Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:20 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 76 62 18 2641 1983 298 Max 77 63 19 2643 1996 300 Sum 2749 2263 649 95097 71537 10777 bravais-lattice index = 14 lattice parameter (alat) = 11.1024 a.u. unit-cell volume = 967.6889 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.102401 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 3 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. # 4 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) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) Rb 9.00 85.46780 Rb( 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: 95097 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 71537 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 528, 86) NL pseudopotentials 0.81 Mb ( 264, 200) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2643) G-vector shells 0.00 Mb ( 593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 528, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.52 Mb ( 200, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.94575, renormalised to 72.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 69.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 13.5 secs total energy = -513.91020335 Ry Harris-Foulkes estimate = -514.68836297 Ry estimated scf accuracy < 1.04948678 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.7 total cpu time spent up to now is 21.3 secs total energy = -514.17150997 Ry Harris-Foulkes estimate = -514.64042207 Ry estimated scf accuracy < 0.95088360 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 2.2 total cpu time spent up to now is 27.3 secs total energy = -514.37136161 Ry Harris-Foulkes estimate = -514.37224344 Ry estimated scf accuracy < 0.00654559 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.09E-06, avg # of iterations = 7.6 total cpu time spent up to now is 37.6 secs total energy = -514.37362341 Ry Harris-Foulkes estimate = -514.37387705 Ry estimated scf accuracy < 0.00047522 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-07, avg # of iterations = 4.1 total cpu time spent up to now is 44.3 secs total energy = -514.37369156 Ry Harris-Foulkes estimate = -514.37369379 Ry estimated scf accuracy < 0.00002740 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 2.1 total cpu time spent up to now is 49.7 secs total energy = -514.37369488 Ry Harris-Foulkes estimate = -514.37369396 Ry estimated scf accuracy < 0.00000301 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 56.4 secs total energy = -514.37369567 Ry Harris-Foulkes estimate = -514.37369587 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 2.1 total cpu time spent up to now is 62.