Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:23: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 6 1507 741 120 Max 34 22 7 1516 763 127 Sum 1201 761 221 54347 27117 4361 bravais-lattice index = 14 lattice parameter (alat) = 6.9138 a.u. unit-cell volume = 569.6226 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 6.913752 celldm(2)= 1.000000 celldm(3)= 1.723637 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 1.723637 ) 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 0.580168 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 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 [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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1450421), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2900842), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1450421), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2900842), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1450421), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2900842), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1450421), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2900842), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1450421), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2900842), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1450421), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2900842), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1450421), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2900842), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1450421), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2900842), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1450421), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2900842), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1450421), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2900842), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 54347 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 27117 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 204, 48) NL pseudopotentials 0.19 Mb ( 102, 124) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1514) G-vector shells 0.01 Mb ( 719) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 204, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.97489, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 5.9 secs total energy = -259.61461193 Ry Harris-Foulkes estimate = -260.09024179 Ry estimated scf accuracy < 0.65772469 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 3.8 total cpu time spent up to now is 8.5 secs total energy = -259.78305127 Ry Harris-Foulkes estimate = -260.04699008 Ry estimated scf accuracy < 0.52577303 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.5 secs total energy = -259.89355178 Ry Harris-Foulkes estimate = -259.89662258 Ry estimated scf accuracy < 0.00713999 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 13.5 secs total energy = -259.89560461 Ry Harris-Foulkes estimate = -259.89705025 Ry estimated scf accuracy < 0.00355088 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -259.89621836 Ry Harris-Foulkes estimate = -259.89623514 Ry estimated scf accuracy < 0.00003791 