Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:28 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 123 72 19 7463 3352 465 Max 124 73 20 7468 3373 468 Sum 8897 5209 1405 537475 242045 33617 bravais-lattice index = 14 lattice parameter (alat) = 14.3222 a.u. unit-cell volume = 2502.1686 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 14.322233 celldm(2)= 1.000000 celldm(3)= 0.851695 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.851695 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.174129 ) 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 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. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2935321), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5870643), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2935321), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5870643), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2935321), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5870643), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 537475 G-vectors FFT dimensions: ( 108, 108, 96) Smooth grid: 242045 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.45 Mb ( 836, 192) NL pseudopotentials 2.98 Mb ( 418, 468) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7468) G-vector shells 0.03 Mb ( 3633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.80 Mb ( 836, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.74 Mb ( 468, 2, 192) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 159.83146, renormalised to 160.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 196.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 28.1 secs total energy = -1322.09908378 Ry Harris-Foulkes estimate = -1323.81771878 Ry estimated scf accuracy < 2.27190729 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 5.1 total cpu time spent up to now is 47.7 secs total energy = -1322.31676852 Ry Harris-Foulkes estimate = -1323.90851408 Ry estimated scf accuracy < 3.47317816 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 63.0 secs total energy = -1323.08205760 Ry Harris-Foulkes estimate = -1323.16938535 Ry estimated scf accuracy < 0.19273580 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 78.4 secs total energy = -1323.12027106 Ry Harris-Foulkes estimate = -1323.13460161 Ry estimated scf accuracy < 0.03219440 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 6.2 total cpu time spent up to now is 96.0 secs total energy = -1323.12617334 Ry Harris-Foulkes estimate = -1323.12902049 Ry estimated scf accuracy < 0.00621822 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 5.1 total cpu time spent up to now is 113.7 secs total energy = -1323.12773714 Ry Harris-Foulkes estimate = -1323.12782866 Ry estimated scf accuracy < 0.00031614 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.3 total cpu time spent up to now is 128.8 secs total energy = -1323.12781239 Ry Harris-Foulkes estimate = -1323.12781103 Ry estimated scf accuracy < 0.00000458 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 149.6 secs total energy = -1323.12781554 Ry Harris-Foulkes estimate = -1323.12781537 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 2.1 total cpu time spent up to now is 165.