Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:35 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 79 79 22 2809 2809 406 Max 80 80 23 2813 2813 409 Sum 2869 2869 793 101189 101189 14649 bravais-lattice index = 14 lattice parameter (alat) = 11.3888 a.u. unit-cell volume = 1044.5133 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.388757 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 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 Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 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: 101189 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 716, 88) NL pseudopotentials 1.02 Mb ( 358, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2810) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.85 Mb ( 716, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.50 Mb ( 186, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 73.95289, renormalised to 74.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 57.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 13.6 secs total energy = -580.14534439 Ry Harris-Foulkes estimate = -583.45910907 Ry estimated scf accuracy < 3.93483980 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 4.3 total cpu time spent up to now is 24.4 secs total energy = -577.30819766 Ry Harris-Foulkes estimate = -588.89850947 Ry estimated scf accuracy < 40.90519496 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 2.8 total cpu time spent up to now is 32.5 secs total energy = -582.63177276 Ry Harris-Foulkes estimate = -582.72172604 Ry estimated scf accuracy < 0.39301816 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 2.0 negative rho (up, down): 1.558E-07 0.000E+00 total cpu time spent up to now is 39.1 secs total energy = -582.59628629 Ry Harris-Foulkes estimate = -582.65411560 Ry estimated scf accuracy < 0.13357314 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.1 total cpu time spent up to now is 46.4 secs total energy = -582.62551673 Ry Harris-Foulkes estimate = -582.62987011 Ry estimated scf accuracy < 0.01427041 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 5.3 total cpu time spent up to now is 54.4 secs total energy = -582.62625439 Ry Harris-Foulkes estimate = -582.62818086 Ry estimated scf accuracy < 0.01604331 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 60.6 secs total energy = -582.62712985 Ry Harris-Foulkes estimate = -582.62715447 Ry estimated scf accuracy < 0.00010791 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 4.2 total cpu time spent up to now is 69.2 secs total energy = -582.62716408 Ry Harris-Foulkes estimate = -582.62716389 Ry estimated scf accuracy < 0.00000454 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.1 total cpu time spent up to now is 76.3 secs total energy = -582.62716287 Ry Harris-Foulkes estimate = -582.62716541 Ry estimated scf accuracy < 0.00000705 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 83.5 secs total energy = -582.62716408 Ry Harris-Foulkes estimate = -582.62716411 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.2 total cpu time spent up to now is 90.