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -45.2011 -45.2011 -20.1341 -20.1341 -19.9877 -19.9877 -18.1099 -18.1099 -17.7107 -17.7107 -17.6716 -17.6716 -17.6716 -17.6716 -17.2643 -17.2643 -17.2643 -17.2643 -17.0791 -17.0791 -16.9390 -16.9390 -16.9390 -16.9390 -5.0769 -5.0769 -4.7845 -4.7845 -4.3083 -4.3083 -4.3083 -4.3083 -3.9563 -3.9563 -3.9563 -3.9563 -2.0116 -2.0116 -0.3186 -0.3186 -0.2863 -0.2863 -0.2863 -0.2863 0.6913 0.6913 0.7898 0.7898 0.7898 0.7898 1.0050 1.0050 1.0050 1.0050 1.5912 1.5912 1.5912 1.5912 1.6204 1.6204 1.8260 1.8260 1.9179 1.9179 1.9179 1.9179 2.2521 2.2521 2.2844 2.2844 2.2844 2.2844 9.4004 9.4004 11.9284 11.9284 11.9284 11.9284 12.4147 12.4147 12.4147 12.4147 12.4203 12.4203 14.5611 14.5724 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 0.0000 0.0000 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 ( 8994 PWs) bands (ev): -45.2012 -45.2012 -20.1126 -20.1126 -19.9943 -19.9943 -18.1517 -18.1517 -17.6766 -17.6766 -17.6432 -17.6432 -17.6377 -17.6377 -17.3373 -17.3373 -17.3240 -17.3240 -17.0641 -17.0641 -16.9381 -16.9381 -16.9092 -16.9092 -5.0127 -5.0127 -4.7755 -4.7755 -4.2496 -4.2496 -4.2035 -4.2035 -3.9590 -3.9590 -3.9188 -3.9188 -1.9138 -1.9138 -0.4250 -0.4250 -0.2694 -0.2694 -0.2546 -0.2546 0.5952 0.5952 0.7076 0.7076 0.7495 0.7495 0.9627 0.9627 0.9646 0.9646 1.5362 1.5362 1.5488 1.5488 1.6348 1.6348 1.6544 1.6544 1.8343 1.8343 1.8874 1.8874 2.2007 2.2007 2.2321 2.2321 2.2431 2.2431 9.8937 9.8937 12.2287 12.2287 12.2322 12.2322 12.4220 12.4220 12.7437 12.7437 12.7479 12.7479 14.5660 14.5668 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 0.0000 0.0000 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 ( 8946 PWs) bands (ev): -45.2011 -45.2011 -20.0638 -20.0638 -20.0183 -20.0183 -18.2126 -18.2126 -17.5927 -17.5927 -17.5784 -17.5784 -17.5640 -17.5640 -17.4673 -17.4673 -17.4429 -17.4429 -17.0846 -17.0846 -16.9194 -16.9194 -16.8716 -16.8716 -4.8819 -4.8819 -4.7897 -4.7897 -4.1178 -4.1178 -3.9985 -3.9985 -3.9884 -3.9884 -3.8783 -3.8783 -1.7313 -1.7313 -0.6495 -0.6495 -0.1983 -0.1983 -0.1948 -0.1948 0.3456 0.3456 0.6508 0.6508 0.6779 0.6779 0.8795 0.8795 0.8829 0.8829 1.3055 1.3055 1.4559 1.4559 1.4609 1.4609 1.6947 1.6947 1.7820 1.7820 1.8411 1.8411 2.1206 2.1206 2.1564 2.1564 2.1730 2.1730 11.0154 11.0154 12.1178 12.1178 12.9148 12.9148 12.9223 12.9223 13.4533 13.4533 13.4548 13.4548 14.3819 14.3826 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 0.0000 0.0000 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 ( 8994 PWs) bands (ev): -45.2012 -45.2012 -20.1126 -20.1126 -19.9943 -19.9943 -18.1517 -18.1517 -17.6766 -17.6766 -17.6432 -17.6432 -17.6377 -17.6377 -17.3373 -17.3373 -17.3240 -17.3240 -17.0641 -17.0641 -16.9381 -16.9381 -16.9092 -16.9092 -5.0127 -5.0127 -4.7755 -4.7755 -4.2496 -4.2496 -4.2035 -4.2035 -3.9590 -3.9590 -3.9188 -3.9188 -1.9138 -1.9138 -0.4250 -0.4250 -0.2694 -0.2694 -0.2546 -0.2546 0.5952 0.5952 0.7076 0.7076 0.7495 0.7495 0.9627 0.9627 0.9646 0.9646 1.5362 1.5362 1.5488 1.5488 1.6348 1.6348 1.6544 1.6544 1.8343 1.8343 1.8874 1.8874 2.2007 2.2007 2.2321 2.2321 2.2431 2.2431 9.8937 