Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:59:26 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 50 13 3373 1965 279 Max 72 51 14 3377 1997 285 Sum 5137 3607 979 242921 142463 20275 bravais-lattice index = 14 lattice parameter (alat) = 12.7718 a.u. unit-cell volume = 1473.1182 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 12.771763 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 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: 242921 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 142463 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 504, 100) NL pseudopotentials 1.06 Mb ( 252, 276) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3374) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 504, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.90393, renormalised to 84.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 161.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 22.7 secs total energy = -584.77131343 Ry Harris-Foulkes estimate = -586.23672191 Ry estimated scf accuracy < 1.85508176 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.9 total cpu time spent up to now is 38.1 secs total energy = -585.00679760 Ry Harris-Foulkes estimate = -586.38601450 Ry estimated scf accuracy < 3.05188738 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.1 total cpu time spent up to now is 51.0 secs total energy = -585.66268722 Ry Harris-Foulkes estimate = -585.67280069 Ry estimated scf accuracy < 0.02966682 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.53E-05, avg # of iterations = 9.3 total cpu time spent up to now is 70.0 secs total energy = -585.67024508 Ry Harris-Foulkes estimate = -585.67017892 Ry estimated scf accuracy < 0.00051363 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.11E-07, avg # of iterations = 11.4 total cpu time spent up to now is 93.6 secs total energy = -585.67044070 Ry Harris-Foulkes estimate = -585.67044790 Ry estimated scf accuracy < 0.00004098 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 2.4 total cpu time spent up to now is 107.0 secs total energy = -585.67045400 Ry Harris-Foulkes estimate = -585.67045314 Ry estimated scf accuracy < 0.00000258 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 122.9 secs total energy = -585.67045525 Ry Harris-Foulkes estimate = -585.67045525 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 136.