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-08, avg # of iterations = 3.3 total cpu time spent up to now is 17.8 secs total energy = -259.89622683 Ry Harris-Foulkes estimate = -259.89622720 Ry estimated scf accuracy < 0.00000434 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -259.89622754 Ry Harris-Foulkes estimate = -259.89622739 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 2.4 total cpu time spent up to now is 21.9 secs total energy = -259.89622757 Ry Harris-Foulkes estimate = -259.89622759 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3371 PWs) bands (ev): -20.8212 -20.8212 -19.6342 -19.6342 -18.4881 -18.4881 -17.8499 -17.8499 -17.7157 -17.7157 -5.2808 -5.2808 -4.4567 -4.4567 -4.2700 -4.2700 -2.5699 -2.5699 -2.5664 -2.5664 -1.0520 -1.0520 -0.7978 -0.7978 0.6915 0.6915 0.8432 0.8432 0.8742 0.8742 1.0502 1.0502 1.0878 1.0878 1.2900 1.2900 1.4908 1.4908 1.5373 1.5373 9.1335 9.1335 10.9808 10.9808 11.7850 11.7850 13.7502 13.7502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1450 ( 3399 PWs) bands (ev): -20.8168 -20.8168 -19.6421 -19.6421 -18.4881 -18.4881 -17.8649 -17.8649 -17.6970 -17.6970 -5.2773 -5.2773 -4.4507 -4.4507 -4.2641 -4.2641 -2.5838 -2.5838 -2.5767 -2.5767 -1.2688 -1.2688 -0.4248 -0.4248 0.6898 0.6898 0.8422 0.8422 0.8741 0.8741 1.0527 1.0527 1.0797 1.0797 1.1208 1.1208 1.4713 1.4713 1.5144 1.5144 9.5751 9.5751 11.0245 11.0245 11.6567 11.6567 12.9106 12.9106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2901 ( 3402 PWs) bands (ev): -20.8122 -20.8122 -19.6501 -19.6501 -18.4881 -18.4881 -17.8771 -17.8771 -17.6813 -17.6813 -5.2737 -5.2737 -4.4446 -4.4446 -4.2581 -4.2581 -2.5977 -2.5977 -2.5870 -2.5870 -1.3791 -1.3791 -0.0542 -0.0542 0.6883 0.6883 0.7158 0.7158 0.8462 0.8462 0.8742 0.8742 1.1015 1.1015 1.1578 1.1578 1.4525 1.4525 1.4873 1.4873 10.5383 10.5383 10.8056 10.8056 11.0695 11.0695 12.6478 12.6478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3411 PWs) bands (ev): -20.7997 -20.7997 -19.5766 -19.5766 -18.5316 -18.5316 -17.8440 -17.8440 -17.7359 -17.7359 -5.3149 -5.3149 -4.5119 -4.5119 -4.3077 -4.3077 -2.6631 -2.6631 -2.5132 -2.5132 -1.0132 -1.0132 -0.6203 -0.6203 0.3918 0.3918 0.7330 0.7330 0.7651 0.7651 1.0798 1.0798 1.1385 1.1385 1.3516 1.3516 1.4733 1.4733 1.4905 1.4905 9.5675 9.5675 11.2750 11.2750 12.0425 12.0425 13.7460 13.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1450 ( 3404 PWs) bands (ev): -20.7961 -20.7961 -19.5825 -19.5825 -18.5316 -18.5316 -17.8670 -17.8670 -17.7106 -17.7106 -5.3124 -5.3124 -4.5086 -4.5086 -4.3038 -4.3038 -2.6436 -2.6436 -2.5227 -2.5227 -1.1885 -1.1885 -0.3488 -0.3488 0.3685 0.3685 0.7317 0.7317 0.7638 0.7638 0.9613 0.9613 1.0907 1.0907 1.3928 1.3928 1.4622 1.4622 1.4902 1.4902 9.9576 9.9576 11.2995 11.2995 11.9384 11.9384 12.9680 12.9680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2901 ( 3384 PWs) bands (ev): -20.7925 -20.7925 -19.5884 -19.5884 -18.5316 -18.5316 -17.8841 -17.8841 -17.6912 -17.6912 -5.3099 -5.3099 -4.5052 -4.5052 -4.2999 -4.2999 -2.6242 -2.6242 -2.5321 -2.5321 -1.2992 -1.2992 -0.0479 -0.0479 0.2614 0.2614 0.7335 0.7335 0.7544 0.7544 0.8009 0.8009 1.0988 1.0988 1.4208 1.4208 1.4514 1.4514 1.4843 1.4843 10.8098 10.8098 11.0321 11.0321 