3.4155 5.0732 5.0732 5.1880 5.1880 11.7745 11.7745 11.8186 11.8186 11.8776 11.8776 11.9764 11.9764 12.7056 12.7056 12.7766 12.7766 12.8881 12.8881 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 0.9997 0.9997 0.4287 0.4287 0.0000 0.0000 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 ( 14360 PWs) bands (ev): -23.2681 -23.2681 -17.3299 -17.3299 -16.7581 -16.7581 -16.7452 -16.7452 -16.7359 -16.7359 -16.6243 -16.6243 -16.6204 -16.6204 -13.2331 -13.2331 -13.2292 -13.2292 -6.9893 -6.9893 -6.7343 -6.7343 -6.7269 -6.7269 -2.1885 -2.1885 -2.1269 -2.1269 -1.0953 -1.0953 -0.9256 -0.9256 -0.7670 -0.7670 -0.6820 -0.6820 -0.5076 -0.5076 -0.4067 -0.4067 -0.3826 -0.3826 0.2190 0.2190 0.5067 0.5067 0.5790 0.5790 0.6348 0.6348 0.7515 0.7515 0.8176 0.8176 2.2312 2.2312 2.2612 2.2612 2.2976 2.2976 2.3261 2.3261 2.4623 2.4623 2.5820 2.5820 2.7900 2.7900 2.8250 2.8250 2.8659 2.8659 3.2439 3.2439 3.3381 3.3381 3.4243 3.4243 5.1684 5.1684 5.2367 5.2367 11.7421 11.7421 11.8811 11.8811 12.2581 12.2581 12.3291 12.3291 12.5780 12.5780 12.7145 12.7145 12.8019 12.8020 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 0.7598 0.7598 0.0204 0.0204 0.0000 0.0000 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 ( 14364 PWs) bands (ev): -23.2682 -23.2682 -17.3332 -17.3332 -16.7553 -16.7553 -16.7458 -16.7458 -16.7413 -16.7413 -16.6240 -16.6240 -16.6150 -16.6150 -13.2335 -13.2335 -13.2204 -13.2204 -6.9889 -6.9889 -6.7321 -6.7321 -6.7277 -6.7277 -2.2893 -2.2893 -2.0871 -2.0871 -1.2179 -1.2179 -0.9492 -0.9492 -0.8948 -0.8948 -0.7352 -0.7352 -0.5289 -0.5289 -0.4529 -0.4529 -0.3726 -0.3726 0.3915 0.3915 0.5581 0.5581 0.6524 0.6524 0.7003 0.7003 0.8242 0.8242 0.8768 0.8768 2.2027 2.2027 2.2261 2.2261 2.3125 2.3125 2.3607 2.3607 2.5212 2.5212 2.6117 2.6117 2.7987 2.7987 2.8415 2.8415 2.8689 2.8689 3.2738 3.2738 3.3645 3.3645 3.4384 3.4384 5.1832 5.1832 5.1865 5.1865 11.4014 11.4014 11.6282 11.6282 11.8456 11.8456 12.2902 12.2902 12.4283 12.4283 12.5001 12.5001 12.5627 12.5627 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 0.5159 0.5159 0.4559 0.4559 0.0000 0.0000 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 ( 14321 PWs) bands (ev): -23.2683 -23.2683 -17.3395 -17.3395 -16.7535 -16.7535 -16.7469 -16.7469 -16.7343 -16.7343 -16.6252 -16.6252 -16.6157 -16.6157 -13.2316 -13.2316 -13.2140 -13.2140 -6.9903 -6.9903 -6.7339 -6.7339 -6.7285 -6.7285 -2.3464 -2.3464 -2.0831 -2.0831 -1.2960 -1.2960 -1.0919 -1.0919 -0.8697 -0.8697 -0.7671 -0.7671 -0.5431 -0.5431 -0.4313 -0.4313 -0.3795 -0.3795 0.4846 0.4846 0.5751 0.5751 0.7030 0.7030 0.7387 0.7387 0.8374 0.8374 0.9350 0.9350 2.2131 2.2131 2.2929 2.2929 2.3141 2.3141 2.3777 2.3777 2.5073 2.5073 2.5857 2.5857 2.8251 2.8251 2.8526 2.8526 2.8834 2.8834 3.3219 3.3219 3.3884 3.3884 3.4461 3.4461 5.1666 5.1666 5.2350 5.2350 11.1620 11.1620 11.5816 11.5816 11.9273 11.9273 11.9463 11.9463 12.4036 12.4036 12.4590 