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12627 PWs) bands (ev): -67.7617 -67.7617 -39.9764 -39.9764 -39.0187 -39.0187 -39.0187 -39.0187 -21.3061 -21.3061 -21.2115 -21.2115 -19.5365 -19.5365 -18.9734 -18.9734 -18.9734 -18.9734 -18.6533 -18.6533 -18.6226 -18.6226 -18.6226 -18.6226 -6.1852 -6.1852 -5.9337 -5.9337 -5.4051 -5.4051 -5.4051 -5.4051 -5.0798 -5.0798 -5.0798 -5.0798 -2.1817 -2.1817 -2.1817 -2.1817 -1.9109 -1.9109 -1.8117 -1.8117 -1.7352 -1.7352 -1.7352 -1.7352 -0.8861 -0.8861 -0.8388 -0.8388 -0.8388 -0.8388 0.2154 0.2154 0.2154 0.2154 0.2448 0.2448 0.4864 0.4864 0.5662 0.5662 0.5662 0.5662 1.0056 1.0056 1.0382 1.0382 1.0382 1.0382 5.5549 5.5549 5.5550 5.5550 5.6027 5.6027 8.6854 8.6854 9.1047 9.1047 9.1047 9.1047 11.0024 11.0025 11.0025 11.0026 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 0.5512 0.5512 0.5510 0.5510 0.0354 0.0354 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 ( 12612 PWs) bands (ev): -67.7613 -67.7613 -39.9764 -39.9764 -39.0187 -39.0187 -39.0186 -39.0186 -21.2913 -21.2913 -21.2158 -21.2158 -19.5504 -19.5504 -18.9759 -18.9759 -18.9759 -18.9759 -18.6534 -18.6534 -18.6242 -18.6242 -18.6204 -18.6204 -6.1354 -6.1354 -5.9355 -5.9355 -5.3579 -5.3579 -5.3192 -5.3192 -5.0908 -5.0908 -5.0662 -5.0662 -2.2000 -2.2000 -2.1986 -2.1986 -1.9000 -1.9000 -1.8329 -1.8329 -1.8065 -1.8065 -1.7747 -1.7747 -0.9343 -0.9343 -0.8422 -0.8422 -0.8175 -0.8175 0.1875 0.1875 0.1999 0.1999 0.2455 0.2455 0.4100 0.4100 0.5168 0.5168 0.5597 0.5597 0.9819 0.9819 1.0136 1.0136 1.0174 1.0174 5.5501 5.5501 5.5647 5.5647 5.6093 5.6093 9.0685 9.0685 9.0687 9.0687 9.0975 9.0975 11.2484 11.2484 11.2520 11.2520 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 0.6373 0.6373 0.3748 0.3748 0.0221 0.0221 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 ( 12632 PWs) bands (ev): -67.7620 -67.7620 -39.9765 -39.9765 -39.0187 -39.0187 -39.0187 -39.0187 -21.2593 -21.2593 -21.2307 -21.2307 -19.5733 -19.5733 -18.9799 -18.9799 -18.9799 -18.9799 -18.6548 -18.6548 -18.6256 -18.6256 -18.6170 -18.6170 -6.0354 -6.0354 -5.9572 -5.9572 -5.2554 -5.2554 -5.1484 -5.1484 -5.1331 -5.1331 -5.0606 -5.0606 -2.2312 -2.2312 -2.2281 -2.2281 -2.0899 -2.0899 -1.8659 -1.8659 -1.8399 -1.8399 -1.7192 -1.7192 -1.0566 -1.0566 -0.8072 -0.8072 -0.7854 -0.7854 0.1450 0.1450 0.1553 0.1553 0.2270 0.2270 0.2699 0.2699 0.5021 0.5021 0.5555 0.5555 0.9383 0.9383 0.9690 0.9690 0.9833 0.9833 5.5419 5.5419 5.5775 5.5775 5.6209 5.6209 9.0064 9.0064 9.0066 9.0066 10.0688 10.0688 11.2098 11.2098 11.8868 11.8876 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 0.7621 0.7621 0.1897 0.1897 0.0095 0.0095 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 ( 12612 PWs) bands (ev): -67.7613 -67.7613 -39.9764 -39.9764 -39.0187 -39.0187 -39.0185 -39.0185 -21.2913 -21.2913 -21.2158 -21.2158 -19.5504 -19.5504 -18.9759 -18.9759 -18.9759 -18.9759 -18.6534 -18.6534 -18.6242 -18.6242 -18.6204 -18.6204 -6.1354 -6.1354 -5.9355 -5.9355 -5.3579 -5.3579 -5.3192 -5.3192 -5.0908 -5.0908 -5.0662 -5.0662 -2.2000 -2.2000 -2.1986 -2.1986 -1.9000 -1.9000 -1.8329 -1.8329 -1.8065 -1.8065 -1.7747 -1.7747 -0.9343 -0.9343 -0.8422 -0.8422 -0.8175 -0.8175 0.1875 0.1875 0.1999 0.1999 0.2455 0.2455 0.4100 0.4100 0.5168 0.5168 0.5597 0.5597 0.9819 0.9819 1.0136 1.0136 1.0174 1.0174 5.5501 5.5501 5.5647 5.5647 5.6093 5.6093 9.0685 9.0685 9.0687 9.0687 9.0975 9.0975 11.2484 11.2484 11.2520 11.2520 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 0.6374 0.6374 0.3747 0.3747 0.0221 0.0221 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 ( 12643 PWs) bands (ev): -67.7622 -67.7622 -39.9765 -39.9765 -39.0188 -39.0188 -39.0187 -39.0187 -21.2873 -21.2873 -21.2163 -21.2163 -19.5552 -19.5552 -18.9810 -18.9810 -18.9725 -18.9725 -18.6534 -18.6534 -18.6247 -18.6247 -18.6198 -18.6198 -6.1214 -6.1214 -5.9341 -5.9341 -5.3483 -5.3483 -5.2862 -5.2862 -5.0913 -5.0913 -5.0600 -5.0600 -2.2340 -2.2340 -2.1800 -2.1800 -1.8984 -1.8984 -1.8299 -1.8299 -1.8213 -1.8213 -1.8061 -1.8061 -0.8923 -0.8923 -0.8637 -0.8637 -0.8496 -0.8496 0.1790 0.1790 0.2097 0.2097 0.2316 0.2316 0.3996 0.3996 0.5070 0.5070 0.5384 0.5384 0.9675 0.9675 0.9951 0.9951 1.0277 1.0277 5.5303 5.5303 5.5765 5.5765 5.6178 5.6178 8.9079 8.9079 9.1258 9.1258 9.2675 9.2675 11.2041 11.2041 11.4020 11.4020 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 0.8828 0.8828 0.2011 0.2011 0.0120 0.0120 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 ( 12628 PWs) bands (ev): -67.7619 -67.7619 -39.9765 -39.9765 -39.0188 -39.0188 -39.0186 -39.0186 -21.2635 -21.2635 -21.2249 -21.2249 -19.5754 -19.5754 -18.9859 -18.9859 -18.9748 -18.9748 -18.6538 -18.6538 -18.6260 -18.6260 -18.6173 -18.6173 -6.0451 -6.0451 -5.9424 -5.9424 -5.2691 -5.2691 -5.1470 -5.1470 -5.1128 -5.1128 -5.0467 -5.0467 -2.2706 -2.2706 -2.1991 -2.1991 -2.0454 -2.0454 -1.8995 -1.8995 -1.8690 -1.8690 -1.7252 -1.7252 -0.9771 -0.9771 -0.8607 -0.8607 -0.8142 -0.8142 0.1403 0.1403 0.1879 0.1879 0.2371 0.2371 0.2822 0.2822 0.4736 0.4736 0.5211 0.5211 0.9275 0.9275 0.9555 0.9555 1.0028 1.0028 5.5242 5.5242 5.5883 5.5883 5.6315 5.6315 8.8121 8.8121 9.0908 9.0908 10.0274 10.0274 11.4878 11.4878 11.5781 11.5781 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 0.9218 0.9218 0.0957 0.0957 0.0044 0.0044 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 ( 12641 PWs) bands (ev): -67.7623 -67.7623 -39.9765 -39.9765 -39.0188 -39.0188 -39.0187 -39.0187 -21.2447 -21.2447 -21.2378 -21.2378 -19.5832 -19.5832 -18.9841 -18.9841 -18.9795 -18.9795 -18.6538 -18.6538 -18.6249 -18.6249 -18.6179 -18.6179 -5.9949 -5.9949 -5.9653 -5.9653 -5.2058 -5.2058 -5.1505 -5.1505 -5.0850 -5.0850 -5.0510 -5.0510 -2.2634 -2.2634 -2.2289 -2.2289 -2.0972 -2.0972 -1.9533 -1.9533 -1.8812 -1.8812 -1.6853 -1.6853 -1.0166 -1.0166 -0.8422 -0.8422 -0.8056 -0.8056 0.1431 0.1431 0.1552 0.1552 0.2428 0.2428 0.2568 0.2568 0.4358 0.4358 0.5255 0.5255 0.9210 0.9210 0.9523 0.9523 0.9707 0.9707 5.5443 5.5443 5.5757 5.5757 5.6259 5.6259 8.8507 8.8507 9.0164 9.0164 10.6595 10.6595 11.1581 11.1581 11.8023 11.8023 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 0.7287 0.7287 0.2103 0.2103 0.0067 0.0067 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 ( 