11.4675 11.4675 12.7394 12.7394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3418 PWs) bands (ev): -20.7509 -20.7509 -19.4164 -19.4164 -18.6634 -18.6634 -17.8306 -17.8306 -17.7787 -17.7787 -5.4284 -5.4284 -4.6847 -4.6847 -4.2976 -4.2976 -2.7857 -2.7857 -2.3773 -2.3773 -0.8924 -0.8924 -0.3148 -0.3148 -0.0219 -0.0219 0.4370 0.4370 0.5152 0.5152 1.0877 1.0877 1.1084 1.1084 1.1180 1.1180 1.4154 1.4154 1.7747 1.7747 10.6018 10.6018 11.6176 11.6176 12.8973 12.8973 12.9972 12.9973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1450 ( 3400 PWs) bands (ev): -20.7490 -20.7490 -19.4177 -19.4177 -18.6630 -18.6630 -17.8748 -17.8748 -17.7358 -17.7358 -5.4255 -5.4255 -4.6800 -4.6800 -4.2947 -4.2947 -2.7468 -2.7468 -2.3805 -2.3805 -1.0203 -1.0203 -0.2528 -0.2528 -0.0668 -0.0668 0.5074 0.5074 0.5359 0.5359 0.9587 0.9587 1.0663 1.0663 1.2409 1.2409 1.4624 1.4624 1.7397 1.7397 10.8448 10.8448 11.5908 11.5908 12.7192 12.7192 13.1236 13.1236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2901 ( 3390 PWs) bands (ev): -20.7472 -20.7472 -19.4191 -19.4191 -18.6627 -18.6627 -17.9007 -17.9007 -17.7112 -17.7112 -5.4226 -5.4226 -4.6752 -4.6752 -4.2918 -4.2918 -2.7058 -2.7058 -2.3838 -2.3838 -1.1212 -1.1212 -0.2846 -0.2846 -0.0385 -0.0385 0.5115 0.5115 0.6750 0.6750 0.8189 0.8189 1.0315 1.0315 1.3234 1.3234 1.5011 1.5011 1.6961 1.6961 11.2416 11.2416 11.4903 11.4903 12.4573 12.4573 13.2902 13.2902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3410 PWs) bands (ev): -20.7111 -20.7111 -19.2029 -19.2029 -18.8574 -18.8574 -17.8198 -17.8198 -17.8103 -17.8103 -5.5587 -5.5587 -4.7945 -4.7945 -4.2669 -4.2669 -2.8300 -2.8300 -2.2514 -2.2514 -0.6846 -0.6846 -0.3836 -0.3836 -0.1722 -0.1722 0.2173 0.2173 0.3041 0.3041 0.9387 0.9387 1.0791 1.0791 1.1322 1.1322 1.3589 1.3589 1.9473 1.9473 11.5035 11.5035 11.9963 11.9963 12.3523 12.3523 13.3497 13.3497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1450 ( 3403 PWs) bands (ev): -20.7105 -20.7105 -19.1998 -19.1998 -18.8572 -18.8572 -17.8847 -17.8847 -17.7504 -17.7504 -5.5522 -5.5522 -4.7835 -4.7835 -4.2639 -4.2639 -2.8074 -2.8074 -2.2489 -2.2489 -0.8174 -0.8174 -0.5494 -0.5494 -0.0928 -0.0928 0.3010 0.3010 0.4125 0.4125 0.9880 0.9880 1.0382 1.0382 1.0923 1.0923 1.4534 1.4534 1.8709 1.8709 11.5308 11.5308 11.8560 11.8560 12.4491 12.4491 13.8410 13.8410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2901 ( 3406 PWs) bands (ev): -20.7100 -20.7100 -19.1966 -19.1966 -18.8569 -18.8569 -17.9151 -17.9151 -17.7250 -17.7250 -5.5458 -5.5458 -4.7725 -4.7725 -4.2609 -4.2609 -2.7832 -2.7832 -2.2463 -2.2463 -0.9221 -0.9221 -0.6753 -0.6753 -0.0435 -0.0435 0.2997 0.2997 0.6160 0.6160 0.8880 0.8880 0.9752 0.9752 1.2336 1.2336 1.5175 1.5175 1.7649 1.7649 11.5559 11.5559 11.6782 11.6782 12.8979 12.8979 13.7792 13.