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30259 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9198 -47.9198 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9590 -19.9590 -19.8631 -19.8631 -19.8631 -19.8631 -19.8496 -19.8496 -17.6467 -17.6467 -17.6075 -17.6075 -17.4247 -17.4247 -17.4247 -17.4247 -17.3336 -17.3336 -17.3232 -17.3232 -17.3048 -17.3048 -17.3008 -17.3008 -15.0174 -15.0174 -14.9703 -14.9703 -13.8798 -13.8798 -13.8704 -13.8704 -4.7911 -4.7911 -4.7654 -4.7654 -4.6551 -4.6551 -4.5340 -4.5340 -4.0416 -4.0416 -3.9833 -3.9833 -3.9038 -3.9038 -3.8601 -3.8601 -3.7612 -3.7612 -3.7161 -3.7161 -3.5556 -3.5556 -3.4986 -3.4986 -2.7912 -2.7912 -2.6932 -2.6932 -1.5219 -1.5219 -1.4000 -1.4000 -1.3261 -1.3261 -1.2735 -1.2735 -1.1412 -1.1412 -1.1380 -1.1380 -0.7262 -0.7262 -0.6845 -0.6845 -0.1533 -0.1533 -0.1488 -0.1488 0.6146 0.6146 0.6170 0.6170 0.6710 0.6710 0.6755 0.6755 0.6976 0.6976 0.7033 0.7033 0.7045 0.7045 0.7567 0.7567 1.3450 1.3450 1.4351 1.4351 1.5441 1.5441 1.5646 1.5646 1.5925 1.5925 1.6493 1.6493 1.6766 1.6766 1.6843 1.6843 2.0144 2.0144 2.0158 2.0158 3.2203 3.2203 3.2597 3.2597 3.5786 3.5786 3.6114 3.6114 3.6447 3.6447 3.6564 3.6564 3.7871 3.7871 3.8641 3.8641 4.2368 4.2368 4.2473 4.2473 4.3281 4.3281 4.3509 4.3509 4.5122 4.5122 4.5159 4.5159 6.9506 6.9506 6.9529 6.9529 8.8176 8.8176 10.0953 10.0953 10.8367 10.8367 10.9224 10.9224 11.3306 11.3306 11.3675 11.3675 11.3679 11.3679 11.5703 11.5703 11.9709 11.9709 12.1357 12.1357 12.1706 12.1706 12.1739 12.1740 12.7735 12.7736 12.7916 12.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2935 ( 30239 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9197 -47.9197 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9571 -19.9571 -19.8631 -19.8631 -19.8631 -19.8631 -19.8495 -19.8495 -17.6396 -17.6396 -17.6327 -17.6327 -17.4247 -17.4247 -17.4247 -17.4247 -17.3285 -17.3285 -17.3186 -17.3186 -17.3034 -17.3034 -17.2963 -17.2963 -15.0117 -15.0117 -14.9649 -14.9649 -13.8884 -13.8884 -13.8786 -13.8786 -4.7791 -4.7791 -4.7718 -4.7718 -4.6538 -4.6538 -4.5351 -4.5351 -4.0298 -4.0298 -3.9934 -3.9934 -3.9204 -3.9204 -3.8605 -3.8605 -3.7700 -3.7700 -3.7202 -3.7202 -3.5533 -3.5533 -3.5027 -3.5027 -2.7481 -2.7481 -2.6867 -2.6867 -1.4968 -1.4968 -1.3320 -1.3320 -1.3264 -1.3264 -1.2399 -1.2399 -1.1298 -1.1298 -1.1242 -1.1242 -0.6796 -0.6796 -0.6533 -0.6533 -0.2015 -0.2015 -0.1847 -0.1847 0.5722 0.5722 0.5745 0.5745 0.6217 0.6217 0.6298 0.6298 0.6670 0.6670 0.7114 0.7114 0.7871 0.7871 0.7875 0.7875 1.3571 1.3571 1.4539 1.4539 1.5377 1.5377 1.5428 1.5428 1.6097 1.6097 1.6354 1.6354 1.6857 1.6857 1.6998 1.6998 1.9808 1.9808 1.9820 1.9820 3.2032 3.2032 3.2430 3.2430 3.4030 3.4030 3.4611 3.4611 3.6292 3.6292 3.6472 3.6472 3.8204 3.8204 3.8807 3.8807 4.2507 4.2507 4.2615 4.2615 4.3388 4.3388 4.3536 4.3536 4.5238 4.5238 4.5248 4.5248 6.9300 6.9300 6.9324 6.9324 9.2052 9.2052 10.1929 10.1929 11.0137 11.0137 11.0908 11.0908 11.3187 11.3187 11.4281 11.4281 11.5612 11.5612 11.5930 11.5930 12.0357 12.0357 12.0779 12.0780 12.1501 12.1501 12.2922 12.2922 12.5728 12.9627 12.9629 13.