9.8937 12.2287 12.2287 12.2322 12.2322 12.4220 12.4220 12.7437 12.7437 12.7479 12.7479 14.5659 14.5669 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 0.0000 0.0000 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 ( 8985 PWs) bands (ev): -45.2012 -45.2012 -20.1068 -20.1068 -19.9948 -19.9948 -18.1533 -18.1533 -17.7033 -17.7033 -17.6754 -17.6754 -17.5666 -17.5666 -17.4139 -17.4139 -17.2626 -17.2626 -17.0626 -17.0626 -16.9391 -16.9391 -16.9158 -16.9158 -4.9954 -4.9954 -4.7689 -4.7689 -4.2411 -4.2411 -4.1606 -4.1606 -3.9458 -3.9458 -3.9134 -3.9134 -1.8868 -1.8868 -0.3307 -0.3307 -0.3137 -0.3137 -0.3129 -0.3129 0.5412 0.5412 0.7028 0.7028 0.7314 0.7314 0.8873 0.8873 1.0036 1.0036 1.5319 1.5319 1.5723 1.5723 1.5918 1.5918 1.6273 1.6273 1.8115 1.8115 1.8504 1.8504 2.1621 2.1621 2.1896 2.1896 2.2700 2.2700 10.0476 10.0476 12.2295 12.2295 12.2786 12.2786 12.5651 12.5651 12.8690 12.8690 12.8832 12.8832 14.2660 14.2660 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 0.0000 0.0000 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 ( 8994 PWs) bands (ev): -45.2012 -45.2012 -20.0710 -20.0710 -20.0084 -20.0084 -18.1940 -18.1940 -17.6719 -17.6719 -17.6454 -17.6454 -17.5491 -17.5491 -17.4565 -17.4565 -17.3269 -17.3269 -17.0634 -17.0634 -16.9359 -16.9359 -16.8955 -16.8955 -4.8966 -4.8966 -4.7655 -4.7655 -4.1415 -4.1415 -3.9867 -3.9867 -3.9554 -3.9554 -3.8700 -3.8700 -1.7405 -1.7405 -0.5133 -0.5133 -0.2914 -0.2914 -0.2148 -0.2148 0.3421 0.3421 0.6114 0.6114 0.6632 0.6632 0.7734 0.7734 0.9582 0.9582 1.4051 1.4051 1.4545 1.4545 1.5271 1.5271 1.6270 1.6270 1.7378 1.7378 1.7911 1.7911 2.0803 2.0803 2.1108 2.1108 2.2233 2.2233 10.9423 10.9423 12.3553 12.3553 12.6981 12.6981 12.9980 12.9980 13.2758 13.2758 13.4896 13.4896 13.9501 13.9501 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 0.0000 0.0000 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 ( 8952 PWs) bands (ev): -45.2011 -45.2011 -20.0406 -20.0406 -20.0303 -20.0303 -18.2156 -18.2156 -17.6527 -17.6527 -17.5802 -17.5802 -17.5677 -17.5677 -17.4546 -17.4546 -17.4058 -17.4058 -17.0670 -17.0670 -16.9306 -16.9306 -16.8816 -16.8816 -4.8239 -4.8239 -4.7978 -4.7978 -4.0479 -4.0479 -4.0086 -4.0086 -3.9073 -3.9073 -3.8690 -3.8690 -1.6708 -1.6708 -0.6077 -0.6077 -0.2463 -0.2463 -0.2077 -0.2077 0.3113 0.3113 0.4906 0.4906 0.6433 0.6433 0.7976 0.7976 0.8723 0.8723 1.3801 1.3801 1.4573 1.4573 1.4689 1.4689 1.6552 1.6552 1.6681 1.6681 1.7810 1.7810 2.0717 2.0717 2.1132 2.1132 2.1571 2.1571 11.6256 11.6256 12.1556 12.1556 12.8615 12.8615 13.3341 13.3341 13.3840 13.3840 13.7064 13.7064 14.1954 14.1956 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 0.0000 0.0000 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 ( 8967 PWs) bands (ev): -45.2012 -45.2012 -20.0834 -20.0834 -20.0048 -20.0048 -18.1883 -18.1883 -17.6891 -17.6891 -17.5814 -17.5814 -17.5680 -17.5680 -17.4591 -17.4591 -17.3500 -17.3500 -17.0542 -17.0542 -16.9440 -16.9440 -16.8864 -16.8864 -4.9300 -4.9300 -4.7702 -4.7702 -4.1669 -4.1669 -4.0652 -4.0652 -3.9599 -3.9599 -3.8847 -3.8847 -1.7902 -1.7902 -0.5056 -0.5056 -0.3149 -0.3149 -0.1903 -0.1903 0.4501 0.4501 0.6152 0.6152 0.6866 0.6866 0.8807 0.8807 0.9251 0.9251 1.4622 1.4622 1.4957 1.4957 1.5459 1.5459 1.6273 1.6273 1.7415 1.7415 1.8313 1.8313 2.1372 2.1372 2.1686 2.1686 2.1962 2.1962 10.5905 10.5905 12.3740 12.3740 12.6969 12.6969 12.7820 12.7820 12.9658 12.9658 13.2468 13.2468 14.2936 14.2939 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 0.0000 0.0000 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 ( 8946 PWs) bands (ev): -45.2011 -45.2011 -20.0638 -20.0638 -20.0183 -20.0183 -18.2126 -18.2126 -17.5927 -17.5927 -17.5784 -17.5784 -17.5640 -17.5640 -17.4673 -17.4673 -17.4429 -17.4429 -17.0846 -17.0846 -16.9194 -16.9194 -16.8716 -16.8716 -4.8819 -4.8819 -4.7897 -4.7897 -4.1178 -4.1178 -3.9985 -3.9985 -3.9884 -3.9884 -3.8783 -3.8783 -1.7313 -1.7313 -0.6495 -0.6495 -0.1983 -0.1983 -0.1948 -0.1948 0.3456 0.3456 0.6508 0.6508 0.6779 0.6779 0.8795 0.8795 0.8829 0.8829 1.3055 1.3055 1.4559 1.4559 1.4609 1.4609 1.6947 1.6947 1.7820 1.7820 1.8411 1.8411 2.1206 2.1206 2.1564 2.1564 2.1730 2.1730 11.0154 11.0154 12.1178 12.1178 12.9148 12.9148 12.9223 12.9223 13.4533 13.4533 13.4548 13.4548 14.3821 14.3844 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 0.0000 0.0000 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 ( 8994 PWs) bands (ev): -45.2012 -45.2012 -20.0710 -20.0710 -20.0084 -20.0084 -18.1940 -18.1940 -17.6719 -17.6719 -17.6454 -17.6454 -17.5491 -17.5491 -17.4565 -17.4565 -17.3269 -17.3269 -17.0634 -17.0634 -16.9359 -16.9359 -16.8955 -16.8955 -4.8966 -4.8966 -4.7655 -4.7655 -4.1415 -4.1415 -3.9867 -3.9867 -3.9554 -3.9554 -3.8700 -3.8700 -1.7405 -1.7405 -0.5133 -0.5133 -0.2914 -0.2914 -0.2148 -0.2148 0.3421 0.3421 0.6114 0.6114 0.6632 0.6632 0.7734 0.7734 0.9582 0.9582 1.4051 1.4051 1.4545 1.4545 1.5271 1.5271 1.6270 1.6270 1.7378 1.7378 1.7911 1.7911 2.0803 2.0803 2.1108 2.1108 2.2233 2.2233 10.9423 10.9423 12.3553 12.3553 12.6981 12.6981 12.9980 12.9980 13.2758 13.2758 13.4896 13.4896 13.9501 13.9501 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 0.0000 0.0000 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 ( 8980 PWs) bands (ev): -45.2012 -45.2012 -20.0605 -20.0605 -20.0061 -20.0061 -18.1827 -18.1827 -17.7108 -17.7108 -17.6817 -17.6817 -17.6244 -17.6244 -17.3657 -17.3657 -17.2598 -17.2598 -17.0708 -17.0708 -16.9390 -16.9390 -16.9285 -16.9285 -4.8670 -4.8670 -4.7443 -4.7443 -4.1273 -4.1273 -3.9248 -3.9248 -3.8770 -3.8770 -3.8413 -3.8413 -1.6882 -1.6882 -0.3672 -0.3672 -0.3531 -0.3531 -0.2597 -0.2597 0.1663 0.1663 0.5751 0.5751 0.6337 0.6337 0.6489 0.6489 1.0035 1.0035 1.2778 1.2778 1.4294 1.4294 1.5686 1.5686 1.5822 1.5822 1.7260 1.7260 1.7433 1.7433 1.9912 1.9912 2.0237 2.0237 2.2597 2.2597 11.4251 