Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:52:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 37 10 8972 2023 286 Max 101 38 11 8979 2048 291 Sum 7231 2689 745 646149 146589 20779 bravais-lattice index = 14 lattice parameter (alat) = 10.9699 a.u. unit-cell volume = 1488.0706 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 10.969859 celldm(2)= 1.000000 celldm(3)= 1.301637 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.301637 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.768264 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 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) Be 4.00 9.01220 Be( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2560879), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2560879), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2560879), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2560879), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2560879), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2560879), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2560879), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 646149 G-vectors FFT dimensions: ( 108, 108, 135) Smooth grid: 146589 G-vectors FFT dimensions: ( 64, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 534, 120) NL pseudopotentials 1.04 Mb ( 267, 256) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.07 Mb ( 8974) G-vector shells 0.03 Mb ( 4333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.91 Mb ( 534, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.94 Mb ( 256, 2, 120) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 99.92485, renormalised to 100.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 87.8 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 21.8 secs total energy = -724.69965644 Ry Harris-Foulkes estimate = -725.75398688 Ry estimated scf accuracy < 1.42392774 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.8 total cpu time spent up to now is 35.7 secs total energy = -725.03380627 Ry Harris-Foulkes estimate = -725.68567594 Ry estimated scf accuracy < 1.32558267 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.0 total cpu time spent up to now is 46.0 secs total energy = -725.31772547 Ry Harris-Foulkes estimate = -725.31963718 Ry estimated scf accuracy < 0.01123947 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 7.1 total cpu time spent up to now is 63.0 secs total energy = -725.32222172 Ry Harris-Foulkes estimate = -725.32281463 Ry estimated scf accuracy < 0.00107600 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 3.6 total cpu time spent up to now is 74.5 secs total energy = -725.32237949 Ry Harris-Foulkes estimate = -725.32243426 Ry estimated scf accuracy < 0.00013370 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 85.9 secs total energy = -725.32241775 Ry Harris-Foulkes estimate = -725.32243180 Ry estimated scf accuracy < 0.00004542 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 96.4 secs total energy = -725.32242774 Ry Harris-Foulkes estimate = -725.32242758 Ry estimated scf accuracy < 0.00000145 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 109.1 secs total energy = -725.32242821 Ry Harris-Foulkes estimate = -725.32242821 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-11, avg # of iterations = 2.2 total cpu time spent up to now is 120.