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3401 PWs) bands (ev): -20.7797 -20.7797 -19.5209 -19.5209 -18.5678 -18.5678 -17.8382 -17.8382 -17.7567 -17.7567 -5.3435 -5.3435 -4.5227 -4.5227 -4.4027 -4.4027 -2.9487 -2.9487 -2.2210 -2.2210 -0.9759 -0.9759 -0.5343 -0.5343 0.2161 0.2161 0.3995 0.3995 0.8720 0.8720 0.9495 0.9495 1.2478 1.2478 1.4264 1.4264 1.4521 1.4521 1.5216 1.5216 9.9519 9.9519 11.6828 11.6828 12.2050 12.2050 13.5849 13.5850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1450 ( 3390 PWs) bands (ev): -20.7768 -20.7768 -19.5251 -19.5251 -18.5678 -18.5678 -17.8683 -17.8683 -17.7254 -17.7254 -5.3417 -5.3417 -4.5205 -4.5205 -4.4004 -4.4004 -2.9181 -2.9181 -2.2324 -2.2324 -1.1369 -1.1369 -0.3132 -0.3132 0.2433 0.2433 0.3951 0.3951 0.6845 0.6845 0.9478 0.9478 1.3663 1.3663 1.4083 1.4083 1.4462 1.4462 1.4758 1.4758 10.3098 10.3098 11.7193 11.7193 12.0741 12.0741 13.0205 13.0205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2901 ( 3372 PWs) bands (ev): -20.7738 -20.7738 -19.5293 -19.5293 -18.5678 -18.5678 -17.8886 -17.8886 -17.7039 -17.7039 -5.3399 -5.3399 -4.5182 -4.5182 -4.3983 -4.3983 -2.8870 -2.8870 -2.2437 -2.2437 -1.2452 -1.2452 -0.1008 -0.1008 0.2712 0.2712 0.3495 0.3495 0.5390 0.5390 0.9461 0.9461 1.3757 1.3757 1.3911 1.3911 1.4603 1.4603 1.4724 1.4724 11.1953 11.1953 11.2488 11.2488 11.7583 11.7583 12.7955 12.7955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3397 PWs) bands (ev): -20.7343 -20.7343 -19.3665 -19.3665 -18.6804 -18.6804 -17.8252 -17.8252 -17.8017 -17.8017 -5.4459 -5.4459 -4.6754 -4.6754 -4.4352 -4.4352 -3.1901 -3.1901 -1.9284 -1.9284 -0.8651 -0.8651 -0.4447 -0.4447 -0.1188 -0.1188 0.1143 0.1143 0.7442 0.7442 0.8674 0.8674 1.1180 1.1180 1.3898 1.3898 1.4905 1.4905 1.7749 1.7749 10.8858 10.8858 12.1145 12.1145 13.0037 13.0037 13.1148 13.1148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1450 ( 3400 PWs) bands (ev): -20.7328 -20.7328 -19.3671 -19.3671 -18.6802 -18.6802 -17.8746 -17.8746 -17.7541 -17.7541 -5.4435 -5.4435 -4.6712 -4.6712 -4.4331 -4.4331 -3.1628 -3.1628 -1.9314 -1.9314 -1.0106 -1.0106 -0.3530 -0.3530 -0.1690 -0.1690 0.2452 0.2452 0.5958 0.5958 0.9191 0.9191 1.2338 1.2338 1.3763 1.3763 1.4447 1.4447 1.7446 1.7446 11.1378 11.1378 12.0624 12.0624 12.8351 12.8351 13.2057 13.2057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2901 ( 3394 PWs) bands (ev): -20.7313 -20.7313 -19.3676 -19.3676 -18.6800 -18.6800 -17.8996 -17.8996 -17.7308 -17.7308 -5.4410 -5.4410 -4.6669 -4.6669 -4.4310 -4.4310 -3.1345 -3.1345 -1.9336 -1.9336 -1.1183 -1.1183 -0.2956 -0.2956 -0.2223 -0.2223 0.4323 0.4323 0.4667 0.4667 0.9263 0.9263 1.2926 1.2926 1.3678 1.3678 1.4233 1.4233 1.7090 1.7090 11.7004 11.7004 11.7575 11.7575 12.5739 12.5739 13.3200 13.3200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3410 PWs) bands (ev): -20.6973 -20.6973 -19.1611 -19.1611 -18.8552 -18.8552 -17.8356 -17.8356 -17.8147 -17.8147 -5.5717 -5.5717 -4.7866 -4.7866 -4.4115 -4.4115 -3.3046 -3.3046 -1.7475 -1.7475 -0.6862 -0.6862 -0.5408 -0.5408 -0.4250 -0.4250 0.1258 0.1258 0.6249 0.6249 0.6733 0.6733 1.0946 1.0946 1.3410 1.3410 1.5102 1.5102 1.9306 1.9306 11.9206 11.9206 12.2785 12.2785 12.5379 12.5379 13.2391 13.2391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1450 ( 3408 PWs) bands (ev): -20.6969 -20.6969 -19.1582 -19.1582 -18.8550 -18.8550 -17.8839 -17.8839 -17.7710 -17.7710 -5.5655 -5.5655 -4.7769 -4.7769 -4.4104 -4.4104 -3.2951 -3.2951 -1.7375 -1.7375 -0.8235 -0.8235 -0.5532 -0.5532 -0.4926 -0.4926 0.3238 0.3238 0.6021 0.6021 0.7238 0.7238 1.1606 1.1606 1.3429 1.3429 1.4532 1.4532 1.8740 1.8740 11.9733 11.9733 12.1820 12.1820 12.5611 12.5611 13.5696 