Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14: 8:36 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 50 50 13 2018 2018 285 Max 51 51 14 2023 2023 292 Sum 3643 3643 1003 145511 145511 20827 bravais-lattice index = 14 lattice parameter (alat) = 12.8613 a.u. unit-cell volume = 1504.3148 (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)= 12.861291 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 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) Rb 9.00 85.46780 Rb( 1.00) Y 11.00 88.90590 Y( 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: 145511 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 508, 96) NL pseudopotentials 1.07 Mb ( 254, 276) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2019) G-vector shells 0.01 Mb ( 714) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 508, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.89671, renormalised to 80.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 131.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 20.7 secs total energy = -514.53958173 Ry Harris-Foulkes estimate = -515.84418575 Ry estimated scf accuracy < 1.66561975 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 36.3 secs total energy = -514.78792518 Ry Harris-Foulkes estimate = -515.85761832 Ry estimated scf accuracy < 2.30235920 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.4 secs total energy = -515.29776326 Ry Harris-Foulkes estimate = -515.30808153 Ry estimated scf accuracy < 0.03090755 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 7.1 total cpu time spent up to now is 66.9 secs total energy = -515.30534656 Ry Harris-Foulkes estimate = -515.30521864 Ry estimated scf accuracy < 0.00085143 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.06E-06, avg # of iterations = 9.7 total cpu time spent up to now is 88.0 secs total energy = -515.30556224 Ry Harris-Foulkes estimate = -515.30557816 Ry estimated scf accuracy < 0.00005252 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-08, avg # of iterations = 3.8 total cpu time spent up to now is 101.3 secs total energy = -515.30558093 Ry Harris-Foulkes estimate = -515.30557916 Ry estimated scf accuracy < 0.00000257 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 3.8 total cpu time spent up to now is 117.2 secs total energy = -515.30558220 Ry Harris-Foulkes estimate = -515.30558220 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 131.