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18377 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7843 -21.7843 -21.4764 -21.4764 -21.3686 -21.3686 -19.2620 -19.2620 -19.1364 -19.1364 -18.9137 -18.9137 -18.8874 -18.8874 -18.7047 -18.7047 -18.7047 -18.7047 -18.2568 -18.2568 -18.2122 -18.2122 -18.1563 -18.1563 -18.0783 -18.0783 -18.0581 -18.0581 -6.4832 -6.4832 -6.3555 -6.3555 -6.1536 -6.1536 -5.6348 -5.6348 -5.5987 -5.5987 -5.5889 -5.5889 -5.5269 -5.5269 -5.3425 -5.3425 -5.2802 -5.2802 -2.4209 -2.4209 -2.0676 -2.0676 -1.2908 -1.2908 -1.2826 -1.2826 -1.2012 -1.2012 -1.1975 -1.1975 -1.1570 -1.1570 -1.0982 -1.0982 -0.1349 -0.1349 -0.1157 -0.1157 -0.1090 -0.1090 -0.0937 -0.0937 0.2011 0.2011 0.3671 0.3671 0.4139 0.4139 0.4592 0.4592 0.5522 0.5522 0.5900 0.5900 0.6056 0.6056 0.7430 0.7430 0.8863 0.8863 0.9120 0.9120 1.0734 1.0734 1.1117 1.1117 7.8667 7.8667 10.5198 10.5198 10.5225 10.5225 10.5297 10.5297 11.0161 11.0161 11.3334 11.3334 11.3394 11.3394 11.8823 11.8823 11.8904 11.8904 12.6193 12.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2561 ( 18329 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7832 -21.7832 -21.4773 -21.4773 -21.3686 -21.3686 -19.2596 -19.2596 -19.1433 -19.1433 -18.9135 -18.9135 -18.8872 -18.8872 -18.7050 -18.7050 -18.7049 -18.7049 -18.2710 -18.2710 -18.1904 -18.1904 -18.1553 -18.1553 -18.0811 -18.0811 -18.0580 -18.0580 -6.5265 -6.5265 -6.3149 -6.3149 -6.1573 -6.1573 -5.7287 -5.7287 -5.6670 -5.6670 -5.5099 -5.5099 -5.4406 -5.4406 -5.3529 -5.3529 -5.2850 -5.2850 -2.4251 -2.4251 -2.1316 -2.1316 -1.3228 -1.3228 -1.3117 -1.3117 -1.1582 -1.1582 -1.1580 -1.1580 -0.9858 -0.9858 -0.9348 -0.9348 -0.1565 -0.1565 -0.1560 -0.1560 -0.0841 -0.0841 -0.0348 -0.0348 0.1191 0.1191 0.2623 0.2623 0.4128 0.4128 0.4575 0.4575 0.5079 0.5079 0.5535 0.5535 0.6054 0.6054 0.7430 0.7430 0.8163 0.8163 0.8481 0.8481 1.1031 1.1031 1.1378 1.1378 8.3580 8.3580 9.6336 9.6336 10.8269 10.8269 10.8355 10.8355 10.9587 10.9587 11.1150 11.1150 11.1197 11.1197 11.6639 11.6639 11.6827 11.6827 12.4821 12.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 18325 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7829 -21.7829 -21.4637 -21.4637 -21.3727 -21.3727 -19.2420 -19.2420 -19.1723 -19.1723 -18.9064 -18.9064 -18.8615 -18.8615 -18.7514 -18.7514 -18.7032 -18.7032 -18.2478 -18.2478 -18.2093 -18.2093 -18.1603 -18.1603 -18.0772 -18.0772 -18.0628 -18.0628 -6.4840 -6.4840 -6.3157 -6.3157 -6.1434 -6.1434 -5.6417 -5.6417 -5.6131 -5.6131 -5.5119 -5.5119 -5.4657 -5.4657 -5.3079 -5.3079 -5.2747 -5.2747 -2.3230 -2.3230 -2.0305 -2.0305 -1.4059 -1.4059 -1.3072 -1.3072 -1.2222 -1.2222 -1.1889 -1.1889 -1.1630 -1.1630 -1.0873 -1.0873 -0.2411 -0.2411 -0.1612 -0.1612 -0.1201 -0.1201 -0.0973 -0.0973 0.2681 0.2681 0.3040 0.3040 0.3655 0.3655 0.3818 0.3818 0.4646 0.4646 0.5275 0.5275 0.5749 0.5749 0.6815 0.6815 0.8752 0.8752 0.8950 0.8950 1.0642 1.0642 1.1169 1.1169 8.2888 8.2888 10.6217 10.6217 10.6718 10.6718 10.7126 10.7126 11.1535 11.1535 11.4997 11.4997 11.5853 11.5853 11.6126 11.6126 12.1126 12.1127 12.1301 12.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2561 ( 18315 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7822 -21.7822 -21.4640 -21.4640 -21.3728 -21.3728 -19.2410 -19.2410 -19.1769 -19.1769 -18.9064 -18.9064 -18.8633 -18.8633 -18.7511 -18.7511 -18.7035 -18.7035 -18.2522 -18.2522 -18.2008 -18.2008 -18.1589 -18.1589 -18.0771 -18.0771 -18.0621 -18.0621 -6.5087 -6.5087 -6.2916 -6.2916 -6.1479 -6.1479 -5.6986 -5.6986 -5.6275 -5.6275 -5.4966 -5.4966 -5.4309 -5.4309 -5.3049 -5.3049 -5.2760 -5.2760 -2.3332 -2.3332 -2.0851 -2.0851 -1.4166 -1.4166 -1.2999 -1.2999 -1.2008 -1.2008 -1.1896 -1.1896 -0.9856 -0.9856 -0.9296 -0.9296 -0.2352 -0.2352 -0.1486 -0.1486 -0.1393 -0.1393 -0.0699 -0.0699 0.1434 0.1434 0.2128 0.2128 0.3513 0.3513 0.4148 0.4148 0.4275 0.4275 0.4889 0.4889 0.5700 0.5700 0.6819 0.6819 0.8130 0.8130 0.8807 0.8807 1.0831 1.0831 1.1151 1.1151 8.7213 8.7213 9.9077 9.9077 10.7876 10.7876 10.8604 10.8604 11.1106 11.1106 11.2513 11.2513 11.3373 11.3373 11.6207 11.6207 12.0838 12.0838 12.2381 12.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 18360 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7807 -21.7807 -21.4363 -21.4363 -21.3860 -21.3860 -19.2406 -19.2406 -19.1748 -19.1748 -18.9114 -18.9114 -18.8676 -18.8676 -18.7759 -18.7759 -18.7009 -18.7009 -18.2644 -18.2644 -18.1871 -18.1871 -18.1698 -18.1698 -18.0800 -18.0800 -18.0598 -18.0598 -6.4847 -6.4847 -6.2423 -6.2423 -6.1395 -6.1395 -5.6433 -5.6433 -5.6136 -5.6136 -5.4302 -5.4302 -5.3459 -5.3459 -5.2736 -5.2736 -5.2349 -5.2349 -2.1169 -2.1169 -1.9956 -1.9956 -1.5815 -1.5815 -1.3404 -1.3404 -1.2798 -1.2798 -1.1793 -1.1793 -1.1628 -1.1628 -1.0831 -1.0831 -0.4083 -0.4083 -0.2520 -0.2520 -0.1352 -0.1352 -0.0941 -0.0941 0.0224 0.0224 0.2509 0.2509 0.3411 0.3411 0.3658 0.3658 0.4062 0.4062 0.4493 0.4493 0.5553 0.5553 0.5824 0.5824 0.8485 0.8485 0.8540 0.8540 1.0671 1.0671 1.1382 1.1382 9.3046 9.3046 10.4625 10.4625 10.7481 10.7481 11.0463 11.0463 11.0984 11.0984 11.3432 11.3432 11.6891 11.6891 11.8658 11.8658 12.4810 12.4810 12.5326 12.5326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2561 ( 18306 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7806 -21.7806 -21.4357 -21.4357 -21.3862 -21.3862 -19.2425 -19.2425 -19.1778 -19.1778 -18.9111 -18.9111 -18.8664 -18.8664 -18.7782 -18.7782 -18.7012 -18.7012 -18.2578 -18.2578 -18.1967 -18.1967 -18.1635 -18.1635 -18.0768 -18.0768 -18.0596 -18.0596 -6.4866 -6.4866 -6.2386 -6.2386 -6.1443 -6.1443 -5.6474 -5.6474 -5.6022 -5.6022 -5.4692 -5.4692 -5.3487 -5.3487 -5.2764 -5.2764 -5.2301 -5.2301 -2.1363 -2.1363 -2.0323 -2.0323 -1.5649 -1.5649 -1.3100 -1.3100 -1.2916 -1.2916 -1.2117 -1.2117 -0.9847 -0.9847 -0.9223 -0.9223 -0.3786 -0.3786 -0.2752 -0.2752 -0.1355 -0.1355 -0.0861 -0.0861 0.0257 0.0257 0.1641 0.1641 0.2717 0.2717 0.3208 0.3208 0.3709 0.3709 0.4227 0.4227 0.5299 0.5299 0.5845 0.5845 0.8594 0.8594 0.8967 0.8967 1.0466 1.0466 1.0923 1.0923 9.5722 9.5722 10.4600 10.4600 10.5738 10.5738 10.9461 10.9461 10.9542 10.9542 11.3394 11.3394 11.8179 11.8179 12.1612 12.1612 12.2711 12.2711 12.6340 12.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18330 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7812 -21.7812 -21.4426 -21.4426 -21.3824 -21.3824 -19.2167 -19.2167 -19.2075 -19.2075 -18.8986 -18.8986 -18.8289 -18.8289 -18.8066 -18.8066 -18.7105 -18.7105 -18.2505 -18.2505 -18.1989 -18.1989 -18.1662 -18.1662 -18.0772 -18.0772 -18.0635 -18.0635 -6.4844 -6.4844 -6.2567 -6.2567 -6.1388 -6.1388 -5.6386 -5.6386 -5.6155 -5.6155 -5.4464 -5.4464 -5.3699 -5.3699 -5.2826 -5.2826 -5.2450 -5.2450 -2.1668 -2.1668 -1.9833 -1.9833 -1.5695 -1.5695 -1.3277 -1.3277 -1.2451 -1.2451 -1.2159 -1.2159 -1.1532 -1.1532 -1.0804 -1.0804 -0.3470 -0.3470 -0.2647 -0.2647 -0.1516 -0.1516 -0.0792 -0.0792 0.1422 0.1422 0.2519 0.2519 0.3088 0.3088 0.3589 0.3589 0.4266 0.4266 0.4815 0.4815 0.5284 0.5284 0.5969 0.5969 0.8123 0.8123 0.9186 0.9186 1.0424 1.0424 1.1433 1.1433 9.0041 9.0041 10.7097 10.7097 10.7834 10.7834 10.9644 10.9644 11.1880 11.1880 11.3234 11.3234 11.4082 11.4082 12.0459 12.0459 12.2807 12.2807 12.4529 12.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2561 ( 18335 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7809 -21.7809 -21.4423 -21.4423 -21.3824 -21.3824 -19.2182 -19.2182 -19.2103 -19.2103 -18.8976 -18.8976 -18.8316 -18.8316 -18.8059 -18.8059 -18.7112 -18.7112 -18.2470 -18.2470 -18.2008 -18.2008 -18.1630 -18.1630 -18.0755 -18.0755 -18.0632 -18.0632 -6.4911 -6.4911 -6.2481 -6.2481 -6.1440 -6.1440 -5.6620 -5.6620 -5.6015 -5.6015 -5.4541 -5.4541 -5.3838 -5.3838 -5.2841 -5.2841 -5.2427 -5.2427 -2.1853 -2.1853 -2.0243 -2.0243 -1.5505 -1.5505 -1.3091 -1.3091 -1.2789 -1.2789 -1.2009 -1.2009 -0.9737 -0.9737 -0.9320 -0.9320 -0.3223 -0.3223 -0.2684 -0.2684 -0.1415 -0.1415 -0.1015 -0.1015 0.1182 0.1182 0.1584 0.1584 0.2964 0.2964 0.3255 0.3255 0.3652 0.3652 0.4269 0.4269 0.5398 0.5398 0.5963 0.5963 0.8341 0.8341 0.9198 0.9198 1.0214 1.0214 1.1135 1.1135 9.3372 9.3372 10.3374 10.3374 10.8147 10.8147 10.9032 10.9032 11.0629 11.0629 11.3518 11.3518 11.6381 11.6381 11.7379 11.7379 12.1352 12.1352 12.4019 12.