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17933 PWs) bands (ev): -22.9631 -22.9631 -19.0650 -19.0650 -19.0650 -19.0650 -17.3882 -17.3882 -17.2499 -17.2499 -17.2499 -17.2499 -17.1479 -17.1479 -17.1268 -17.1268 -17.1268 -17.1268 -15.9143 -15.9143 -15.4494 -15.4494 -15.4494 -15.4494 -14.4389 -14.4389 -14.4284 -14.4284 -6.7139 -6.7139 -6.4537 -6.4537 -6.4537 -6.4537 -4.9442 -4.9442 -3.4188 -3.4188 -3.2139 -3.2139 -2.1177 -2.1177 -2.1177 -2.1177 -1.8215 -1.8215 -1.8215 -1.8215 -0.1630 -0.1630 0.3843 0.3843 0.3843 0.3843 1.3868 1.3868 1.3868 1.3868 1.4125 1.4125 1.5597 1.5597 1.5597 1.5597 1.6135 1.6135 1.6135 1.6135 1.6418 1.6418 1.7053 1.7053 1.8315 1.8315 1.8315 1.8315 1.9238 1.9238 1.9553 1.9553 1.9553 1.9553 3.5402 3.5402 7.9856 7.9856 9.3366 9.3366 9.3366 9.3366 9.5656 9.5656 9.9370 9.9370 9.9370 9.9370 11.8179 11.8179 11.8716 11.8716 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 0.0000 0.0000 0.0000 0.0000 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 ( 17793 PWs) bands (ev): -22.9630 -22.9630 -19.0653 -19.0653 -19.0653 -19.0653 -17.3899 -17.3899 -17.2553 -17.2553 -17.2550 -17.2550 -17.1415 -17.1415 -17.1214 -17.1214 -17.1193 -17.1193 -15.9144 -15.9144 -15.4524 -15.4524 -15.4524 -15.4524 -14.4413 -14.4413 -14.4329 -14.4329 -6.7194 -6.7194 -6.4744 -6.4744 -6.4478 -6.4478 -4.8812 -4.8812 -3.3790 -3.3790 -3.2116 -3.2116 -2.0715 -2.0715 -2.0397 -2.0397 -1.8279 -1.8279 -1.7894 -1.7894 -0.2355 -0.2355 0.2678 0.2678 0.3050 0.3050 1.3720 1.3720 1.4544 1.4544 1.4627 1.4627 1.4743 1.4743 1.5167 1.5167 1.5920 1.5920 1.5936 1.5936 1.6203 1.6203 1.6493 1.6493 1.7543 1.7543 1.8133 1.8133 1.8923 1.8923 1.9270 1.9270 1.9282 1.9282 3.6978 3.6978 8.0179 8.0179 9.2979 9.2979 9.4799 9.4799 10.0903 10.0903 10.1985 10.1985 10.2078 10.2079 11.6824 11.6824 11.8616 11.9211 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 0.0000 0.0000 0.0000 0.0000 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 ( 17778 PWs) bands (ev): -22.9628 -22.9628 -19.0660 -19.0660 -19.0659 -19.0659 -17.3923 -17.3923 -17.2628 -17.2628 -17.2623 -17.2623 -17.1325 -17.1325 -17.1127 -17.1127 -17.1081 -17.1081 -15.9144 -15.9144 -15.4574 -15.4574 -15.4573 -15.4573 -14.4443 -14.4443 -14.4411 -14.4411 -6.7325 -6.7325 -6.4991 -6.4991 -6.4381 -6.4381 -4.7843 -4.7843 -3.2936 -3.2936 -3.2260 -3.2260 -1.9665 -1.9665 -1.8670 -1.8670 -1.8668 -1.8668 -1.7583 -1.7583 -0.3600 -0.3600 0.0802 0.0802 0.1918 0.1918 1.2228 1.2228 1.3980 1.3980 1.4315 1.4315 1.4460 1.4460 1.5415 1.5415 1.5470 1.5470 1.5687 1.5687 1.5806 1.5806 1.6951 1.6951 1.7031 1.7031 1.7724 1.7724 1.8473 1.8473 1.8737 1.8737 1.8978 1.8978 3.9243 3.9243 8.0855 8.0855 9.4848 9.4848 9.7532 9.7532 10.8597 10.8597 10.8779 10.8779 10.9361 10.9361 11.5284 11.5284 11.6904 11.6905 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 0.0000 0.0000 0.0000 0.0000 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 ( 17793 PWs) bands (ev): -22.9630 -22.9630 -19.0653 -19.0653 -19.0653 -19.0653 -17.3899 -17.3899 -17.2553 -17.2553 -17.2550 -17.2550 -17.1415 -17.1415 -17.1214 -17.1214 -17.1193 -17.1193 -15.9144 -15.9144 -15.4524 -15.4524 -15.4524 -15.4524 -14.4413 -14.4413 -14.4329 -14.4329 -6.7194 -6.7194 -6.4744 -6.4744 -6.4478 -6.4478 -4.8812 -4.8812 -3.3790 -3.3790 -3.2116 -3.2116 -2.0715 -2.0715 -2.0397 -2.0397 -1.8279 -1.8279 -1.7894 -1.7894 -0.2355 -0.2355 0.2678 0.2678 0.3050 0.3050 1.3720 1.3720 1.4544 1.4544 1.4627 1.4627 1.4743 1.4743 1.5167 1.5167 1.5920 1.5920 1.5936 1.5936 1.6203 1.6203 1.6493 1.6493 1.7543 1.7543 1.8133 1.8133 1.8923 1.8923 1.9270 1.9270 1.9282 1.9282 3.6978 3.6978 8.0179 8.0179 9.2979 9.2979 9.4799 9.4799 10.0903 10.0903 10.1985 10.1985 10.2078 10.2078 11.6824 11.6825 11.8617 11.9199 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 0.0000 0.0000 0.0000 0.0000 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 ( 17802 PWs) bands (ev): -22.9630 -22.9630 -19.0655 -19.0655 -19.0649 -19.0649 -17.3876 -17.3876 -17.2582 -17.2582 -17.2497 -17.2497 -17.1452 -17.1452 -17.1276 -17.1276 -17.1143 -17.1143 -15.9144 -15.9144 -15.4549 -15.4549 -15.4493 -15.4493 -14.4422 -14.4422 -14.4343 -14.4343 -6.7171 -6.7171 -6.4678 -6.4678 -6.4530 -6.4530 -4.8870 -4.8870 -3.3693 -3.3693 -3.2080 -3.2080 -2.0786 -2.0786 -1.9956 -1.9956 -1.8199 -1.8199 -1.7794 -1.7794 -0.2393 -0.2393 0.2470 0.2470 0.3513 0.3513 1.3393 1.3393 1.3858 1.3858 1.4668 1.4668 1.4927 1.4927 1.4999 1.4999 1.5840 1.5840 1.5985 1.5985 1.6219 1.6219 1.6243 1.6243 1.7409 1.7409 1.7859 1.7859 1.8697 1.8697 1.8999 1.8999 1.9447 1.9447 3.7100 3.7100 8.0414 8.0414 9.2801 9.2801 9.6081 9.6081 10.1504 10.1504 10.1648 10.1648 10.4798 10.4798 11.7002 11.7002 11.8702 11.8702 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 0.0000 0.0000 0.0000 0.0000 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 ( 17770 PWs) bands (ev): -22.9629 -22.9629 -19.0655 -19.0655 -19.0653 -19.0653 -17.3848 -17.3848 -17.2601 -17.2601 -17.2549 -17.2549 -17.1403 -17.1403 -17.1216 -17.1216 -17.1147 -17.1147 -15.9145 -15.9145 -15.4563 -15.4563 -15.4524 -15.4524 -14.4453 -14.4453 -14.4409 -14.4409 -6.7205 -6.7205 -6.4823 -6.4823 -6.4446 -6.4446 -4.8459 -4.8459 -3.3059 -3.3059 -3.2101 -3.2101 -2.0031 -2.0031 -1.8600 -1.8600 -1.8280 -1.8280 -1.7417 -1.7417 -0.2902 -0.2902 0.1604 0.1604 0.2530 0.2530 1.2060 1.2060 1.3754 1.3754 1.4262 1.4262 1.4536 1.4536 1.4799 1.4799 1.5376 1.5376 1.5504 1.5504 1.5839 1.5839 1.6483 1.6483 1.7013 1.7013 1.7467 1.7467 1.8177 1.8177 1.8533 1.8533 1.9197 1.9197 3.8418 3.8418 8.1432 8.1432 9.4903 9.4903 9.8623 9.8623 10.5394 10.5394 10.6615 10.6615 11.2009 11.2009 11.4110 11.4110 11.6098 11.6098 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 0.0000 0.0000 0.0000 0.0000 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 ( 17819 PWs) bands (ev): -22.9628 -22.9628 -19.0659 -19.0659 -19.0653 -19.0653 -17.3856 -17.3856 -17.2625 -17.2625 -17.2574 -17.2574 -17.1386 -17.1386 -17.1182 -17.1182 -17.1103 -17.1103 -15.9145 -15.9145 -15.4573 -15.4573 -15.4547 -15.4547 -14.4453 -14.4453 -14.4446 -14.4446 -6.7249 -6.7249 -6.4907 -6.4907 -6.4410 -6.4410 -4.8150 -4.8150 -3.2564 -3.2564 -3.2341 -3.2341 -1.9091 -1.9091 -1.8940 -1.8940 -1.7878 -1.7878 -1.7453 -1.7453 -0.3343 -0.3343 0.0918 0.0918 0.2162 0.2162 1.1869 1.1869 1.2682 1.2682 1.4154 1.4154 1.4577 1.4577 1.5227 1.5227 1.5437 1.5437 1.5525 1.5525 1.5669 1.5669 1.6571 1.6571 1.6828 1.6828 1.7213 1.7213 1.8187 1.8187 1.8500 1.8500 1.8870 1.8870 3.9123 3.9123 8.1835 8.1835 9.6819 9.6819 9.8857 9.8857 10.8756 10.8756 11.0883 11.0883 11.1740 11.1740 11.4316 11.4316 11.5632 11.5632 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 0.0000 0.0000 0.0000 0.0000 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 ( 17810 PWs) bands (ev): -22.9629 -22.9629 -19.0659 -19.0659 -19.0652 -19.0652 -17.3889 -17.3889 -17.2626 -17.2626 -17.2536 -17.2536 -17.1418 -17.1418 -17.1194 -17.1194 -17.1099 -17.1099 -15.9144 -15.9144 -15.4573 -15.4573 -15.4523 -15.4523 -14.4440 -14.4440 -14.4385 -14.4385 -6.7233 -6.7233 -6.4858 -6.4858 -6.4447 -6.4447 -4.8346 -4.8346 -3.3261 -3.3261 -3.2124 -3.2124 -2.0101 -2.0101 -1.9279 -1.9279 -1.8387 -1.8387 -1.7544 -1.7544 -0.3042 -0.3042 0.1430 0.1430 0.2862 0.2862 1.2798 1.2798 1.3880 1.3880 1.4274 1.4274 1.4516 1.4516 1.5385 1.5385 1.5631 1.5631 1.5765 1.5765 1.5941 1.5941 1.6550 1.6550 1.6944 1.6944 1.7545 1.7545 1.8604 1.8604 1.8937 1.8937 1.8989 1.8989 3.8329 3.8329 8.0870 8.0870 9.4257 9.4257 9.7088 9.7088 10.4002 10.4002 10.6740 10.6740 10.7323 10.7323 11.5229 11.5229 11.7916 11.7918 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 0.0000 0.0000 0.0000 0.0000 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 ( 17778 PWs) bands (ev): -22.9628 -22.9628 -19.0660 -19.0660 -19.0659 -19.0659 -17.3923 -17.3923 -17.2628 -17.2628 -17.2623 -17.2623 -17.1325 -17.1325 -17.1127 -17.1127 -17.1081 -17.1081 -15.9144 -15.9144 -15.4574 -15.4574 -15.4573 -15.4573 -14.4443 -14.4443 -14.4411 -14.4411 -6.7325 -6.7325 -6.4991 -6.4991 -6.4381 -6.4381 -4.7843 -4.7843 -3.2936 -3.2936 -3.2260 -3.2260 -1.9665 -1.9665 -1.8670 -1.8670 -1.8668 -1.8668 -1.7583 -1.7583 -0.3600 -0.3600 0.0802 0.0802 0.1918 0.1918 1.2228 1.2228 1.3980 1.3980 1.4315 1.4315 1.4460 1.4460 1.5415 1.5415 1.5470 1.5470 1.5687 1.5687 1.5806 1.5806 1.6951 1.6951 1.7031 1.7031 1.7724 1.7724 1.8473 1.8473 1.8737 1.8737 1.8978 1.8978 3.9243 3.9243 8.0855 8.0855 9.4848 9.4848 9.7532 9.7532 10.8597 10.8597 10.8779 10.8779 10.9361 10.9361 11.5285 11.5285 11.7075 11.7093 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 0.0000 0.0000 0.0000 0.0000 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 ( 17770 PWs) bands (ev): -22.9629 -22.9629 -19.0655 -19.0655 -19.0653 -19.0653 -17.3848 -17.3848 -17.2601 -17.2601 -17.2549 -17.2549 -17.1403 -17.1403 -17.1216 -17.1216 -17.1147 -17.1147 -15.9145 -15.9145 -15.4563 -15.4563 -15.4524 -15.4524 -14.4453 -14.4453 -14.4409 -14.4409 -6.7205 -6.7205 -6.4823 -6.4823 -6.4446 -6.4446 -4.8459 -4.8459 -3.3059 -3.3059 -3.2101 -3.2101 -2.0031 -2.0031 -1.8600 -1.8600 -1.8280 -1.8280 -1.7417 -1.7417 -0.2902 -0.2902 0.1604 0.1604 0.2530 0.2530 1.2060 1.2060 1.3754 1.3754 1.4262 1.4262 1.4536 1.4536 1.4799 1.4799 1.5376 1.5376 1.5504 1.5504 1.5839 1.5839 1.6483 1.6483 1.7013 1.7013 1.7467 1.7467 1.8177 1.8177 1.8533 1.8533 1.9197 1.9197 3.8418 3.8418 8.1432 8.1432 9.4903 9.4903 9.8623 9.8623 10.5394 10.5394 10.6615 10.6615 11.2009 11.2009 11.4110 11.4110 11.6098 11.6098 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 0.0000 0.0000 0.0000 0.0000 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 ( 17790 PWs) bands (ev): -22.9629 -22.9629 -19.0649 -19.0649 -19.0647 -19.0647 -17.3724 -17.3724 -17.2536 -17.2536 -17.2493 -17.2493 -17.1495 -17.1495 -17.1289 -17.1289 -17.1284 -17.1284 -15.9145 -15.9145 -15.4531 -15.4531 -15.4493 -15.4493 -14.4477 -14.4477 -14.4437 -14.4437 -6.7089 -6.7089 -6.4568 -6.4568 -6.4519 -6.4519 -4.9156 -4.9156 -3.2909 -3.2909 -3.1962 -3.1962 -2.0126 -2.0126 -1.8044 -1.8044 -1.7611 -1.7611 -1.7061 -1.7061 -0.2088 -0.2088 0.2477 0.2477 0.2880 0.2880 1.0761 1.0761 1.3174 1.3174 1.3842 1.3842 1.3951 1.3951 1.4151 1.4151 1.4949 1.4949 1.5329 1.5329 1.5849 1.5849 1.6061 1.6061 1.7132 1.7132 1.7322 1.7322 1.7714 1.7714 1.7948 1.7948 1.9385 1.9385 3.7756 3.7756 8.2642 8.2642 9.5891 9.5891 10.1651 10.1651 10.5384 10.5384 10.6557 10.6557 11.0525 11.0525 11.6174 11.6175 11.9374 11.9393 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 0.0000 0.0000 0.0000 0.0000 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 ( 17788 PWs) bands (ev): -22.9628 -22.9628 -19.0653 -19.0653 -19.0646 -19.0646 -17.3729 -17.3729 -17.2547 -17.2547 -17.2515 -17.2515 -17.1496 -17.1496 -17.1290 -17.1290 -17.1218 -17.1218 -15.9145 -15.9145 -15.4524 -15.4524 -15.4520 -15.4520 -14.4478 -14.4478 -14.4458 -14.4458 -6.7108 -6.7108 -6.4649 -6.4649 -6.4481 -6.4481 -4.8967 -4.8967 -3.2625 -3.2625 -3.2078 -3.2078 -1.9643 -1.9643 -1.8263 -1.8263 -1.7222 -1.7222 -1.7114 -1.7114 -0.2360 -0.2360 0.1963 0.1963 0.2633 0.2633 1.0739 1.0739 1.3022 1.3022 1.3108 1.3108 1.3986 1.3986 1.4407 1.4407 1.5276 1.5276 1.5356 1.5356 1.5740 1.5740 1.6265 1.6265 1.6790 1.6790 1.7307 1.7307 1.7485 1.7485 1.7930 1.7930 1.9203 1.9203 3.8187 3.8187 8.3035 8.3035 9.7581 9.7581 10.1507 10.1507 10.7759 10.7759 10.8241 10.8241 10.9409 10.9409 11.6204 11.6205 11.8486 11.8486 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 0.0000 0.0000 0.0000 0.0000 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 ( 17819 PWs) bands (ev): -22.9628 -22.9628 -19.0659 -19.0659 -19.0653 -19.0653 -17.3856 -17.3856 -17.2625 -17.2625 -17.2574 -17.2574 -17.1386 -17.1386 -17.1182 -17.1182 -17.1103 -17.1103 -15.9145 -15.9145 -15.4573 -15.4573 -15.4547 -15.4547 -14.4453 -14.4453 -14.4446 -14.4446 -6.7249 -6.7249 -6.4907 -6.4907 -6.4410 -6.4410 -4.8150 -4.8150 -3.2564 -3.2564 -3.2341 -3.2341 -1.9091 -1.9091 -1.8940 -1.8940 -1.7878 -1.7878 -1.7453 -1.7453 -0.3343 -0.3343 0.0918 0.0918 0.2162 0.2162 1.1869 1.1869 1.2682 1.2682 1.4154 1.4154 1.4577 1.4577 1.5227 1.5227 1.5437 1.5437 1.5525 1.5525 1.5669 1.5669 1.6571 1.6571 1.6828 1.6828 1.7213 1.7213 1.8187 1.8187 1.8500 1.8500 1.8870 1.8870 3.9123 3.9123 8.1835 8.1835 9.6819 9.6819 9.8857 9.8857 10.8756 10.8756 11.0883 11.0883 11.1740 11.1740 11.4316 11.4316 11.5632 11.5632 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 0.0000 0.0000 0.0000 0.0000 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 ( 17770 PWs) bands (ev): -22.9629 -22.9629 -19.0655 -19.0655 -19.0653 -19.0653 -17.3848 -17.3848 -17.2601 -17.2601 -17.2549 -17.2549 -17.1403 -17.1403 -17.1216 -17.1216 -17.1147 -17.1147 -15.9145 -15.9145 -15.4563 -15.4563 -15.4524 -15.4524 -14.4453 -14.4453 -14.4409 -14.4409 -6.7205 -6.7205 -6.4823 -6.4823 -6.4446 -6.4446 -4.8459 -4.8459 -3.3059 -3.3059 -3.2101 -3.2101 -2.0031 -2.0031 -1.8600 -1.8600 -1.8280 -1.8280 -1.7417 -1.7417 -0.2902 -0.2902 0.1604 0.1604 0.2530 0.2530 1.2060 1.2060 1.3754 1.3754 1.4262 1.4262 1.4536 1.4536 1.4799 1.4799 1.5376 1.5376 1.5504 1.5504 1.5839 1.5839 1.6483 1.6483 1.7013 1.7013 1.7467 1.7467 1.8177 1.8177 1.8533 1.8533 1.9197 1.9197 3.8418 3.8418 8.1432 8.1432 9.4903 9.4903 9.8623 9.8623 10.5394 10.5394 10.6615 10.6615 11.2009 11.2009 11.4110 11.4110 11.6098 11.6098 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 0.0000 0.0000 0.0000 0.0000 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 ( 17810 PWs) bands (ev): -22.9629 -22.9629 -19.0659 -19.0659 -19.0652 -19.0652 -17.3889 -17.3889 -17.2626 -17.2626 -17.2536 -17.2536 -17.1418 -17.1418 -17.1194 -17.1194 -17.1099 -17.1099 -15.9144 -15.9144 -15.4573 -15.4573 -15.4523 -15.4523 -14.4440 -14.4440 -14.4385 -14.4385 -6.7233 -6.7233 -6.4858 -6.4858 -6.4447 -6.4447 -4.8346 -4.8346 -3.3261 -3.3261 -3.2124 -3.2124 -2.0101 -2.0101 -1.9279 -1.9279 -1.8387 -1.8387 -1.7544 -1.7544 -0.3042 -0.3042 0.1430 0.1430 0.2862 0.2862 1.2798 1.2798 1.3880 1.3880 1.4274 1.4274 1.4516 1.4516 1.5385 1.5385 1.5631 1.5631 1.5765 1.5765 1.5941 1.5941 1.6550 1.6550 1.6944 1.6944 1.7545 1.7545 1.8604 1.8604 1.8937 1.8937 1.8989 1.8989 3.8329 3.8329 8.0870 8.0870 9.4257 9.4257 9.7088 9.7088 10.4002 10.4002 10.6740 10.6740 10.7323 10.7323 11.5229 11.5229 11.7915 11.7916 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 0.0000 0.0000 0.0000 0.0000 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 ( 17827 PWs) bands (ev): -22.9628 -22.9628 -19.0656 -19.0656 -19.0647 -19.0647 -17.3779 -17.3779 -17.2591 -17.2591 -17.2520 -17.2520 -17.1463 -17.1463 -17.1284 -17.1284 -17.1133 -17.1133 -15.9145 -15.9145 -15.4555 -15.4555 -15.4518 -15.4518 -14.4470 -14.4470 -14.4453 -14.4453 -6.7154 -6.7154 -6.4746 -6.4746 -6.4469 -6.4469 -4.8652 -4.8652 -3.2600 -3.2600 -3.2175 -3.2175 -1.9412 -1.9412 -1.8547 -1.8547 -1.7551 -1.7551 -1.7184 -1.7184 -0.2805 -0.2805 0.1479 0.1479 0.2630 0.2630 1.1496 1.1496 1.2445 1.2445 1.3453 1.3453 1.4179 1.4179 1.4948 1.4948 1.5371 1.5371 1.5635 1.5635 1.5856 1.5856 1.6450 1.6450 1.6655 1.6655 1.6855 1.6855 1.7552 1.7552 1.8518 1.8518 1.8961 1.8961 3.8559 3.8559 8.2600 8.2600 9.7515 9.7515 10.0223 10.0223 10.7737 10.7737 11.0458 11.0458 11.0652 11.0652 11.3276 11.3276 11.7829 11.7830 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 0.0000 0.0000 0.0000 0.0000 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 ( 17819 PWs) bands (ev): -22.9628 -22.9628 -19.0659 -19.0659 -19.0653 -19.0653 -17.3856 -17.3856 -17.2625 -17.2625 -17.2574 -17.2574 -17.1386 -17.1386 -17.1182 -17.1182 -17.1103 -17.1103 -15.9145 -15.9145 -15.4573 -15.4573 -15.4547 -15.4547 -14.4453 -14.4453 -14.4446 -14.4446 -6.7249 -6.7249 -6.4907 -6.4907 -6.4410 -6.4410 -4.8150 -4.8150 -3.2564 -3.2564 -3.2341 -3.2341 -1.9091 -1.9091 -1.8940 -1.8940 -1.7878 -1.7878 -1.7453 -1.7453 -0.3343 -0.3343 0.0918 0.0918 0.2162 0.2162 1.1869 1.1869 1.2682 1.2682 1.4154 1.4154 1.4577 1.4577 1.5227 1.5227 1.5437 1.5437 1.5525 1.5525 1.5669 1.5669 1.6571 1.6571 1.6828 1.6828 1.7213 1.7213 1.8187 1.8187 1.8500 1.8500 1.8870 1.8870 3.9123 3.9123 8.1835 8.1835 9.6819 9.6819 9.8857 9.8857 10.8756 10.8756 11.0883 11.0883 11.1740 11.1740 11.4315 11.4316 11.5632 11.5632 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 0.0000 0.0000 0.0000 0.0000 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 ( 17827 PWs) bands (ev): -22.9628 -22.9628 -19.0656 -19.0656 -19.0647 -19.0647 -17.3779 -17.3779 -17.2591 -17.2591 -17.2520 -17.2520 -17.1463 -17.1463 -17.1284 -17.1284 -17.1133 -17.1133 -15.9145 -15.9145 -15.4555 -15.4555 -15.4518 -15.4518 -14.4470 -14.4470 -14.4453 -14.4453 -6.7154 -6.7154 -6.4746 -6.4746 -6.4469 -6.4469 -4.8652 -4.8652 -3.2600 -3.2600 -3.2175 -3.2175 -1.9412 -1.9412 -1.8547 -1.8547 -1.7551 -1.7551 -1.7184 -1.7184 -0.2805 -0.2805 0.1479 0.1479 0.2630 0.2630 1.1496 1.1496 1.2445 1.2445 1.3453 1.3453 1.4179 1.4179 1.4948 1.4948 1.5371 1.5371 1.5635 1.5635 1.5856 1.5856 1.6450 1.6450 1.6655 1.6655 1.6855 1.6855 1.7552 1.7552 1.8518 1.8518 1.8961 1.8961 3.8559 3.8559 8.2600 8.2600 9.7515 9.7515 10.0223 10.0223 10.7737 10.7737 11.0458 11.0458 11.0652 11.0652 11.3276 11.3276 11.7830 11.7831 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 0.0000 0.0000 0.0000 0.0000 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 ( 17788 PWs) bands (ev): -22.9628 -22.9628 -19.0653 -19.0653 -19.0646 -19.0646 -17.3729 -17.3729 -17.2547 -17.2547 -17.2515 -17.2515 -17.1496 -17.1496 -17.1290 -17.1290 -17.1218 -17.1218 -15.9145 -15.9145 -15.4524 -15.4524 -15.4520 -15.4520 -14.4478 -14.4478 -14.4458 -14.4458 -6.7108 -6.7108 -6.4649 -6.4649 -6.4481 -6.4481 -4.8967 -4.8967 -3.2625 -3.2625 -3.2078 -3.2078 -1.9643 -1.9643 -1.8263 -1.8263 -1.7222 -1.7222 -1.7114 -1.7114 -0.2360 -0.2360 0.1963 0.1963 0.2633 0.2633 1.0739 1.0739 1.3022 1.3022 1.3108 1.3108 1.3986 1.3986 1.4407 1.4407 1.5276 1.5276 1.5356 1.5356 1.5740 1.5740 1.6265 1.6265 1.6790 1.6790 1.7307 1.7307 1.7485 1.7485 1.7930 1.7930 1.9203 1.9203 3.8187 3.8187 8.3035 8.3035 9.7581 9.7581 10.1507 10.1507 10.7759 10.7759 10.8241 10.8241 10.9409 10.9409 11.6204 11.6205 11.8485 11.8486 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 0.0000 0.0000 0.0000 0.0000 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 7.5969 ev ! total energy = -585.67045533 Ry Harris-Foulkes estimate = -585.67045533 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -302.64956958 Ry hartree contribution = 195.81526571 Ry xc contribution = -114.09811087 Ry ewald contribution = -364.73804060 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2KBiF6.save init_run : 4.74s CPU 4.91s WALL ( 1 calls) electrons : 127.01s CPU 128.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.83s CPU 3.88s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 109.86s CPU 110.77s WALL ( 8 calls) sum_band : 14.69s CPU 14.81s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 2.40s CPU 2.45s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 323 calls) cegterg : 106.18s CPU 106.97s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.53s WALL ( 152 calls) addusdens : 0.78s CPU 0.79s WALL ( 8 calls) Called by *egterg: h_psi : 75.65s CPU 76.53s WALL ( 948 calls) s_psi : 2.38s CPU 2.35s WALL ( 948 calls) g_psi : 0.09s CPU 0.09s WALL ( 777 calls) cdiaghg : 21.44s CPU 21.44s WALL ( 929 calls) cegterg:over : 3.48s CPU 3.59s WALL ( 777 calls) cegterg:upda : 3.21s CPU 3.20s WALL ( 777 calls) cegterg:last : 1.18s CPU 1.18s WALL ( 152 calls) cdiaghg:chol : 0.99s CPU 0.98s WALL ( 929 calls) cdiaghg:inve : 0.77s CPU 0.72s WALL ( 929 calls) cdiaghg:para : 1.36s CPU 1.44s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 67.96s CPU 68.76s WALL ( 948 calls) h_psi:vnl : 7.54s CPU 7.63s WALL ( 948 calls) add_vuspsi : 4.10s CPU 4.17s WALL ( 948 calls) General routines calbec : 4.58s CPU 4.59s WALL ( 1100 calls) fft : 0.29s CPU 0.29s WALL ( 263 calls) ffts : 0.05s CPU 0.05s WALL ( 68 calls) fftw : 75.73s CPU 76.62s WALL ( 206564 calls) interpolate : 0.13s CPU 0.13s WALL ( 68 calls) Parallel routines fft_scatter : 33.19s CPU 33.90s WALL ( 206895 calls) PWSCF : 2m19.87s CPU 2m24.14s WALL This run was terminated on: 0: 1:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=