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5871 ( 30266 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9198 -47.9198 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9551 -19.9551 -19.8632 -19.8632 -19.8632 -19.8632 -19.8494 -19.8494 -17.6548 -17.6548 -17.6321 -17.6321 -17.4247 -17.4247 -17.4246 -17.4246 -17.3351 -17.3351 -17.3138 -17.3138 -17.3051 -17.3051 -17.2806 -17.2806 -15.0059 -15.0059 -14.9595 -14.9595 -13.8970 -13.8970 -13.8869 -13.8869 -4.7802 -4.7802 -4.7651 -4.7651 -4.6524 -4.6524 -4.5364 -4.5364 -4.0174 -4.0174 -4.0018 -4.0018 -3.9370 -3.9370 -3.8640 -3.8640 -3.7764 -3.7764 -3.7247 -3.7247 -3.5509 -3.5509 -3.5066 -3.5066 -2.7064 -2.7064 -2.6779 -2.6779 -1.4612 -1.4612 -1.3252 -1.3252 -1.2575 -1.2575 -1.1980 -1.1980 -1.1358 -1.1358 -1.1231 -1.1231 -0.6670 -0.6670 -0.6656 -0.6656 -0.1774 -0.1774 -0.1354 -0.1354 0.5504 0.5504 0.5707 0.5707 0.5950 0.5950 0.6286 0.6286 0.6327 0.6327 0.6981 0.6981 0.7168 0.7168 0.7500 0.7500 1.3758 1.3758 1.4407 1.4407 1.4782 1.4782 1.5388 1.5388 1.6676 1.6676 1.6690 1.6690 1.7184 1.7184 1.7235 1.7235 1.9431 1.9431 1.9440 1.9440 3.1813 3.1813 3.2263 3.2263 3.2388 3.2388 3.3088 3.3088 3.6231 3.6231 3.6392 3.6392 3.8509 3.8509 3.8923 3.8923 4.2649 4.2649 4.2747 4.2747 4.3493 4.3493 4.3533 4.3533 4.5331 4.5331 4.5356 4.5356 6.9101 6.9101 6.9126 6.9126 9.8321 9.8321 10.3030 10.3030 10.8543 10.8543 11.3540 11.3540 11.4089 11.4089 11.4367 11.4367 11.4505 11.4505 11.5105 11.5105 12.1426 12.1426 12.3580 12.3580 12.3676 12.3677 12.3990 12.3991 12.4653 12.4653 12.8347 12.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 30263 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9198 -47.9198 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9384 -19.9384 -19.8934 -19.8934 -19.8567 -19.8567 -19.8471 -19.8471 -17.6357 -17.6357 -17.6161 -17.6161 -17.4249 -17.4249 -17.4249 -17.4249 -17.3308 -17.3308 -17.3257 -17.3257 -17.3049 -17.3049 -17.3029 -17.3029 -15.0053 -15.0053 -14.9817 -14.9817 -13.8772 -13.8772 -13.8725 -13.8725 -4.7876 -4.7876 -4.7409 -4.7409 -4.6337 -4.6337 -4.5620 -4.5620 -4.0325 -4.0325 -3.9762 -3.9762 -3.8547 -3.8547 -3.8288 -3.8288 -3.7818 -3.7818 -3.7370 -3.7370 -3.6179 -3.6179 -3.5595 -3.5595 -2.7705 -2.7705 -2.7215 -2.7215 -1.5023 -1.5023 -1.4079 -1.4079 -1.3750 -1.3750 -1.3186 -1.3186 -1.1351 -1.1351 -1.1271 -1.1271 -0.6673 -0.6673 -0.6452 -0.6452 -0.1258 -0.1258 -0.1217 -0.1217 0.5973 0.5973 0.6357 0.6357 0.6666 0.6666 0.6846 0.6846 0.7668 0.7668 0.7830 0.7830 0.7865 0.7865 0.8105 0.8105 1.2399 1.2399 1.2966 1.2966 1.5191 1.5191 1.5475 1.5475 1.5752 1.5752 1.6060 1.6060 1.6317 1.6317 1.6470 1.6470 2.0223 2.0223 2.0237 2.0237 3.3170 3.3170 3.3517 3.3517 3.5195 3.5195 3.5496 3.5496 3.5892 3.5892 3.6109 3.6109 3.8744 3.8744 3.9169 3.9169 4.2542 4.2542 4.2605 4.2605 4.3413 4.3413 4.3528 4.3528 4.5083 4.5083 4.5116 4.5116 6.9563 6.9563 6.9577 6.9577 9.2430 9.2430 10.0776 10.0776 10.2054 10.2054 10.3851 10.3851 11.4382 11.4382 11.5204 11.5204 11.5442 11.5442 11.7812 11.7812 11.8627 11.8627 11.9149 11.9149 11.9294 11.9294 11.9637 11.9637 12.3101 12.3101 12.4032 12.