12618 PWs) bands (ev): -67.7616 -67.7616 -39.9764 -39.9764 -39.0187 -39.0187 -39.0186 -39.0186 -21.2718 -21.2718 -21.2225 -21.2225 -19.5675 -19.5675 -18.9802 -18.9802 -18.9778 -18.9778 -18.6534 -18.6534 -18.6252 -18.6252 -18.6187 -18.6187 -6.0718 -6.0718 -5.9409 -5.9409 -5.2922 -5.2922 -5.2075 -5.2075 -5.1069 -5.1069 -5.0531 -5.0531 -2.2286 -2.2286 -2.2187 -2.2187 -1.9766 -1.9766 -1.9075 -1.9075 -1.8329 -1.8329 -1.7518 -1.7518 -0.9628 -0.9628 -0.8791 -0.8791 -0.7885 -0.7885 0.1506 0.1506 0.1982 0.1982 0.2349 0.2349 0.3315 0.3315 0.4667 0.4667 0.5407 0.5407 0.9511 0.9511 0.9821 0.9821 0.9930 0.9930 5.5486 5.5486 5.5729 5.5729 5.6181 5.6181 8.9892 8.9892 8.9996 8.9996 9.7215 9.7215 11.4330 11.4331 11.7793 11.7796 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 0.6612 0.6612 0.2466 0.2466 0.0117 0.0117 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 ( 12632 PWs) bands (ev): -67.7620 -67.7620 -39.9765 -39.9765 -39.0187 -39.0187 -39.0187 -39.0187 -21.2593 -21.2593 -21.2307 -21.2307 -19.5733 -19.5733 -18.9799 -18.9799 -18.9799 -18.9799 -18.6548 -18.6548 -18.6256 -18.6256 -18.6170 -18.6170 -6.0354 -6.0354 -5.9572 -5.9572 -5.2554 -5.2554 -5.1484 -5.1484 -5.1331 -5.1331 -5.0606 -5.0606 -2.2312 -2.2312 -2.2281 -2.2281 -2.0899 -2.0899 -1.8659 -1.8659 -1.8399 -1.8399 -1.7192 -1.7192 -1.0566 -1.0566 -0.8072 -0.8072 -0.7854 -0.7854 0.1450 0.1450 0.1553 0.1553 0.2270 0.2270 0.2699 0.2699 0.5021 0.5021 0.5555 0.5555 0.9383 0.9383 0.9690 0.9690 0.9833 0.9833 5.5419 5.5419 5.5775 5.5775 5.6209 5.6209 9.0064 9.0064 9.0066 9.0066 10.0688 10.0688 11.2098 11.2098 11.8879 11.8899 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 0.7622 0.7622 0.1896 0.1896 0.0095 0.0095 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 ( 12628 PWs) bands (ev): -67.7619 -67.7619 -39.9765 -39.9765 -39.0188 -39.0188 -39.0186 -39.0186 -21.2635 -21.2635 -21.2249 -21.2249 -19.5754 -19.5754 -18.9859 -18.9859 -18.9748 -18.9748 -18.6538 -18.6538 -18.6260 -18.6260 -18.6173 -18.6173 -6.0451 -6.0451 -5.9424 -5.9424 -5.2691 -5.2691 -5.1470 -5.1470 -5.1128 -5.1128 -5.0467 -5.0467 -2.2706 -2.2706 -2.1991 -2.1991 -2.0454 -2.0454 -1.8995 -1.8995 -1.8690 -1.8690 -1.7252 -1.7252 -0.9771 -0.9771 -0.8607 -0.8607 -0.8142 -0.8142 0.1403 0.1403 0.1879 0.1879 0.2371 0.2371 0.2822 0.2822 0.4736 0.4736 0.5211 0.5211 0.9275 0.9275 0.9555 0.9555 1.0028 1.0028 5.5242 5.5242 5.5883 5.5883 5.6315 5.6315 8.8121 8.8121 9.0908 9.0908 10.0274 10.0274 11.4878 11.4879 11.5781 11.5782 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 0.9218 0.9218 0.0957 0.0957 0.0044 0.0044 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 ( 12631 PWs) bands (ev): -67.7621 -67.7621 -39.9765 -39.9765 -39.0187 -39.0187 -39.0187 -39.0187 -21.2558 -21.2558 -21.2241 -21.2241 -19.5866 -19.5866 -18.9931 -18.9931 -18.9710 -18.9710 -18.6546 -18.6546 -18.6282 -18.6282 -18.6141 -18.6141 -6.0192 -6.0192 -5.9354 -5.9354 -5.2507 -5.2507 -5.1095 -5.1095 -5.0611 -5.0611 -5.0288 -5.0288 -2.3222 -2.3222 -2.1794 -2.1794 -2.1323 -2.1323 -1.9236 -1.9236 -1.8960 -1.8960 -1.6847 -1.6847 -0.9140 -0.9140 -0.9121 -0.9121 -0.8653 -0.8653 0.1133 0.1133 0.2046 0.2046 0.2218 0.2218 0.2246 0.2246 0.4746 0.4746 0.5027 0.5027 0.8911 0.8911 0.9186 0.9186 1.0195 1.0195 5.4815 5.4815 5.6146 5.6146 5.6566 5.6566 8.5969 8.5969 9.1489 9.1489 10.3813 10.3813 11.4936 11.4936 11.5654 11.5655 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 0.9963 0.9963 0.0151 0.0151 0.0007 0.0007 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 ( 12632 PWs) bands (ev): -67.7622 -67.7622 -39.9765 -39.9765 -39.0188 -39.0188 -39.0187 -39.0187 -21.2457 -21.2457 -21.2305 -21.2305 -19.5914 -19.5914 -18.9922 -18.9922 -18.9741 -18.9741 -18.6539 -18.6539 -18.6268 -18.6268 -18.6157 -18.6157 -5.9905 -5.9905 -5.9460 -5.9460 -5.2099 -5.2099 -5.1290 -5.1290 -5.0454 -5.0454 -5.0140 -5.0140 -2.3183 -2.3183 -2.1992 -2.1992 -2.1375 -2.1375 -1.9829 -1.9829 -1.9133 -1.9133 -1.6608 -1.6608 -0.9391 -0.9391 -0.8826 -0.8826 -0.8706 -0.8706 0.1208 0.1208 0.1858 0.1858 0.2212 0.2212 0.2450 0.2450 0.4217 0.4217 0.4982 0.4982 0.8890 0.8890 0.9166 0.9166 0.9987 0.9987 5.5006 5.5006 5.6050 5.6050 5.6495 5.6495 8.6230 8.6230 9.1001 9.1001 10.8849 10.8849 11.3469 11.3469 11.6729 11.6729 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 0.9852 0.9852 0.0300 0.0300 0.0012 0.0012 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 ( 12641 PWs) bands (ev): -67.7623 -67.7623 -39.9765 -39.9765 -39.0188 -39.0188 -39.0187 -39.0187 -21.2447 -21.2447 -21.2378 -21.2378 -19.5832 -19.5832 -18.9841 -18.9841 -18.9795 -18.9795 -18.6538 -18.6538 -18.6249 -18.6249 -18.6179 -18.6179 -5.9949 -5.9949 -5.9653 -5.9653 -5.2058 -5.2058 -5.1505 -5.1505 -5.0850 -5.0850 -5.0510 -5.0510 -2.2634 -2.2634 -2.2289 -2.2289 -2.0972 -2.0972 -1.9533 -1.9533 -1.8812 -1.8812 -1.6853 -1.6853 -1.0166 -1.0166 -0.8422 -0.8422 -0.8056 -0.8056 0.1431 0.1431 0.1552 0.1552 0.2428 0.2428 0.2568 0.2568 0.4358 0.4358 0.5255 0.5255 0.9210 0.9210 0.9523 0.9523 0.9707 0.9707 5.5443 5.5443 5.5757 5.5757 5.6259 5.6259 8.8507 8.8507 9.0164 9.0164 10.6595 10.6595 11.1581 11.1581 11.8023 11.8023 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 0.7287 0.7287 0.2103 0.2103 0.0067 0.0067 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 ( 12628 PWs) bands (ev): -67.7619 -67.7619 -39.9765 -39.9765 -39.0188 -39.0188 -39.0186 -39.0186 -21.2635 -21.2635 -21.2249 -21.2249 -19.5754 -19.5754 -18.9859 -18.9859 -18.9748 -18.9748 -18.6538 -18.6538 -18.6260 -18.6260 -18.6173 -18.6173 -6.0451 -6.0451 -5.9424 -5.9424 -5.2691 -5.2691 -5.1470 -5.1470 -5.1128 -5.1128 -5.0467 -5.0467 -2.2706 -2.2706 -2.1991 -2.1991 -2.0454 -2.0454 -1.8995 -1.8995 -1.8690 -1.8690 -1.7252 -1.7252 -0.9771 -0.9771 -0.8607 -0.8607 -0.8142 -0.8142 0.1403 0.1403 0.1879 0.1879 0.2371 0.2371 0.2822 0.2822 0.4736 0.4736 0.5211 0.5211 0.9275 0.9275 0.9555 0.9555 1.0028 1.0028 5.5242 5.5242 5.5883 5.5883 5.6315 5.6315 8.8121 8.8121 9.0908 9.0908 10.0274 10.0274 11.4878 11.4878 11.5781 11.5782 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 0.9218 0.9218 0.0957 0.0957 0.0044 0.0044 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 ( 12618 PWs) bands (ev): -67.7616 -67.7616 -39.9764 -39.9764 -39.0187 -39.0187 -39.0186 -39.0186 -21.2718 -21.2718 -21.2225 -21.2225 -19.5675 -19.5675 -18.9802 -18.9802 -18.9778 -18.9778 -18.6534 -18.6534 -18.6252 -18.6252 -18.6187 -18.6187 -6.0718 -6.0718 -5.9409 -5.9409 -5.2922 -5.2922 -5.2075 -5.2075 -5.1069 -5.1069 -5.0531 -5.0531 -2.2286 -2.2286 -2.2187 -2.2187 -1.9766 -1.9766 -1.9075 -1.9075 -1.8328 -1.8328 -1.7518 -1.7518 -0.9628 -0.9628 -0.8791 -0.8791 -0.7885 -0.7885 0.1506 0.1506 0.1982 0.1982 0.2349 0.2349 0.3315 0.3315 0.4667 0.4667 0.5407 0.5407 0.9511 0.9511 0.9821 0.9821 0.9930 0.9930 5.5486 5.5486 5.5729 5.5729 5.6181 5.6181 8.9892 8.9892 8.9996 8.9996 9.7215 9.7215 11.4330 11.4330 11.7443 11.7799 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 0.6613 0.6613 0.2465 0.2465 0.0117 0.0117 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 ( 12614 PWs) bands (ev): -67.7615 -67.7615 -39.9764 -39.9764 -39.0187 -39.0187 -39.0186 -39.0186 -21.2462 -21.2462 -21.2324 -21.2324 -19.5882 -19.5882 -18.9889 -18.9889 -18.9765 -18.9765 -18.6533 -18.6533 -18.6251 -18.6251 -18.6178 -18.6178 -5.9940 -5.9940 -5.9510 -5.9510 -5.2063 -5.2063 -5.1371 -5.1371 -5.0655 -5.0655 -5.0271 -5.0271 -2.2959 -2.2959 -2.2129 -2.2129 -2.0841 -2.0841 -2.0054 -2.0054 -1.9064 -1.9064 -1.6730 -1.6730 -0.9437 -0.9437 -0.8951 -0.8951 -0.8380 -0.8380 0.1372 0.1372 0.1774 0.1774 0.2167 0.2167 0.2896 0.2896 0.4005 0.4005 0.4964 0.4964 0.8974 0.8974 0.9435 0.9435 0.9801 0.9801 5.5319 5.5319 5.5801 5.5801 5.6447 5.6447 8.7123 8.7123 9.0626 9.0626 10.7644 10.7644 11.5096 11.5096 11.5569 11.5569 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 0.8700 0.8700 0.1617 0.1617 0.0017 0.0017 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 ( 12641 PWs) bands (ev): -67.7623 -67.7623 -39.9765 -39.9765 -39.0188 -39.0188 -39.0187 -39.0187 -21.2447 -21.2447 -21.2378 -21.2378 -19.5832 -19.5832 -18.9841 -18.9841 -18.9795 -18.9795 -18.6538 -18.6538 -18.6249 -18.6249 -18.6179 -18.6179 -5.9949 -5.9949 -5.9653 -5.9653 -5.2058 -5.2058 -5.1505 -5.1505 -5.0850 -5.0850 -5.0510 -5.0510 -2.2634 -2.2634 -2.2289 -2.2289 -2.0972 -2.0972 -1.9533 -1.9533 -1.8812 -1.8812 -1.6853 -1.6853 -1.0166 -1.0166 -0.8422 -0.8422 -0.8056 -0.8056 0.1431 0.1431 0.1552 0.1552 0.2428 0.2428 0.2568 0.2568 0.4358 0.4358 0.5255 0.5255 0.9210 0.9210 0.9523 0.9523 0.9707 0.9707 5.5443 5.5443 5.5757 5.5757 5.6259 5.6259 8.8507 8.8507 9.0164 9.0164 10.6595 10.6595 11.1581 11.1581 11.8023 11.8023 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 0.7287 0.7287 0.2103 0.2103 0.0067 0.0067 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 ( 12614 PWs) bands (ev): -67.7615 -67.7615 -39.9764 -39.9764 -39.0187 -39.0187 -39.0186 -39.0186 -21.2462 -21.2462 -21.2324 -21.2324 -19.5882 -19.5882 -18.9889 -18.9889 -18.9765 -18.9765 -18.6533 -18.6533 -18.6251 -18.6251 -18.6178 -18.6178 -5.9940 -5.9940 -5.9510 -5.9510 -5.2063 -5.2063 -5.1371 -5.1371 -5.0655 -5.0655 -5.0271 -5.0271 -2.2959 -2.2959 -2.2129 -2.2129 -2.0841 -2.0841 -2.0054 -2.0054 -1.9064 -1.9064 -1.6730 -1.6730 -0.9437 -0.9437 -0.8951 -0.8951 -0.8380 -0.8380 0.1372 0.1372 0.1774 0.1774 0.2167 0.2167 0.2896 0.2896 0.4005 