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 18310 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7801 -21.7801 -21.4208 -21.4208 -21.3970 -21.3970 -19.2329 -19.2329 -19.1932 -19.1932 -18.8918 -18.8918 -18.8508 -18.8508 -18.7788 -18.7788 -18.7406 -18.7406 -18.2533 -18.2533 -18.1933 -18.1933 -18.1704 -18.1704 -18.0772 -18.0772 -18.0619 -18.0619 -6.4843 -6.4843 -6.2059 -6.2059 -6.1513 -6.1513 -5.6355 -5.6355 -5.6118 -5.6118 -5.4120 -5.4120 -5.3130 -5.3130 -5.2621 -5.2621 -5.2230 -5.2230 -1.9976 -1.9976 -1.9960 -1.9960 -1.6850 -1.6850 -1.3241 -1.3241 -1.3002 -1.3002 -1.2282 -1.2282 -1.1293 -1.1293 -1.0856 -1.0856 -0.4009 -0.4009 -0.3104 -0.3104 -0.2598 -0.2598 -0.0625 -0.0625 0.0581 0.0581 0.2505 0.2505 0.2985 0.2985 0.3699 0.3699 0.3936 0.3936 0.4291 0.4291 0.5206 0.5206 0.5338 0.5338 0.7656 0.7656 0.9375 0.9375 1.0334 1.0334 1.1613 1.1613 9.9237 9.9237 10.1970 10.1970 10.6799 10.6799 11.0678 11.0678 11.1405 11.1405 11.3942 11.3942 11.6531 11.6531 12.2764 12.2764 12.4844 12.4844 12.6108 12.6108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2561 ( 18320 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7802 -21.7802 -21.4203 -21.4203 -21.3969 -21.3969 -19.2350 -19.2350 -19.1964 -19.1964 -18.8886 -18.8886 -18.8511 -18.8511 -18.7823 -18.7823 -18.7409 -18.7409 -18.2505 -18.2505 -18.1944 -18.1944 -18.1667 -18.1667 -18.0759 -18.0759 -18.0617 -18.0617 -6.4825 -6.4825 -6.2055 -6.2055 -6.1555 -6.1555 -5.6353 -5.6353 -5.5991 -5.5991 -5.4328 -5.4328 -5.3284 -5.3284 -5.2719 -5.2719 -5.2279 -5.2279 -2.0285 -2.0285 -2.0216 -2.0216 -1.6569 -1.6569 -1.3360 -1.3360 -1.2933 -1.2933 -1.2290 -1.2290 -0.9605 -0.9605 -0.9365 -0.9365 -0.3789 -0.3789 -0.3232 -0.3232 -0.2222 -0.2222 -0.1207 -0.1207 0.1029 0.1029 0.1921 0.1921 0.2614 0.2614 0.2985 0.2985 0.3247 0.3247 0.3703 0.3703 0.5141 0.5141 0.5337 0.5337 0.8453 0.8453 0.9416 0.9416 1.0036 1.0036 1.1035 1.1035 10.0817 10.0817 10.3905 10.3905 10.7755 10.7755 10.8909 10.8909 11.1467 11.1467 11.2058 11.2058 11.6621 11.6621 12.0456 12.0456 12.0995 12.0995 12.3339 12.3339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2561 ( 18315 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7822 -21.7822 -21.4641 -21.4641 -21.3727 -21.3727 -19.2407 -19.2407 -19.1775 -19.1775 -18.9063 -18.9063 -18.8624 -18.8624 -18.7518 -18.7518 -18.7035 -18.7035 -18.2551 -18.2551 -18.1964 -18.1964 -18.1594 -18.1594 -18.0782 -18.0782 -18.0620 -18.0620 -6.5095 -6.5095 -6.2907 -6.2907 -6.1480 -6.1480 -5.7035 -5.7035 -5.6242 -5.6242 -5.4835 -5.4835 -5.4371 -5.4371 -5.3088 -5.3088 -5.2775 -5.2775 -2.3335 -2.3335 -2.0846 -2.0846 -1.3973 -1.3973 -1.3291 -1.3291 -1.2230 -1.2230 -1.1576 -1.1576 -0.9797 -0.9797 -0.9345 -0.9345 -0.2335 -0.2335 -0.1584 -0.1584 -0.1387 -0.1387 -0.0551 -0.0551 0.1287 0.1287 0.2099 0.2099 0.3669 0.3669 0.4025 0.4025 0.4139 0.4139 0.4921 0.4921 0.5908 0.5908 0.6805 0.6805 0.8177 0.8177 0.8831 0.8831 1.0553 1.0553 1.1333 1.1333 8.7217 8.7217 9.9144 9.9144 10.7701 10.7701 10.9409 10.9409 11.1288 11.1288 11.2091 11.2091 11.4341 11.4341 11.4989 11.4989 11.8417 11.8417 12.4782 12.4782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2561 ( 18306 PWs) bands (ev): -94.5831 -94.5831 -94.5831 -94.5831 -46.3373 -46.3373 -21.7806 -21.7806 -21.4358 -21.4358 -21.3860 -21.3860 -19.2418 -19.2418 -19.1789 -19.1789 -18.9110 -18.9110 -18.8646 -18.8646 -18.7797 -18.7797 -18.7012 -18.7012 -18.2618 -18.2618 -18.1894 -18.1894 -18.1655 -18.1655 -18.0782 -18.0782 -18.0595 -18.0595 -6.4878 -6.4878 -6.2372 -6.2372 -6.1446 -6.1446 -5.6569 -5.6569 -5.5973 -5.5973 -5.4513 -5.4513 -5.3529 -5.3529 -5.2773 -5.2773 -5.2387 -5.2387 -2.1384 -2.1384 -2.0298 -2.0298 -1.5563 -1.5563 -1.3298 -1.3298 -1.3059 -1.3059 -1.1870 -1.1870 -0.9615 -0.9615 -0.9410 -0.9410 -0.3884 -0.3884 -0.2672 -0.2672 -0.1437 -0.1437 -0.0740 -0.0740 0.0163 0.0163 0.1490 0.1490 0.2944 0.2944 0.3146 0.3146 0.3577 0.3577 0.4230 0.4230 0.5529 0.5529 0.5816 0.5816 0.8546 0.8546 0.9309 0.9309 0.9900 0.9900 1.1154 1.1154 9.5882 9.5882 10.3401 10.3401 10.8276 10.8276 10.9346 10.9346 11.0273 11.0273 11.1852 11.1852 11.6659 11.6659 12.1395 12.1395 12.2559 12.2560 12.3097 12.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9572 ev ! total energy = -725.32242823 Ry Harris-Foulkes estimate = -725.32242823 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -416.31424364 Ry hartree contribution = 249.32664562 Ry xc contribution = -162.02337844 Ry ewald contribution = -396.31145177 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb3NaBe2F8.save init_run : 4.88s CPU 5.08s WALL ( 1 calls) electrons : 110.76s CPU 113.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 3.78s WALL ( 1 calls) potinit : 0.18s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 94.39s CPU 95.11s WALL ( 9 calls) sum_band : 14.23s CPU 15.10s WALL ( 9 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.20s CPU 0.21s WALL ( 10 calls) newd : 1.74s CPU 2.57s WALL ( 10 calls) mix_rho : 0.14s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 228 calls) cegterg : 92.84s CPU 93.47s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.58s WALL ( 108 calls) addusdens : 1.49s CPU 2.26s WALL ( 9 calls) Called by *egterg: h_psi : 60.84s CPU 61.46s WALL ( 540 calls) s_psi : 5.77s CPU 5.77s WALL ( 540 calls) g_psi : 0.08s CPU 0.08s WALL ( 420 calls) cdiaghg : 19.18s CPU 19.21s WALL ( 528 calls) cegterg:over : 3.74s CPU 3.71s WALL ( 420 calls) cegterg:upda : 2.90s CPU 2.92s WALL ( 420 calls) cegterg:last : 1.07s CPU 1.05s WALL ( 108 calls) cdiaghg:chol : 0.82s CPU 0.79s WALL ( 528 calls) cdiaghg:inve : 0.57s CPU 0.61s WALL ( 528 calls) cdiaghg:para : 1.29s CPU 1.33s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 55.24s CPU 55.85s WALL ( 540 calls) h_psi:vnl : 5.49s CPU 5.51s WALL ( 540 calls) add_vuspsi : 2.48s CPU 2.53s WALL ( 540 calls) General routines calbec : 4.08s CPU 4.02s WALL ( 648 calls) fft : 0.62s CPU 0.61s WALL ( 294 calls) ffts : 0.04s CPU 0.06s WALL ( 76 calls) fftw : 62.18s CPU 62.78s WALL ( 171156 calls) interpolate : 0.22s CPU 0.22s WALL ( 76 calls) Parallel routines fft_scatter : 38.58s CPU 38.95s WALL ( 171526 calls) PWSCF : 2m 3.89s CPU 2m 8.70s WALL This run was terminated on: 22:54:37 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=