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.2935 ( 30257 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9198 -47.9198 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9369 -19.9369 -19.8928 -19.8928 -19.8568 -19.8568 -19.8471 -19.8471 -17.6363 -17.6363 -17.6329 -17.6329 -17.4248 -17.4248 -17.4248 -17.4248 -17.3296 -17.3296 -17.3199 -17.3199 -17.3047 -17.3047 -17.2954 -17.2954 -14.9997 -14.9997 -14.9763 -14.9763 -13.8857 -13.8857 -13.8808 -13.8808 -4.7888 -4.7888 -4.7413 -4.7413 -4.6300 -4.6300 -4.5598 -4.5598 -4.0331 -4.0331 -3.9856 -3.9856 -3.8555 -3.8555 -3.8310 -3.8310 -3.7824 -3.7824 -3.7336 -3.7336 -3.6151 -3.6151 -3.5563 -3.5563 -2.7437 -2.7437 -2.7119 -2.7119 -1.4885 -1.4885 -1.4100 -1.4100 -1.3262 -1.3262 -1.2849 -1.2849 -1.1353 -1.1353 -1.1297 -1.1297 -0.6595 -0.6595 -0.6470 -0.6470 -0.1080 -0.1080 -0.0908 -0.0908 0.6032 0.6032 0.6229 0.6229 0.6521 0.6521 0.6862 0.6862 0.7211 0.7211 0.7475 0.7475 0.7689 0.7689 0.7918 0.7918 1.2607 1.2607 1.3253 1.3253 1.5205 1.5205 1.5529 1.5529 1.5705 1.5705 1.6025 1.6025 1.6430 1.6430 1.6697 1.6697 1.9897 1.9897 1.9915 1.9915 3.3059 3.3059 3.3419 3.3419 3.4210 3.4210 3.4467 3.4467 3.5256 3.5256 3.5450 3.5450 3.8917 3.8917 3.9278 3.9278 4.2640 4.2640 4.2722 4.2722 4.3483 4.3483 4.3561 4.3561 4.5183 4.5183 4.5216 4.5216 6.9278 6.9278 6.9316 6.9316 9.5469 9.5469 10.1997 10.1997 10.3739 10.3739 10.5320 10.5320 11.3579 11.3579 11.4531 11.4531 11.7388 11.7388 11.7513 11.7513 11.9134 11.9134 11.9751 11.9751 12.1811 12.1812 12.2889 12.2889 12.4519 12.4519 12.4596 12.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.5871 ( 30240 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9197 -47.9197 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9354 -19.9354 -19.8923 -19.8923 -19.8568 -19.8568 -19.8470 -19.8470 -17.6482 -17.6482 -17.6368 -17.6368 -17.4259 -17.4259 -17.4257 -17.4257 -17.3256 -17.3256 -17.3164 -17.3164 -17.3029 -17.3029 -17.2894 -17.2894 -14.9941 -14.9941 -14.9709 -14.9709 -13.8942 -13.8942 -13.8891 -13.8891 -4.7905 -4.7905 -4.7407 -4.7407 -4.6260 -4.6260 -4.5574 -4.5574 -4.0338 -4.0338 -3.9960 -3.9960 -3.8543 -3.8543 -3.8341 -3.8341 -3.7830 -3.7830 -3.7309 -3.7309 -3.6124 -3.6124 -3.5533 -3.5533 -2.7167 -2.7167 -2.7029 -2.7029 -1.4731 -1.4731 -1.4114 -1.4114 -1.2766 -1.2766 -1.2469 -1.2469 -1.1320 -1.1320 -1.1215 -1.1215 -0.6543 -0.6543 -0.6503 -0.6503 -0.1002 -0.1002 -0.0924 -0.0924 0.5321 0.5321 0.5990 0.5990 0.6680 0.6680 0.6946 0.6946 0.7323 0.7323 0.7449 0.7449 0.7737 0.7737 0.7832 0.7832 1.2809 1.2809 1.3592 1.3592 1.4738 1.4738 1.5434 1.5434 1.5969 1.5969 1.6234 1.6234 1.6421 1.6421 1.6699 1.6699 1.9548 1.9548 1.9571 1.9571 3.2495 3.2495 3.2912 3.2912 3.3102 3.3102 3.3329 3.3329 3.5187 3.5187 3.5406 3.5406 3.9098 3.9098 3.9364 3.9364 4.2746 4.2746 4.2823 4.2823 4.3561 4.3561 4.3581 4.3581 4.5291 4.5291 4.5323 4.5323 6.9039 6.9039 6.9052 6.9052 10.0085 10.0085 10.3522 10.3522 10.6511 10.6511 10.7940 10.7940 10.9629 10.9629 11.1773 11.1773 11.6090 11.6090 11.8202 11.8202 11.9994 11.9994 12.0231 12.0231 12.3214 12.3214 12.4461 12.4461 12.5683 12.5683 12.8886 12.