11.4251 12.2622 12.2622 12.7632 12.7632 13.1864 13.1864 13.3330 13.3330 13.9491 13.9491 13.9886 13.9886 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 0.0000 0.0000 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 ( 8946 PWs) bands (ev): -45.2011 -45.2011 -20.0441 -20.0441 -20.0170 -20.0170 -18.1989 -18.1989 -17.6857 -17.6857 -17.6535 -17.6535 -17.6437 -17.6437 -17.3502 -17.3502 -17.3246 -17.3246 -17.0618 -17.0618 -16.9387 -16.9387 -16.9170 -16.9170 -4.8261 -4.8261 -4.7585 -4.7585 -4.0726 -4.0726 -3.9478 -3.9478 -3.8509 -3.8509 -3.8256 -3.8256 -1.6434 -1.6434 -0.4562 -0.4562 -0.3137 -0.3137 -0.2495 -0.2495 0.1703 0.1703 0.4999 0.4999 0.6000 0.6000 0.6287 0.6287 0.9526 0.9526 1.3541 1.3541 1.4354 1.4354 1.5330 1.5330 1.5988 1.5988 1.6350 1.6350 1.7328 1.7328 1.9884 1.9884 2.0225 2.0225 2.2193 2.2193 12.0927 12.0927 12.1608 12.1608 12.8874 12.8874 13.0562 13.0562 13.2367 13.2367 14.1143 14.1144 14.1916 14.1917 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 0.0000 0.0000 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 ( 8952 PWs) bands (ev): -45.2011 -45.2011 -20.0406 -20.0406 -20.0303 -20.0303 -18.2156 -18.2156 -17.6527 -17.6527 -17.5802 -17.5802 -17.5677 -17.5677 -17.4546 -17.4546 -17.4058 -17.4058 -17.0670 -17.0670 -16.9306 -16.9306 -16.8816 -16.8816 -4.8239 -4.8239 -4.7978 -4.7978 -4.0479 -4.0479 -4.0086 -4.0086 -3.9073 -3.9073 -3.8690 -3.8690 -1.6708 -1.6708 -0.6077 -0.6077 -0.2463 -0.2463 -0.2077 -0.2077 0.3113 0.3113 0.4906 0.4906 0.6433 0.6433 0.7976 0.7976 0.8723 0.8723 1.3801 1.3801 1.4573 1.4573 1.4689 1.4689 1.6552 1.6552 1.6681 1.6681 1.7810 1.7810 2.0717 2.0717 2.1132 2.1132 2.1571 2.1571 11.6256 11.6256 12.1556 12.1556 12.8615 12.8615 13.3341 13.3341 13.3840 13.3840 13.7064 13.7064 14.1954 14.1973 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 0.0000 0.0000 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 ( 8994 PWs) bands (ev): -45.2012 -45.2012 -20.0710 -20.0710 -20.0084 -20.0084 -18.1940 -18.1940 -17.6719 -17.6719 -17.6454 -17.6454 -17.5491 -17.5491 -17.4565 -17.4565 -17.3269 -17.3269 -17.0634 -17.0634 -16.9359 -16.9359 -16.8955 -16.8955 -4.8966 -4.8966 -4.7655 -4.7655 -4.1415 -4.1415 -3.9867 -3.9867 -3.9554 -3.9554 -3.8700 -3.8700 -1.7405 -1.7405 -0.5133 -0.5133 -0.2914 -0.2914 -0.2148 -0.2148 0.3421 0.3421 0.6114 0.6114 0.6632 0.6632 0.7734 0.7734 0.9582 0.9582 1.4051 1.4051 1.4545 1.4545 1.5271 1.5271 1.6270 1.6270 1.7378 1.7378 1.7911 1.7911 2.0803 2.0803 2.1108 2.1108 2.2233 2.2233 10.9423 10.9423 12.3553 12.3553 12.6981 12.6981 12.9980 12.9980 13.2758 13.2758 13.4896 13.4896 13.9501 13.9502 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 0.0000 0.0000 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 ( 8967 PWs) bands (ev): -45.2012 -45.2012 -20.0834 -20.0834 -20.0048 -20.0048 -18.1883 -18.1883 -17.6891 -17.6891 -17.5814 -17.5814 -17.5680 -17.5680 -17.4591 -17.4591 -17.3500 -17.3500 -17.0542 -17.0542 -16.9440 -16.9440 -16.8864 -16.8864 -4.9300 -4.9300 -4.7702 -4.7702 -4.1669 -4.1669 -4.0652 -4.0652 -3.9599 -3.9599 -3.8847 -3.8847 -1.7902 -1.7902 -0.5056 -0.5056 -0.3149 -0.3149 -0.1903 -0.1903 0.4501 0.4501 0.6152 0.6152 0.6866 0.6866 0.8807 0.8807 0.9251 0.9251 1.4622 1.4622 1.4957 1.4957 1.5459 1.5459 1.6273 1.6273 1.7415 1.7415 1.8313 1.8313 2.1372 2.1372 2.1686 2.1686 2.1962 2.1962 10.5905 10.5905 12.3740 12.3740 12.6969 12.6969 12.7820 12.7820 12.9658 12.9658 13.2468 13.2468 14.2936 14.2936 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 0.0000 0.0000 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 ( 8949 PWs) bands (ev): -45.2011 -45.2011 -20.0441 -20.0441 -20.0208 -20.0208 -18.2058 -18.2058 -17.6886 -17.6886 -17.6399 -17.6399 -17.5765 -17.5765 -17.4292 -17.4292 -17.3286 -17.3286 -17.0564 -17.0564 -16.9404 -16.9404 -16.9018 -16.9018 -4.8262 -4.8262 -4.7713 -4.7713 -4.0594 -4.0594 -3.9727 -3.9727 -3.8774 -3.8774 -3.8431 -3.8431 -1.6537 -1.6537 -0.4940 -0.4940 -0.3188 -0.3188 -0.2356 -0.2356 0.2722 0.2722 0.4259 0.4259 0.6396 0.6396 0.6995 0.6995 0.9114 0.9114 1.4332 1.4332 1.4560 1.4560 1.5164 1.5164 1.6000 1.6000 1.6126 1.6126 1.7326 1.7326 1.9964 1.9964 2.1014 2.1014 2.1762 2.1762 11.7710 11.7710 12.4259 12.4259 12.8387 12.8387 13.1068 13.1068 13.3926 13.3926 13.7766 13.7766 13.9990 13.9990 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 0.0000 0.0000 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 ( 8952 PWs) bands (ev): -45.2011 -45.2011 -20.0406 -20.0406 -20.0303 -20.0303 -18.2156 -18.2156 -17.6527 -17.6527 -17.5802 -17.5802 -17.5677 -17.5677 -17.4546 -17.4546 -17.4058 -17.4058 -17.0670 -17.0670 -16.9306 -16.9306 -16.8816 -16.8816 -4.8239 -4.8239 -4.7978 -4.7978 -4.0479 -4.0479 -4.0086 -4.0086 -3.9073 -3.9073 -3.8690 -3.8690 -1.6708 -1.6708 -0.6077 -0.6077 -0.2463 -0.2463 -0.2077 -0.2077 0.3113 0.3113 0.4906 0.4906 0.6433 0.6433 0.7976 0.7976 0.8723 0.8723 1.3801 1.3801 1.4573 1.4573 1.4689 1.4689 1.6552 1.6552 1.6681 1.6681 1.7810 1.7810 2.0717 2.0717 2.1132 2.1132 2.1571 2.1571 11.6256 11.6256 12.1556 12.1556 12.8615 12.8615 13.3341 13.3341 13.3840 13.3840 13.7064 13.7064 14.1980 14.2091 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 0.0000 0.0000 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 ( 8949 PWs) bands (ev): -45.2011 -45.2011 -20.0441 -20.0441 -20.0208 -20.0208 -18.2058 -18.2058 -17.6886 -17.6886 -17.6399 -17.6399 -17.5765 -17.5765 -17.4292 -17.4292 -17.3286 -17.3286 -17.0564 -17.0564 -16.9404 -16.9404 -16.9018 -16.9018 -4.8262 -4.8262 -4.7713 -4.7713 -4.0594 -4.0594 -3.9727 -3.9727 -3.8774 -3.8774 -3.8431 -3.8431 -1.6537 -1.6537 -0.4940 -0.4940 -0.3188 -0.3188 -0.2356 -0.2356 0.2722 0.2722 0.4259 0.4259 0.6396 0.6396 0.6995 0.6995 0.9114 0.9114 1.4332 1.4332 1.4560 1.4560 1.5164 1.5164 1.6000 1.6000 1.6126 1.6126 1.7326 1.7326 1.9964 1.9964 2.1014 2.1014 2.1762 2.1762 11.7710 