13.5696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2901 ( 3410 PWs) bands (ev): -20.6964 -20.6964 -19.1554 -19.1554 -18.8547 -18.8547 -17.9091 -17.9091 -17.7505 -17.7505 -5.5593 -5.5593 -4.7669 -4.7669 -4.4095 -4.4095 -3.2849 -3.2849 -1.7254 -1.7254 -0.9336 -0.9336 -0.6337 -0.6337 -0.4795 -0.4795 0.5295 0.5295 0.5623 0.5623 0.7503 0.7503 1.2397 1.2397 1.3307 1.3307 1.4026 1.4026 1.8030 1.8030 11.9338 11.9338 12.1406 12.1406 12.8478 12.8478 13.7922 13.7922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3399 PWs) bands (ev): -20.6967 -20.6967 -19.2311 -19.2311 -18.7403 -18.7403 -17.8553 -17.8553 -17.8131 -17.8131 -5.5167 -5.5167 -4.7366 -4.7366 -4.6019 -4.6019 -3.6125 -3.6125 -1.4139 -1.4139 -0.7963 -0.7963 -0.7663 -0.7663 -0.3447 -0.3447 -0.0037 -0.0037 0.5029 0.5029 1.0502 1.0502 1.1419 1.1419 1.3813 1.3813 1.7258 1.7258 1.8057 1.8057 11.5210 11.5210 13.1462 13.1462 13.2431 13.2431 13.5222 13.5222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1450 ( 3392 PWs) bands (ev): -20.6959 -20.6959 -19.2302 -19.2302 -18.7403 -18.7403 -17.8807 -17.8807 -17.7903 -17.7903 -5.5155 -5.5155 -4.7309 -4.7309 -4.6014 -4.6014 -3.5955 -3.5955 -1.4243 -1.4243 -0.9647 -0.9647 -0.7130 -0.7130 -0.2852 -0.2852 0.0847 0.0847 0.4804 0.4804 1.0954 1.0954 1.1541 1.1541 1.3444 1.3444 1.7154 1.7154 1.7641 1.7641 11.7234 11.7234 12.9476 12.9476 13.2689 13.2689 13.5456 13.5456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2901 ( 3420 PWs) bands (ev): -20.6951 -20.6951 -19.2293 -19.2293 -18.7403 -18.7403 -17.8973 -17.8973 -17.7765 -17.7765 -5.5144 -5.5144 -4.7255 -4.7255 -4.6005 -4.6005 -3.5780 -3.5780 -1.4341 -1.4341 -1.0717 -1.0717 -0.7011 -0.7011 -0.2222 -0.2222 0.1058 0.1058 0.5327 0.5327 1.0428 1.0428 1.2455 1.2455 1.3216 1.3216 1.6114 1.6114 1.7877 1.7877 12.2039 12.2039 12.4155 12.4155 13.2715 13.2716 13.5936 13.7578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3402 PWs) bands (ev): -20.6661 -20.6661 -19.0556 -19.0556 -18.8542 -18.8542 -17.8998 -17.8998 -17.8034 -17.8034 -5.6186 -5.6186 -4.8603 -4.8603 -4.5821 -4.5821 -3.8594 -3.8594 -1.1268 -1.1268 -0.9990 -0.9990 -0.6994 -0.6994 -0.5490 -0.5490 0.0465 0.0465 0.3817 0.3817 0.9173 0.9173 1.2280 1.2280 1.4169 1.4169 1.7598 1.7598 1.8958 1.8958 12.2763 12.2763 12.9640 12.9640 13.0093 13.0093 13.8393 13.8393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1450 ( 3409 PWs) bands (ev): -20.6659 -20.6659 -19.0536 -19.0536 -18.8541 -18.8541 -17.8979 -17.8979 -17.8089 -17.8089 -5.6167 -5.6167 -4.8558 -4.8558 -4.5840 -4.5840 -3.8481 -3.8481 -1.1267 -1.1267 -0.9813 -0.9813 -0.7979 -0.7979 -0.5513 -0.5513 0.0648 0.0648 0.5283 0.5283 0.9088 0.9088 1.1790 1.1790 1.4117 1.4117 1.7323 1.7323 1.8864 1.8864 12.3572 12.3572 12.8565 12.8565 13.0100 13.0100 13.8181 13.8204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2901 ( 3412 PWs) bands (ev): -20.6656 -20.6656 -19.0517 -19.0517 -18.8539 -18.8539 -17.8957 -17.8957 -17.8146 -17.8146 -5.6149 -5.6149 -4.8515 -4.8515 -4.5858 -4.5858 -3.8357 -3.8357 -1.1227 -1.1227 -0.9537 -0.9537 -0.9153 -0.9153 -0.5383 -0.5383 0.1095 0.1095 0.6469 0.6469 0.8912 0.8912 1.1343 1.1343 1.4101 1.4101 1.6895 1.6895 1.8841 1.8841 12.5473 12.5473 12.6499 12.6499 13.0474 13.0474 13.5807 