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18149 PWs) bands (ev): -35.3351 -35.3351 -20.1520 -20.1520 -18.3659 -18.3659 -18.0030 -18.0030 -18.0030 -18.0030 -17.2034 -17.2034 -17.2034 -17.2034 -17.1808 -17.1808 -15.0914 -15.0914 -14.8007 -14.8007 -14.7928 -14.7928 -14.0367 -14.0367 -14.0367 -14.0367 -4.9527 -4.9527 -4.1138 -4.1138 -4.1138 -4.1138 -3.7608 -3.7608 -3.5185 -3.5185 -2.4506 -2.4506 -2.4506 -2.4506 -2.0805 -2.0805 -2.0805 -2.0805 0.3960 0.3960 0.3960 0.3960 0.5965 0.5965 0.8743 0.8743 1.0239 1.0239 1.0239 1.0239 1.4301 1.4301 1.4817 1.4817 1.4817 1.4817 1.5154 1.5154 1.5685 1.5685 1.5685 1.5685 1.8170 1.8170 1.8514 1.8514 1.8814 1.8814 1.8814 1.8814 1.9522 1.9522 1.9522 1.9522 8.4800 8.4800 9.5679 9.5679 9.5679 9.5679 10.4256 10.4256 10.4304 10.4304 10.5079 10.5079 10.5079 10.5079 10.5608 10.5608 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 0.0000 0.0000 0.0000 0.0000 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 ( 18177 PWs) bands (ev): -35.3351 -35.3351 -20.1533 -20.1533 -18.3619 -18.3619 -18.0008 -18.0008 -17.9958 -17.9958 -17.2074 -17.2074 -17.2073 -17.2073 -17.1887 -17.1887 -15.0885 -15.0885 -14.8032 -14.8032 -14.7971 -14.7971 -14.0339 -14.0339 -14.0329 -14.0329 -4.9588 -4.9588 -4.1381 -4.1381 -4.1300 -4.1300 -3.7047 -3.7047 -3.5279 -3.5279 -2.4001 -2.4001 -2.3642 -2.3642 -2.0978 -2.0978 -2.0823 -2.0823 0.4807 0.4807 0.4922 0.4922 0.6936 0.6936 0.8346 0.8346 0.9320 0.9320 0.9800 0.9800 1.3765 1.3765 1.4610 1.4610 1.4614 1.4614 1.4953 1.4953 1.5212 1.5212 1.5490 1.5490 1.7331 1.7331 1.8308 1.8308 1.8498 1.8498 1.8609 1.8609 1.8614 1.8614 1.8650 1.8650 8.8626 8.8626 9.8122 9.8122 9.8167 9.8167 10.3977 10.3977 10.5415 10.5415 10.5566 10.5566 10.6297 10.6297 10.6507 10.6507 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 0.0000 0.0000 0.0000 0.0000 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 ( 18189 PWs) bands (ev): -35.3351 -35.3351 -20.1553 -20.1553 -18.3555 -18.3555 -17.9972 -17.9972 -17.9838 -17.9838 -17.2139 -17.2139 -17.2136 -17.2136 -17.2017 -17.2017 -15.0841 -15.0841 -14.8067 -14.8067 -14.8044 -14.8044 -14.0293 -14.0293 -14.0267 -14.0267 -4.9685 -4.9685 -4.1655 -4.1655 -4.1558 -4.1558 -3.6191 -3.6191 -3.5485 -3.5485 -2.2804 -2.2804 -2.1979 -2.1979 -2.1629 -2.1629 -2.1010 -2.1010 0.6446 0.6446 0.6829 0.6829 0.6918 0.6918 0.8615 0.8615 0.9089 0.9089 0.9168 0.9168 1.1974 1.1974 1.4053 1.4053 1.4172 1.4172 1.4458 1.4458 1.5085 1.5085 1.5463 1.5463 1.5707 1.5707 1.6538 1.6538 1.6987 1.6987 1.7974 1.7974 1.8258 1.8258 1.8388 1.8388 9.7358 9.7358 10.4075 10.4075 10.4089 10.4089 10.4119 10.4119 10.7167 10.7167 10.7247 10.7247 10.9616 10.9616 10.9822 10.9822 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 0.0000 0.0000 0.0000 0.0000 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 ( 18177 PWs) bands (ev): -35.3351 -35.3351 -20.1533 -20.1533 -18.3619 -18.3619 -18.0008 -18.0008 -17.9958 -17.9958 -17.2074 -17.2074 -17.2073 -17.2073 -17.1887 -17.1887 -15.0885 -15.0885 -14.8032 -14.8032 -14.7971 -14.7971 -14.0339 -14.0339 -14.0329 -14.0329 -4.9588 -4.9588 -4.1381 -4.1381 -4.1300 -4.1300 -3.7047 -3.7047 -3.5279 -3.5279 -2.4001 -2.4001 -2.3642 -2.3642 -2.0978 -2.0978 -2.0823 -2.0823 0.4807 0.4807 0.4922 0.4922 0.6936 0.6936 0.8346 0.8346 0.9320 0.9320 0.9800 0.9800 1.3765 1.3765 1.4610 1.4610 1.4614 1.4614 1.4953 1.4953 1.5212 1.5212 1.5490 1.5490 1.7331 1.7331 1.8308 1.8308 1.8498 1.8498 1.8609 1.8609 1.8614 1.8614 1.8650 1.8650 8.8626 8.8626 9.8122 9.8122 9.8167 9.8167 10.3977 10.3977 10.5415 10.5415 10.5566 10.5566 10.6297 10.6297 10.6507 10.6507 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 0.0000 0.0000 0.0000 0.0000 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 ( 18154 PWs) bands (ev): -35.3351 -35.3351 -20.1530 -20.1530 -18.3627 -18.3627 -18.0035 -18.0035 -17.9949 -17.9949 -17.2129 -17.2129 -17.2031 -17.2031 -17.1829 -17.1829 -15.0894 -15.0894 -14.8041 -14.8041 -14.7985 -14.7985 -14.0366 -14.0366 -14.0308 -14.0308 -4.9566 -4.9566 -4.1354 -4.1354 -4.1349 -4.1349 -3.6850 -3.6850 -3.5312 -3.5312 -2.3928 -2.3928 -2.3281 -2.3281 -2.1095 -2.1095 -2.0715 -2.0715 0.3956 0.3956 0.4828 0.4828 0.7957 0.7957 0.8116 0.8116 0.9209 0.9209 0.9470 0.9470 1.3761 1.3761 1.4460 1.4460 1.4809 1.4809 1.4868 1.4868 1.4939 1.4939 1.5340 1.5340 1.6086 1.6086 1.8147 1.8147 1.8435 1.8435 1.8722 1.8722 1.8770 1.8770 1.9555 1.9555 8.9623 8.9623 9.7794 9.7794 10.0132 10.0132 10.2982 10.2982 10.6001 10.6001 10.6070 10.6070 10.6374 10.6374 10.7892 10.7892 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 0.0000 0.0000 0.0000 0.0000 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 ( 18190 PWs) bands (ev): -35.3351 -35.3351 -20.1538 -20.1538 -18.3606 -18.3606 -18.0011 -18.0011 -17.9926 -17.9926 -17.2092 -17.2092 -17.2069 -17.2069 -17.1889 -17.1889 -15.0885 -15.0885 -14.8079 -14.8079 -14.8041 -14.8041 -14.0333 -14.0333 -14.0292 -14.0292 -4.9578 -4.9578 -4.1560 -4.1560 -4.1420 -4.1420 -3.6144 -3.6144 -3.5450 -3.5450 -2.3105 -2.3105 -2.1891 -2.1891 -2.1454 -2.1454 -2.0750 -2.0750 0.4845 0.4845 0.5430 0.5430 0.6937 0.6937 0.8329 0.8329 0.8460 0.8460 0.8755 0.8755 1.2724 1.2724 1.3897 1.3897 1.4313 1.4313 1.4654 1.4654 1.4875 1.4875 1.5362 1.5362 1.6123 1.6123 1.7764 1.7764 1.7902 1.7902 1.8078 1.8078 1.8522 1.8522 1.8652 1.8652 9.5945 9.5945 10.1423 10.1423 10.2676 10.2676 10.5451 10.5451 10.6696 10.6696 10.7614 10.7614 10.8869 10.8870 11.0200 11.0200 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 0.0000 0.0000 0.0000 0.0000 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 ( 18173 PWs) bands (ev): -35.3351 -35.3351 -20.1545 -20.1545 -18.3585 -18.3585 -18.0003 -18.0003 -17.9882 -17.9882 -17.2136 -17.2136 -17.2046 -17.2046 -17.1953 -17.1953 -15.0872 -15.0872 -14.8098 -14.8098 -14.8058 -14.8058 -14.0313 -14.0313 -14.0276 -14.0276 -4.9608 -4.9608 -4.1677 -4.1677 -4.1444 -4.1444 -3.5916 -3.5916 -3.5491 -3.5491 -2.2347 -2.2347 -2.2027 -2.2027 -2.1245 -2.1245 -2.0875 -2.0875 0.5016 0.5016 0.6609 0.6609 0.6736 0.6736 0.7795 0.7795 0.8580 0.8580 0.8887 0.8887 1.2238 1.2238 1.3762 1.3762 1.4106 1.4106 1.4440 1.4440 1.4661 1.4661 1.5394 1.5394 1.6042 1.6042 1.6774 1.6774 1.7739 1.7739 1.7998 1.7998 1.8270 1.8270 1.8341 1.8341 10.0653 10.0653 10.2982 10.2982 10.4440 10.4440 10.5980 10.5980 10.7569 10.7569 10.9256 10.9256 11.0504 11.0504 11.1790 11.1791 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 0.0000 0.0000 0.0000 0.0000 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 ( 18158 PWs) bands (ev): -35.3351 -35.3351 -20.1541 -20.1541 -18.3593 -18.3593 -18.0012 -18.0012 -17.9890 -17.9890 -17.2139 -17.2139 -17.2101 -17.2101 -17.1888 -17.1888 -15.0871 -15.0871 -14.8065 -14.8065 -14.8019 -14.8019 -14.0336 -14.0336 -14.0280 -14.0280 -4.9618 -4.9618 -4.1582 -4.1582 -4.1398 -4.1398 -3.6428 -3.6428 -3.5393 -3.5393 -2.3347 -2.3347 -2.2491 -2.2491 -2.1323 -2.1323 -2.0772 -2.0772 0.4302 0.4302 0.6658 0.6658 0.7563 0.7563 0.8466 0.8466 0.8660 0.8660 0.9121 0.9121 1.3035 1.3035 1.4121 1.4121 1.4394 1.4394 1.4658 1.4658 1.4977 1.4977 1.5187 1.5187 1.5927 1.5927 1.6728 1.6728 1.8056 1.8056 1.8366 1.8366 1.8416 1.8416 1.9190 1.9190 9.3688 9.3688 10.0406 10.0406 10.3230 10.3230 10.3891 10.3891 10.6177 10.6177 10.7345 10.7345 10.8057 10.8057 10.9634 10.9634 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 0.0000 0.0000 0.0000 0.0000 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 ( 18189 PWs) bands (ev): -35.3351 -35.3351 -20.1553 -20.1553 -18.3555 -18.3555 -17.9972 -17.9972 -17.9838 -17.9838 -17.2139 -17.2139 -17.2136 -17.2136 -17.2017 -17.2017 -15.0841 -15.0841 -14.8067 -14.8067 -14.8044 -14.8044 -14.0293 -14.0293 -14.0267 -14.0267 -4.9685 -4.9685 -4.1655 -4.1655 -4.1558 -4.1558 -3.6191 -3.6191 -3.5485 -3.5485 -2.2804 -2.2804 -2.1979 -2.1979 -2.1629 -2.1629 -2.1010 -2.1010 0.6446 0.6446 0.6829 0.6829 0.6918 0.6918 0.8615 0.8615 0.9089 0.9089 0.9168 0.9168 1.1974 1.1974 1.4053 1.4053 1.4172 1.4172 1.4458 1.4458 1.5085 1.5085 1.5463 1.5463 1.5707 1.5707 1.6538 1.6538 1.6987 1.6987 1.7974 1.7974 1.8258 1.8258 1.8388 1.8388 9.7358 9.7358 10.4075 10.4075 10.4089 10.4089 10.4119 10.4119 10.7167 10.7167 10.7247 10.7247 10.9616 10.9616 10.9822 10.9822 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 0.0000 0.0000 0.0000 0.0000 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 ( 18190 PWs) bands (ev): -35.3351 -35.3351 -20.1538 -20.1538 -18.3606 -18.3606 -18.0011 -18.0011 -17.9926 -17.9926 -17.2092 -17.2092 -17.2069 -17.2069 -17.1889 -17.1889 -15.0885 -15.0885 -14.8079 -14.8079 -14.8041 -14.8041 -14.0333 -14.0333 -14.0292 -14.0292 -4.9578 -4.9578 -4.1560 -4.1560 -4.1420 -4.1420 -3.6144 -3.6144 -3.5450 -3.5450 -2.3105 -2.3105 -2.1891 -2.1891 -2.1454 -2.1454 -2.0750 -2.0750 0.4845 0.4845 0.5430 0.5430 0.6937 0.6937 0.8329 0.8329 0.8460 0.8460 0.8755 0.8755 1.2724 1.2724 1.3897 1.3897 1.4313 1.4313 1.4654 1.4654 1.4875 1.4875 1.5362 1.5362 1.6123 1.6123 1.7764 1.7764 1.7902 1.7902 1.8078 1.8078 1.8522 1.8522 1.8652 1.8652 9.5945 9.5945 10.1423 10.1423 10.2676 10.2676 10.5451 10.5451 10.6696 10.6696 10.7614 10.7614 10.8869 10.8870 11.0200 11.0200 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 0.0000 0.0000 0.0000 0.0000 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 ( 18174 PWs) bands (ev): -35.3351 -35.3351 -20.1520 -20.1520 -18.3665 -18.3665 -18.0045 -18.0045 -18.0040 -18.0040 -17.2025 -17.2025 -17.1958 -17.1958 -17.1765 -17.1765 -15.0943 -15.0943 -14.8095 -14.8095 -14.8075 -14.8075 -14.0364 -14.0364 -14.0331 -14.0331 -4.9436 -4.9436 -4.1588 -4.1588 -4.1162 -4.1162 -3.5727 -3.5727 -3.5542 -3.5542 -2.2956 -2.2956 -2.1577 -2.1577 -2.0979 -2.0979 -2.0571 -2.0571 0.3944 0.3944 0.4034 0.4034 0.5823 0.5823 0.6919 0.6919 0.8199 0.8199 0.8454 0.8454 1.2803 1.2803 1.3590 1.3590 1.3678 1.3678 1.4211 1.4211 1.5477 1.5477 1.5571 1.5571 1.7233 1.7233 1.7576 1.7576 1.7976 1.7976 1.8660 1.8660 1.8823 1.8823 1.9611 1.9611 9.7687 9.7687 10.0473 10.0473 10.1748 10.1748 10.4529 10.4529 10.8477 10.8477 10.8564 10.8564 11.0409 11.0409 11.1192 11.1192 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 0.0000 0.0000 0.0000 0.0000 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 ( 18146 PWs) bands (ev): -35.3351 -35.3351 -20.1524 -20.1524 -18.3653 -18.3653 -18.0061 -18.0061 -17.9993 -17.9993 -17.2066 -17.2066 -17.1890 -17.1890 -17.1843 -17.1843 -15.0935 -15.0935 -14.8116 -14.8116 -14.8075 -14.8075 -14.0342 -14.0342 -14.0330 -14.0330 -4.9454 -4.9454 -4.1650 -4.1650 -4.1169 -4.1169 -3.5751 -3.5751 -3.5418 -3.5418 -2.2572 -2.2572 -2.1798 -2.1798 -2.0740 -2.0740 -2.0535 -2.0535 0.3835 0.3835 0.4846 0.4846 0.5855 0.5855 0.7123 0.7123 0.7643 0.7643 0.8295 0.8295 1.2760 1.2760 1.3249 1.3249 1.3677 1.3677 1.4243 1.4243 1.5178 1.5178 1.5571 1.5571 1.7229 1.7229 1.7561 1.7561 1.7835 1.7835 1.8501 1.8501 1.8709 1.8709 1.9082 1.9082 10.1160 10.1160 10.1349 10.1349 10.2908 10.2908 10.3870 10.3870 10.8750 10.8750 10.9185 10.9185 10.9921 10.9921 11.2225 11.2225 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 0.0000 0.0000 0.0000 0.0000 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 ( 18173 PWs) bands (ev): -35.3351 -35.3351 -20.1545 -20.1545 -18.3585 -18.3585 -18.0003 -18.0003 -17.9882 -17.9882 -17.2136 -17.2136 -17.2046 -17.2046 -17.1953 -17.1953 -15.0872 -15.0872 -14.8098 -14.8098 -14.8058 -14.8058 -14.0313 -14.0313 -14.0276 -14.0276 -4.9608 -4.9608 -4.1677 -4.1677 -4.1444 -4.1444 -3.5916 -3.5916 -3.5491 -3.5491 -2.2347 -2.2347 -2.2027 -2.2027 -2.1245 -2.1245 -2.0875 -2.0875 0.5016 0.5016 0.6609 0.6609 0.6736 0.6736 0.7795 0.7795 0.8580 0.8580 0.8887 0.8887 1.2238 1.2238 1.3762 1.3762 1.4106 1.4106 1.4440 1.4440 1.4661 1.4661 1.5394 1.5394 1.6042 1.6042 1.6774 1.6774 1.7739 1.7739 1.7998 1.7998 1.8270 1.8270 1.8341 1.8341 10.0653 10.0653 10.2982 10.2982 10.4440 10.4440 10.5980 10.5980 10.7569 10.7569 10.9256 10.9256 11.0502 11.0504 11.1786 11.1820 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 0.0000 0.0000 0.0000 0.0000 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 ( 18190 PWs) bands (ev): -35.3351 -35.3351 -20.1538 -20.1538 -18.3606 -18.3606 -18.0011 -18.0011 -17.9926 -17.9926 -17.2092 -17.2092 -17.2069 -17.2069 -17.1889 -17.1889 -15.0885 -15.0885 -14.8079 -14.8079 -14.8041 -14.8041 -14.0333 -14.0333 -14.0292 -14.0292 -4.9578 -4.9578 -4.1560 -4.1560 -4.1420 -4.1420 -3.6144 -3.6144 -3.5450 -3.5450 -2.3105 -2.3105 -2.1891 -2.1891 -2.1454 -2.1454 -2.0750 -2.0750 0.4845 0.4845 0.5430 0.5430 0.6937 0.6937 0.8329 0.8329 0.8460 0.8460 0.8755 0.8755 1.2724 1.2724 1.3897 1.3897 1.4313 1.4313 1.4654 1.4654 1.4875 1.4875 1.5362 1.5362 1.6123 1.6123 1.7764 1.7764 1.7902 1.7902 1.8078 1.8078 1.8522 1.8522 1.8652 1.8652 9.5945 9.5945 10.1423 10.1423 10.2676 10.2676 10.5451 10.5451 10.6696 10.6696 10.7614 10.7614 10.8869 10.8870 11.0200 11.0200 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 0.0000 0.0000 0.0000 0.0000 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 ( 18158 PWs) bands (ev): -35.3351 -35.3351 -20.1541 -20.1541 -18.3593 -18.3593 -18.0012 -18.0012 -17.9890 -17.9890 -17.2139 -17.2139 -17.2101 -17.2101 -17.1888 -17.1888 -15.0871 -15.0871 -14.8065 -14.8065 -14.8019 -14.8019 -14.0336 -14.0336 -14.0280 -14.0280 -4.9618 -4.9618 -4.1582 -4.1582 -4.1398 -4.1398 -3.6428 -3.6428 -3.5393 -3.5393 -2.3347 -2.3347 -2.2491 -2.2491 -2.1323 -2.1323 -2.0772 -2.0772 0.4302 0.4302 0.6658 0.6658 0.7563 0.7563 0.8466 0.8466 0.8660 0.8660 0.9121 0.9121 1.3035 1.3035 1.4121 1.4121 1.4394 1.4394 1.4658 1.4658 1.4977 1.4977 1.5187 1.5187 1.5927 1.5927 1.6728 1.6728 1.8056 1.8056 1.8366 1.8366 1.8416 1.8416 1.9190 1.9190 9.3688 9.3688 10.0406 10.0406 10.3230 10.3230 10.3891 10.3891 10.6177 10.6177 10.7345 10.7345 10.8057 10.8057 10.9634 10.9634 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 0.0000 0.0000 0.0000 0.0000 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 ( 18189 PWs) bands (ev): -35.3351 -35.3351 -20.1532 -20.1532 -18.3627 -18.3627 -18.0048 -18.0048 -17.9941 -17.9941 -17.2114 -17.2114 -17.1950 -17.1950 -17.1863 -17.1863 -15.0911 -15.0911 -14.8113 -14.8113 -14.8065 -14.8065 -14.0342 -14.0342 -14.0298 -14.0298 -4.9513 -4.9513 -4.1663 -4.1663 -4.1269 -4.1269 -3.5831 -3.5831 -3.5429 -3.5429 -2.2530 -2.2530 -2.1843 -2.1843 -2.0975 -2.0975 -2.0636 -2.0636 0.3968 0.3968 0.5514 0.5514 0.6482 0.6482 0.7392 0.7392 0.8229 0.8229 0.8386 0.8386 1.2734 1.2734 1.3278 1.3278 1.3789 1.3789 1.4561 1.4561 1.4942 1.4942 1.5249 1.5249 1.6514 1.6514 1.7311 1.7311 1.7908 1.7908 1.8219 1.8219 1.8361 1.8361 1.9195 1.9195 10.0293 10.0293 10.3073 10.3073 10.3657 10.3657 10.4917 10.4917 10.8732 10.8732 10.8921 10.8921 10.9748 10.9748 11.0015 11.0016 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 0.0000 0.0000 0.0000 0.0000 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 ( 18173 PWs) bands (ev): -35.3351 -35.3351 -20.1545 -20.1545 -18.3585 -18.3585 -18.0003 -18.0003 -17.9882 -17.9882 -17.2136 -17.2136 -17.2046 -17.2046 -17.1953 -17.1953 -15.0872 -15.0872 -14.8098 -14.8098 -14.8058 -14.8058 -14.0313 -14.0313 -14.0276 -14.0276 -4.9608 -4.9608 -4.1677 -4.1677 -4.1444 -4.1444 -3.5916 -3.5916 -3.5491 -3.5491 -2.2347 -2.2347 -2.2027 -2.2027 -2.1245 -2.1245 -2.0875 -2.0875 0.5016 0.5016 0.6609 0.6609 0.6736 0.6736 0.7795 0.7795 0.8580 0.8580 0.8887 0.8887 1.2238 1.2238 1.3762 1.3762 1.4106 1.4106 1.4440 1.4440 1.4661 1.4661 1.5394 1.5394 1.6042 1.6042 1.6774 1.6774 1.7739 1.7739 1.7998 1.7998 1.8270 1.8270 1.8341 1.8341 10.0653 10.0653 10.2982 10.2982 10.4440 10.4440 10.5980 10.5980 10.7569 10.7569 10.9256 10.9256 11.0503 11.0504 11.1791 11.1792 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 0.0000 0.0000 0.0000 0.0000 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 ( 18189 PWs) bands (ev): -35.3351 -35.3351 -20.1532 -20.1532 -18.3627 -18.3627 -18.0048 -18.0048 -17.9941 -17.9941 -17.2114 -17.2114 -17.1950 -17.1950 -17.1863 -17.1863 -15.0911 -15.0911 -14.8113 -14.8113 -14.8065 -14.8065 -14.0342 -14.0342 -14.0298 -14.0298 -4.9513 -4.9513 -4.1663 -4.1663 -4.1269 -4.1269 -3.5831 -3.5831 -3.5429 -3.5429 -2.2530 -2.2530 -2.1843 -2.1843 -2.0975 -2.0975 -2.0636 -2.0636 0.3968 0.3968 0.5514 0.5514 0.6482 0.6482 0.7392 0.7392 0.8229 0.8229 0.8386 0.8386 1.2734 1.2734 1.3278 1.3278 1.3789 1.3789 1.4561 1.4561 1.4942 1.4942 1.5249 1.5249 1.6514 1.6514 1.7311 1.7311 1.7908 1.7908 1.8219 1.8219 1.8361 1.8361 1.9195 1.9195 10.0293 10.0293 10.3073 10.3073 10.3657 10.3657 10.4917 10.4917 10.8732 10.8732 10.8921 10.8921 10.9748 10.9748 11.0015 11.0016 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 0.0000 0.0000 0.0000 0.0000 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 ( 18146 PWs) bands (ev): -35.3351 -35.3351 -20.1524 -20.1524 -18.3653 -18.3653 -18.0061 -18.0061 -17.9993 -17.9993 -17.2066 -17.2066 -17.1890 -17.1890 -17.1843 -17.1843 -15.0935 -15.0935 -14.8116 -14.8116 -14.8075 -14.8075 -14.0342 -14.0342 -14.0330 -14.0330 -4.9454 -4.9454 -4.1650 -4.1650 -4.1169 -4.1169 -3.5751 -3.5751 -3.5418 -3.5418 -2.2572 -2.2572 -2.1798 -2.1798 -2.0740 -2.0740 -2.0535 -2.0535 0.3835 0.3835 0.4846 0.4846 0.5855 0.5855 0.7123 0.7123 0.7643 0.7643 0.8295 0.8295 1.2760 1.2760 1.3249 1.3249 1.3677 1.3677 1.4243 1.4243 1.5178 1.5178 1.5571 1.5571 1.7229 1.7229 1.7561 1.7561 1.7835 1.7835 1.8501 1.8501 1.8709 1.8709 1.9082 1.9082 10.1160 10.1160 10.1349 10.1349 10.2908 10.2908 10.3870 10.3870 10.8750 10.8750 10.9185 10.9185 10.9921 10.9921 11.2225 11.2225 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 0.0000 0.0000 0.0000 0.0000 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 5.4232 ev ! total energy = -515.30558225 Ry Harris-Foulkes estimate = -515.30558224 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.09728477 Ry hartree contribution = 170.09514673 Ry xc contribution = -108.11838346 Ry ewald contribution = -317.18506074 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2RbYF6.save init_run : 4.78s CPU 4.97s WALL ( 1 calls) electrons : 122.68s CPU 123.69s WALL ( 1 calls) Called by init_run: wfcinit : 4.07s CPU 4.16s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 106.75s CPU 107.58s WALL ( 8 calls) sum_band : 13.84s CPU 13.99s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 2.14s CPU 2.18s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.24s WALL ( 323 calls) cegterg : 103.03s CPU 103.81s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.51s WALL ( 152 calls) addusdens : 0.46s CPU 0.46s WALL ( 8 calls) Called by *egterg: h_psi : 74.84s CPU 75.65s WALL ( 919 calls) s_psi : 2.42s CPU 2.34s WALL ( 919 calls) g_psi : 0.07s CPU 0.09s WALL ( 748 calls) cdiaghg : 19.98s CPU 20.02s WALL ( 900 calls) cegterg:over : 3.44s CPU 3.46s WALL ( 748 calls) cegterg:upda : 3.06s CPU 3.04s WALL ( 748 calls) cegterg:last : 1.07s CPU 1.04s WALL ( 152 calls) cdiaghg:chol : 0.84s CPU 0.88s WALL ( 900 calls) cdiaghg:inve : 0.66s CPU 0.63s WALL ( 900 calls) cdiaghg:para : 1.25s CPU 1.31s WALL ( 1800 calls) Called by h_psi: h_psi:vloc : 67.38s CPU 68.05s WALL ( 919 calls) h_psi:vnl : 7.34s CPU 7.45s WALL ( 919 calls) add_vuspsi : 3.97s CPU 4.06s WALL ( 919 calls) General routines calbec : 4.50s CPU 4.48s WALL ( 1071 calls) fft : 0.12s CPU 0.13s WALL ( 167 calls) fftw : 75.46s CPU 76.29s WALL ( 201848 calls) Parallel routines fft_scatter : 34.34s CPU 34.44s WALL ( 202015 calls) PWSCF : 2m15.77s CPU 2m19.12s WALL This run was terminated on: 14:10:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=