11.7710 12.4259 12.4259 12.8387 12.8387 13.1068 13.1068 13.3926 13.3926 13.7766 13.7766 13.9990 13.9991 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 0.0000 0.0000 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 ( 8946 PWs) bands (ev): -45.2011 -45.2011 -20.0441 -20.0441 -20.0170 -20.0170 -18.1989 -18.1989 -17.6857 -17.6857 -17.6535 -17.6535 -17.6437 -17.6437 -17.3502 -17.3502 -17.3246 -17.3246 -17.0618 -17.0618 -16.9387 -16.9387 -16.9170 -16.9170 -4.8261 -4.8261 -4.7585 -4.7585 -4.0726 -4.0726 -3.9478 -3.9478 -3.8509 -3.8509 -3.8256 -3.8256 -1.6434 -1.6434 -0.4562 -0.4562 -0.3137 -0.3137 -0.2495 -0.2495 0.1703 0.1703 0.4999 0.4999 0.6000 0.6000 0.6287 0.6287 0.9526 0.9526 1.3541 1.3541 1.4354 1.4354 1.5330 1.5330 1.5988 1.5988 1.6350 1.6350 1.7328 1.7328 1.9884 1.9884 2.0225 2.0225 2.2193 2.2193 12.0927 12.0927 12.1608 12.1608 12.8874 12.8874 13.0562 13.0562 13.2368 13.2368 14.1143 14.1144 14.1917 14.1917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1212 ev ! total energy = -514.37369573 Ry Harris-Foulkes estimate = -514.37369573 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -230.96180159 Ry hartree contribution = 155.63510244 Ry xc contribution = -114.58303206 Ry ewald contribution = -324.46396452 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2NaAlF6.save init_run : 2.39s CPU 2.52s WALL ( 1 calls) electrons : 56.46s CPU 57.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 1.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.48s CPU 48.99s WALL ( 8 calls) sum_band : 7.17s CPU 7.23s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.74s CPU 0.79s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 323 calls) cegterg : 46.80s CPU 47.22s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.67s WALL ( 152 calls) addusdens : 0.57s CPU 0.58s WALL ( 8 calls) Called by *egterg: h_psi : 30.22s CPU 30.44s WALL ( 817 calls) s_psi : 1.90s CPU 1.94s WALL ( 817 calls) g_psi : 0.06s CPU 0.07s WALL ( 646 calls) cdiaghg : 10.51s CPU 10.67s WALL ( 798 calls) cegterg:over : 1.88s CPU 1.90s WALL ( 646 calls) cegterg:upda : 1.77s CPU 1.82s WALL ( 646 calls) cegterg:last : 0.54s CPU 0.56s WALL ( 152 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 798 calls) cdiaghg:inve : 0.45s CPU 0.45s WALL ( 798 calls) cdiaghg:para : 0.76s CPU 0.83s WALL ( 1596 calls) Called by h_psi: h_psi:vloc : 26.26s CPU 26.58s WALL ( 817 calls) h_psi:vnl : 3.84s CPU 3.76s WALL ( 817 calls) add_vuspsi : 1.95s CPU 1.90s WALL ( 817 calls) General routines calbec : 2.54s CPU 2.51s WALL ( 969 calls) fft : 0.10s CPU 0.10s WALL ( 263 calls) ffts : 0.04s CPU 0.02s WALL ( 68 calls) fftw : 29.34s CPU 29.71s WALL ( 170168 calls) interpolate : 0.06s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 9.52s CPU 9.63s WALL ( 170499 calls) PWSCF : 1m 3.44s CPU 1m 5.97s WALL This run was terminated on: 19:25:26 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=