13.5807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3401 PWs) bands (ev): -20.6408 -20.6408 -18.9416 -18.9416 -18.8727 -18.8727 -17.9615 -17.9615 -17.7943 -17.7943 -5.6874 -5.6874 -4.9909 -4.9909 -4.5673 -4.5673 -4.2032 -4.2032 -1.2693 -1.2693 -0.7448 -0.7448 -0.7166 -0.7166 -0.6759 -0.6759 0.0536 0.0536 0.2818 0.2818 1.0644 1.0644 1.0862 1.0862 1.6081 1.6081 1.8489 1.8489 1.8786 1.8786 12.4661 12.4661 12.8858 12.8858 13.4408 13.4408 13.5983 13.5983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1450 ( 3390 PWs) bands (ev): -20.6407 -20.6407 -18.9409 -18.9409 -18.8727 -18.8727 -17.9381 -17.9381 -17.8197 -17.8197 -5.6918 -5.6918 -4.9955 -4.9955 -4.5744 -4.5744 -4.1761 -4.1761 -1.2471 -1.2471 -0.7487 -0.7487 -0.7145 -0.7145 -0.5959 -0.5959 -0.2034 -0.2034 0.5819 0.5819 0.9585 0.9585 0.9770 0.9770 1.6061 1.6061 1.8884 1.8884 1.9091 1.9091 12.4644 12.4644 12.7491 12.7491 13.2754 13.2754 13.4276 13.4276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2901 ( 3394 PWs) bands (ev): -20.6407 -20.6407 -18.9402 -18.9402 -18.8726 -18.8726 -17.8849 -17.8849 -17.8750 -17.8750 -5.6961 -5.6961 -5.0004 -5.0004 -4.5817 -4.5817 -4.1473 -4.1473 -1.2243 -1.2243 -0.7665 -0.7665 -0.7430 -0.7430 -0.5075 -0.5075 -0.2667 -0.2667 0.7207 0.7207 0.8362 0.8362 0.8993 0.8993 1.6051 1.6051 1.9066 1.9066 1.9465 1.9465 12.4686 12.4686 12.6385 12.6385 13.0877 13.0877 13.2927 13.2927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1890 ev ! total energy = -259.89622758 Ry Harris-Foulkes estimate = -259.89622758 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.21958442 Ry hartree contribution = 81.41069623 Ry xc contribution = -60.90716586 Ry ewald contribution = -164.18017353 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbAlF4.save init_run : 0.84s CPU 0.89s WALL ( 1 calls) electrons : 20.16s CPU 20.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.89s CPU 17.29s WALL ( 9 calls) sum_band : 2.73s CPU 2.78s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.52s CPU 0.55s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 570 calls) cegterg : 16.20s CPU 16.43s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.64s WALL ( 270 calls) addusdens : 0.37s CPU 0.38s WALL ( 9 calls) Called by *egterg: h_psi : 9.04s CPU 9.19s WALL ( 1144 calls) s_psi : 0.68s CPU 0.66s WALL ( 1144 calls) g_psi : 0.04s CPU 0.03s WALL ( 844 calls) cdiaghg : 5.35s CPU 5.44s WALL ( 1114 calls) cegterg:over : 0.44s CPU 0.53s WALL ( 844 calls) cegterg:upda : 0.44s CPU 0.41s WALL ( 844 calls) cegterg:last : 0.14s CPU 0.17s WALL ( 270 calls) cdiaghg:chol : 0.26s CPU 0.31s WALL ( 1114 calls) cdiaghg:inve : 0.17s CPU 0.19s WALL ( 1114 calls) cdiaghg:para : 0.24s CPU 0.30s WALL ( 2228 calls) Called by h_psi: h_psi:vloc : 7.47s CPU 7.60s WALL ( 1144 calls) h_psi:vnl : 1.55s CPU 1.56s WALL ( 1144 calls) add_vuspsi : 0.84s CPU 0.77s WALL ( 1144 calls) General routines calbec : 0.94s CPU 1.00s WALL ( 1414 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 8.23s CPU 8.39s WALL ( 170660 calls) interpolate : 0.04s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.10s CPU 4.39s WALL ( 171030 calls) PWSCF : 24.06s CPU 25.79s WALL This run was terminated on: 19:23:26 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=