12.4590 12.6400 12.6400 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 0.7833 0.7833 0.0231 0.0231 0.0000 0.0000 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 ( 14319 PWs) bands (ev): -23.2681 -23.2681 -17.3228 -17.3228 -16.7602 -16.7602 -16.7556 -16.7556 -16.7389 -16.7389 -16.6213 -16.6213 -16.6152 -16.6152 -13.2357 -13.2357 -13.2316 -13.2316 -6.9866 -6.9866 -6.7322 -6.7322 -6.7233 -6.7233 -2.1849 -2.1849 -2.0960 -2.0960 -1.0566 -1.0566 -0.9032 -0.9032 -0.7449 -0.7449 -0.6340 -0.6340 -0.5535 -0.5535 -0.4416 -0.4416 -0.3751 -0.3751 0.2663 0.2663 0.3926 0.3926 0.5513 0.5513 0.6424 0.6424 0.7764 0.7764 0.8138 0.8138 2.2008 2.2008 2.2446 2.2446 2.2961 2.2961 2.3851 2.3851 2.4973 2.4973 2.5365 2.5365 2.7595 2.7595 2.8361 2.8361 2.8611 2.8611 3.2353 3.2353 3.2958 3.2958 3.4115 3.4115 5.1033 5.1033 5.2131 5.2131 11.6799 11.6799 11.9018 11.9018 11.9331 11.9331 12.2921 12.2921 12.6111 12.6111 12.7269 12.7269 12.9154 12.9154 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 0.9974 0.9974 0.1059 0.1059 0.0000 0.0000 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 ( 14360 PWs) bands (ev): -23.2681 -23.2681 -17.3299 -17.3299 -16.7581 -16.7581 -16.7452 -16.7452 -16.7359 -16.7359 -16.6243 -16.6243 -16.6204 -16.6204 -13.2331 -13.2331 -13.2292 -13.2292 -6.9893 -6.9893 -6.7343 -6.7343 -6.7269 -6.7269 -2.1885 -2.1885 -2.1269 -2.1269 -1.0953 -1.0953 -0.9256 -0.9256 -0.7670 -0.7670 -0.6820 -0.6820 -0.5076 -0.5076 -0.4067 -0.4067 -0.3826 -0.3826 0.2190 0.2190 0.5067 0.5067 0.5790 0.5790 0.6348 0.6348 0.7515 0.7515 0.8176 0.8176 2.2312 2.2312 2.2612 2.2612 2.2976 2.2976 2.3261 2.3261 2.4623 2.4623 2.5820 2.5820 2.7900 2.7900 2.8250 2.8250 2.8659 2.8659 3.2439 3.2439 3.3381 3.3381 3.4243 3.4243 5.1684 5.1684 5.2367 5.2367 11.7421 11.7421 11.8811 11.8811 12.2581 12.2581 12.3291 12.3291 12.5780 12.5780 12.7145 12.7145 12.8019 12.8019 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 0.7598 0.7598 0.0204 0.0204 0.0000 0.0000 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 ( 14319 PWs) bands (ev): -23.2681 -23.2681 -17.3228 -17.3228 -16.7602 -16.7602 -16.7556 -16.7556 -16.7389 -16.7389 -16.6213 -16.6213 -16.6152 -16.6152 -13.2357 -13.2357 -13.2316 -13.2316 -6.9866 -6.9866 -6.7322 -6.7322 -6.7233 -6.7233 -2.1849 -2.1849 -2.0960 -2.0960 -1.0566 -1.0566 -0.9032 -0.9032 -0.7449 -0.7449 -0.6340 -0.6340 -0.5535 -0.5535 -0.4416 -0.4416 -0.3751 -0.3751 0.2663 0.2663 0.3926 0.3926 0.5513 0.5513 0.6424 0.6424 0.7764 0.7764 0.8138 0.8138 2.2008 2.2008 2.2446 2.2446 2.2961 2.2961 2.3851 2.3851 2.4973 2.4973 2.5365 2.5365 2.7595 2.7595 2.8361 2.8361 2.8611 2.8611 3.2353 3.2353 3.2958 3.2958 3.4115 3.4115 5.1033 5.1033 5.2131 5.2131 11.6799 11.6799 11.9018 11.9018 11.9331 11.9331 12.2921 12.2921 12.6111 12.6111 12.7269 12.7269 12.9154 12.9154 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 0.9974 0.9974 0.1059 0.1059 0.0000 0.0000 