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 30241 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9198 -47.9198 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9216 -19.9216 -19.8927 -19.8927 -19.8674 -19.8674 -19.8546 -19.8546 -17.6296 -17.6296 -17.6197 -17.6197 -17.4250 -17.4250 -17.4249 -17.4249 -17.3298 -17.3298 -17.3273 -17.3273 -17.3054 -17.3054 -17.3042 -17.3042 -14.9990 -14.9990 -14.9873 -14.9873 -13.8757 -13.8757 -13.8734 -13.8734 -4.7713 -4.7713 -4.7405 -4.7405 -4.6156 -4.6156 -4.5765 -4.5765 -4.0162 -4.0162 -3.9777 -3.9777 -3.8782 -3.8782 -3.8137 -3.8137 -3.7814 -3.7814 -3.7499 -3.7499 -3.6441 -3.6441 -3.5725 -3.5725 -2.7624 -2.7624 -2.7379 -2.7379 -1.5017 -1.5017 -1.4554 -1.4554 -1.3616 -1.3616 -1.3340 -1.3340 -1.1333 -1.1333 -1.1287 -1.1287 -0.6934 -0.6934 -0.6588 -0.6588 -0.0304 -0.0304 0.0103 0.0103 0.6145 0.6145 0.6303 0.6303 0.6705 0.6705 0.6902 0.6902 0.7639 0.7639 0.8029 0.8029 0.8374 0.8374 0.9255 0.9255 1.1254 1.1254 1.2229 1.2229 1.4863 1.4863 1.5052 1.5052 1.5467 1.5467 1.5611 1.5611 1.6044 1.6044 1.6265 1.6265 2.0276 2.0276 2.0285 2.0285 3.2459 3.2459 3.3454 3.3454 3.5156 3.5156 3.5908 3.5908 3.5976 3.5976 3.6227 3.6227 3.9279 3.9279 3.9524 3.9524 4.2661 4.2661 4.2699 4.2699 4.3623 4.3623 4.3687 4.3687 4.5132 4.5132 4.5206 4.5206 6.9626 6.9626 6.9635 6.9635 9.4112 9.4112 9.7390 9.7390 10.2137 10.2137 10.5909 10.5909 11.3857 11.3857 11.5301 11.5301 11.5591 11.5591 11.6066 11.6066 11.7031 11.7031 11.9079 11.9079 11.9247 11.9247 11.9393 11.9393 12.2483 12.2483 12.3858 12.3858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2935 ( 30227 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9197 -47.9197 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9204 -19.9204 -19.8919 -19.8919 -19.8675 -19.8675 -19.8546 -19.8546 -17.6342 -17.6342 -17.6324 -17.6324 -17.4249 -17.4249 -17.4248 -17.4248 -17.3280 -17.3280 -17.3210 -17.3210 -17.3050 -17.3050 -17.2980 -17.2980 -14.9936 -14.9936 -14.9819 -14.9819 -13.8841 -13.8841 -13.8817 -13.8817 -4.7679 -4.7679 -4.7312 -4.7312 -4.6215 -4.6215 -4.5787 -4.5787 -4.0118 -4.0118 -3.9641 -3.9641 -3.8845 -3.8845 -3.8141 -3.8141 -3.7838 -3.7838 -3.7485 -3.7485 -3.6475 -3.6475 -3.5757 -3.5757 -2.7458 -2.7458 -2.7298 -2.7298 -1.5020 -1.5020 -1.4638 -1.4638 -1.3319 -1.3319 -1.3119 -1.3119 -1.1235 -1.1235 -1.1140 -1.1140 -0.6608 -0.6608 -0.6492 -0.6492 -0.0232 -0.0232 -0.0072 -0.0072 0.6063 0.6063 0.6160 0.6160 0.6646 0.6646 0.7130 0.7130 0.7465 0.7465 0.7658 0.7658 0.8410 0.8410 0.9152 0.9152 1.1744 1.1744 1.2487 1.2487 1.5038 1.5038 1.5135 1.5135 1.5376 1.5376 1.5654 1.5654 1.5765 1.5765 1.6207 1.6207 1.9985 1.9985 1.9998 1.9998 3.2405 3.2405 3.3414 3.3414 3.4299 3.4299 3.4470 3.4470 3.5168 3.5168 3.6209 3.6209 3.9367 3.9367 3.9583 3.9583 4.2724 4.2724 4.2781 4.2781 4.3647 4.3647 4.3717 4.3717 4.5222 4.5222 4.5297 4.5297 6.9337 6.9337 6.9396 6.9396 9.6248 9.6248 9.8993 9.8993 10.3332 10.3332 10.6850 10.6850 11.2402 11.2402 11.3544 11.3544 11.6804 11.6804 11.8914 11.8914 11.9067 11.9067 12.0137 12.0137 12.1112 12.1113 12.2096 12.2097 12.3030 12.3030 12.5086 12.