0.4005 0.4964 0.4964 0.8974 0.8974 0.9435 0.9435 0.9801 0.9801 5.5319 5.5319 5.5801 5.5801 5.6447 5.6447 8.7123 8.7123 9.0626 9.0626 10.7644 10.7644 11.5096 11.5096 11.5569 11.5569 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 0.8700 0.8700 0.1617 0.1617 0.0017 0.0017 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 ( 12632 PWs) bands (ev): -67.7622 -67.7622 -39.9765 -39.9765 -39.0188 -39.0188 -39.0187 -39.0187 -21.2457 -21.2457 -21.2305 -21.2305 -19.5914 -19.5914 -18.9922 -18.9922 -18.9741 -18.9741 -18.6539 -18.6539 -18.6268 -18.6268 -18.6157 -18.6157 -5.9905 -5.9905 -5.9460 -5.9460 -5.2099 -5.2099 -5.1290 -5.1290 -5.0454 -5.0454 -5.0140 -5.0140 -2.3183 -2.3183 -2.1992 -2.1992 -2.1375 -2.1375 -1.9829 -1.9829 -1.9133 -1.9133 -1.6608 -1.6608 -0.9391 -0.9391 -0.8826 -0.8826 -0.8706 -0.8706 0.1208 0.1208 0.1858 0.1858 0.2212 0.2212 0.2450 0.2450 0.4217 0.4217 0.4982 0.4982 0.8890 0.8890 0.9166 0.9166 0.9987 0.9987 5.5006 5.5006 5.6050 5.6050 5.6495 5.6495 8.6230 8.6230 9.1001 9.1001 10.8849 10.8849 11.3469 11.3469 11.6729 11.6729 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 0.9852 0.9852 0.0300 0.0300 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5577 ev ! total energy = -582.62716409 Ry Harris-Foulkes estimate = -582.62716410 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -452.84326974 Ry hartree contribution = 259.12357139 Ry xc contribution = -116.53503631 Ry ewald contribution = -272.37070160 Ry smearing contrib. (-TS) = -0.00172783 Ry convergence has been achieved in 11 iterations Writing output data file Rb2CrF6.save init_run : 2.86s CPU 3.27s WALL ( 1 calls) electrons : 84.29s CPU 85.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 2.68s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 71.37s CPU 72.26s WALL ( 11 calls) sum_band : 12.08s CPU 12.20s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 0.74s CPU 0.76s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.31s WALL ( 437 calls) cegterg : 68.16s CPU 68.61s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 209 calls) addusdens : 0.45s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 49.53s CPU 49.91s WALL ( 853 calls) s_psi : 2.24s CPU 2.26s WALL ( 853 calls) g_psi : 0.11s CPU 0.12s WALL ( 625 calls) cdiaghg : 9.12s CPU 9.18s WALL ( 834 calls) cegterg:over : 2.84s CPU 2.87s WALL ( 625 calls) cegterg:upda : 2.52s CPU 2.56s WALL ( 625 calls) cegterg:last : 1.02s CPU 0.98s WALL ( 209 calls) cdiaghg:chol : 0.52s CPU 0.54s WALL ( 834 calls) cdiaghg:inve : 0.36s CPU 0.36s WALL ( 834 calls) cdiaghg:para : 0.70s CPU 0.66s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 43.99s CPU 44.42s WALL ( 853 calls) h_psi:vnl : 5.31s CPU 5.26s WALL ( 853 calls) add_vuspsi : 2.57s CPU 2.61s WALL ( 853 calls) General routines calbec : 3.75s CPU 3.67s WALL ( 1062 calls) fft : 0.09s CPU 0.10s WALL ( 224 calls) fftw : 50.10s CPU 50.51s WALL ( 218392 calls) Parallel routines fft_scatter : 15.47s CPU 15.43s WALL ( 218616 calls) PWSCF : 1m31.46s CPU 1m36.59s WALL This run was terminated on: 17:27:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=