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 ( 14353 PWs) bands (ev): -23.2680 -23.2680 -17.3183 -17.3183 -16.7666 -16.7666 -16.7518 -16.7518 -16.7462 -16.7462 -16.6169 -16.6169 -16.6143 -16.6143 -13.2369 -13.2369 -13.2335 -13.2335 -6.9850 -6.9850 -6.7309 -6.7309 -6.7211 -6.7211 -2.1723 -2.1723 -2.0908 -2.0908 -1.0257 -1.0257 -0.9215 -0.9215 -0.7171 -0.7171 -0.6005 -0.6005 -0.5311 -0.5311 -0.4442 -0.4442 -0.3896 -0.3896 0.1883 0.1883 0.3706 0.3706 0.5466 0.5466 0.7018 0.7018 0.7553 0.7553 0.8026 0.8026 2.1930 2.1930 2.2589 2.2589 2.2788 2.2788 2.2939 2.2939 2.5314 2.5314 2.6224 2.6224 2.7466 2.7466 2.7925 2.7925 2.8841 2.8841 3.1958 3.1958 3.2934 3.2934 3.4155 3.4155 5.0732 5.0732 5.1880 5.1880 11.7745 11.7745 11.8186 11.8186 11.8776 11.8776 11.9764 11.9764 12.7056 12.7056 12.7766 12.7766 12.8881 12.8881 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 0.9997 0.9997 0.4287 0.4287 0.0000 0.0000 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 5.1841 ev ! total energy = -553.29727181 Ry Harris-Foulkes estimate = -553.29727181 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.98515571 Ry hartree contribution = 207.13009256 Ry xc contribution = -126.36735044 Ry ewald contribution = -327.07335124 Ry smearing contrib. (-TS) = -0.00150698 Ry convergence has been achieved in 9 iterations Writing output data file Cs2KCuF6.save init_run : 3.60s CPU 3.74s WALL ( 1 calls) electrons : 105.11s CPU 106.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.91s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 90.61s CPU 91.59s WALL ( 9 calls) sum_band : 11.96s CPU 12.04s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 2.66s CPU 2.70s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.45s WALL ( 361 calls) cegterg : 83.90s CPU 84.46s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.58s WALL ( 171 calls) addusdens : 0.78s CPU 0.79s WALL ( 9 calls) Called by *egterg: h_psi : 56.25s CPU 56.63s WALL ( 918 calls) s_psi : 3.60s CPU 3.54s WALL ( 918 calls) g_psi : 0.15s CPU 0.15s WALL ( 728 calls) cdiaghg : 13.66s CPU 13.79s WALL ( 899 calls) cegterg:over : 4.20s CPU 4.19s WALL ( 728 calls) cegterg:upda : 3.83s CPU 3.93s WALL ( 728 calls) cegterg:last : 1.55s CPU 1.59s WALL ( 187 calls) cdiaghg:chol : 0.77s CPU 0.82s WALL ( 899 calls) cdiaghg:inve : 0.66s CPU 0.61s WALL ( 899 calls) cdiaghg:para : 1.16s CPU 1.09s WALL ( 1798 calls) Called by h_psi: h_psi:vloc : 46.23s CPU 46.55s WALL ( 918 calls) h_psi:vnl : 9.79s CPU 9.84s WALL ( 918 calls) add_vuspsi : 5.36s CPU 5.36s WALL ( 918 calls) General routines calbec : 5.93s CPU 5.98s WALL ( 1089 calls) fft : 0.07s CPU 0.08s WALL ( 186 calls) fftw : 51.35s CPU 51.69s WALL ( 219972 calls) Parallel routines fft_scatter : 15.71s CPU 15.84s WALL ( 220158 calls) PWSCF : 1m54.78s CPU 1m58.51s WALL This run was terminated on: 17:37:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=