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5871 ( 30206 PWs) bands (ev): -79.0519 -79.0519 -79.0519 -79.0519 -47.9198 -47.9198 -47.9197 -47.9197 -43.7419 -43.7419 -43.7419 -43.7419 -43.0368 -43.0368 -43.0368 -43.0368 -19.9191 -19.9191 -19.8910 -19.8910 -19.8675 -19.8675 -19.8546 -19.8546 -17.6443 -17.6443 -17.6386 -17.6386 -17.4258 -17.4258 -17.4248 -17.4248 -17.3230 -17.3230 -17.3187 -17.3187 -17.3012 -17.3012 -17.2942 -17.2942 -14.9880 -14.9880 -14.9764 -14.9764 -13.8926 -13.8926 -13.8901 -13.8901 -4.7654 -4.7654 -4.7210 -4.7210 -4.6277 -4.6277 -4.5800 -4.5800 -4.0103 -4.0103 -3.9476 -3.9476 -3.8944 -3.8944 -3.8152 -3.8152 -3.7829 -3.7829 -3.7461 -3.7461 -3.6510 -3.6510 -3.5785 -3.5785 -2.7290 -2.7290 -2.7225 -2.7225 -1.4996 -1.4996 -1.4711 -1.4711 -1.3060 -1.3060 -1.2919 -1.2919 -1.1123 -1.1123 -1.0937 -1.0937 -0.6496 -0.6496 -0.6453 -0.6453 0.0032 0.0032 0.0179 0.0179 0.5699 0.5699 0.6385 0.6385 0.6627 0.6627 0.6892 0.6892 0.7044 0.7044 0.7685 0.7685 0.8335 0.8335 0.8978 0.8978 1.2047 1.2047 1.2726 1.2726 1.5057 1.5057 1.5233 1.5233 1.5614 1.5614 1.5692 1.5692 1.5789 1.5789 1.5947 1.5947 1.9675 1.9675 1.9693 1.9693 3.2299 3.2299 3.2764 3.2764 3.2886 3.2886 3.3475 3.3475 3.5138 3.5138 3.6222 3.6222 3.9465 3.9465 3.9632 3.9632 4.2783 4.2783 4.2841 4.2841 4.3695 4.3695 4.3730 4.3730 4.5321 4.5321 4.5400 4.5400 6.9071 6.9071 6.9166 6.9166 9.8855 9.8855 10.0907 10.0907 10.6610 10.6610 10.8012 10.8012 10.8642 10.8642 11.0943 11.0943 11.7171 11.7171 12.0097 12.0097 12.0413 12.0413 12.1302 12.1302 12.4170 12.4171 12.5300 12.5300 12.7609 12.7610 12.7822 12.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8365 ev ! total energy = -1323.12781562 Ry Harris-Foulkes estimate = -1323.12781562 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -797.43419637 Ry hartree contribution = 473.02803584 Ry xc contribution = -248.20335595 Ry ewald contribution = -750.51829913 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsRb2PdF5.save init_run : 5.89s CPU 6.16s WALL ( 1 calls) electrons : 153.02s CPU 156.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 4.28s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 131.55s CPU 132.37s WALL ( 9 calls) sum_band : 17.36s CPU 18.37s WALL ( 9 calls) v_of_rho : 0.24s CPU 0.23s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.21s CPU 0.21s WALL ( 10 calls) newd : 3.99s CPU 5.29s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 171 calls) cegterg : 124.75s CPU 125.52s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.82s WALL ( 81 calls) addusdens : 1.83s CPU 2.71s WALL ( 9 calls) Called by *egterg: h_psi : 73.99s CPU 74.81s WALL ( 438 calls) s_psi : 7.06s CPU 7.05s WALL ( 438 calls) g_psi : 0.18s CPU 0.15s WALL ( 348 calls) cdiaghg : 28.60s CPU 28.67s WALL ( 429 calls) cegterg:over : 6.96s CPU 6.93s WALL ( 348 calls) cegterg:upda : 5.66s CPU 5.69s WALL ( 348 calls) cegterg:last : 2.08s CPU 2.09s WALL ( 81 calls) cdiaghg:chol : 1.28s CPU 1.29s WALL ( 429 calls) cdiaghg:inve : 1.00s CPU 1.02s WALL ( 429 calls) cdiaghg:para : 2.20s CPU 2.17s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 58.38s CPU 59.09s WALL ( 438 calls) h_psi:vnl : 15.10s CPU 15.21s WALL ( 438 calls) add_vuspsi : 7.74s CPU 7.83s WALL ( 438 calls) General routines calbec : 9.98s CPU 10.00s WALL ( 519 calls) fft : 0.84s CPU 0.83s WALL ( 294 calls) ffts : 0.06s CPU 0.05s WALL ( 76 calls) fftw : 65.53s CPU 66.22s WALL ( 201468 calls) interpolate : 0.19s CPU 0.20s WALL ( 76 calls) Parallel routines fft_scatter : 39.56s CPU 39.98s WALL ( 201838 calls) PWSCF : 2m50.57s CPU 2m56.80s WALL This run was terminated on: 14:35:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=