Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24:45 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 126 74 20 5641 2523 369 Max 127 75 21 5645 2549 374 Sum 4543 2677 745 203137 91305 13371 bravais-lattice index = 14 lattice parameter (alat) = 12.0302 a.u. unit-cell volume = 1231.1140 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 457.0000 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)= 12.030151 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 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) Bi 15.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 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: 203137 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 91305 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 642, 100) NL pseudopotentials 0.98 Mb ( 321, 200) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5644) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.92 Mb ( 642, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.61 Mb ( 200, 2, 100) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 83.94716, renormalised to 84.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 78.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 16.2 secs total energy = -662.94322943 Ry Harris-Foulkes estimate = -664.10397491 Ry estimated scf accuracy < 1.50111699 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.2 secs total energy = -663.21611117 Ry Harris-Foulkes estimate = -664.21519396 Ry estimated scf accuracy < 2.16224486 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 2.2 total cpu time spent up to now is 34.7 secs total energy = -663.66643916 Ry Harris-Foulkes estimate = -663.67060400 Ry estimated scf accuracy < 0.01306153 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 7.9 total cpu time spent up to now is 48.7 secs total energy = -663.67069428 Ry Harris-Foulkes estimate = -663.67086529 Ry estimated scf accuracy < 0.00038174 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.54E-07, avg # of iterations = 5.9 total cpu time spent up to now is 59.0 secs total energy = -663.67077255 Ry Harris-Foulkes estimate = -663.67076724 Ry estimated scf accuracy < 0.00001390 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.2 total cpu time spent up to now is 68.8 secs total energy = -663.67077601 Ry Harris-Foulkes estimate = -663.67077617 Ry estimated scf accuracy < 0.00000128 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.3 total cpu time spent up to now is 77.4 secs total energy = -663.67077628 Ry Harris-Foulkes estimate = -663.67077629 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11527 PWs) bands (ev): -44.9921 -44.9921 -21.0447 -21.0447 -21.0118 -21.0118 -19.0323 -19.0323 -19.0323 -19.0323 -17.9131 -17.9131 -17.6808 -17.6808 -17.6307 -17.6307 -17.6307 -17.6307 -17.4329 -17.4329 -17.4329 -17.4329 -16.9191 -16.9191 -16.7590 -16.7590 -16.7590 -16.7590 -15.6586 -15.6586 -15.1434 -15.1434 -15.1434 -15.1434 -5.8300 -5.8300 -5.7160 -5.7160 -5.1446 -5.1446 -4.9919 -4.9919 -4.9919 -4.9919 -4.8485 -4.8485 -4.8485 -4.8485 -0.8951 -0.8951 -0.4008 -0.4008 -0.4008 -0.4008 0.8521 0.8521 0.8609 0.8609 0.8609 0.8609 1.2868 1.2868 1.2868 1.2868 1.3106 1.3106 1.3106 1.3106 1.3392 1.3392 1.3674 1.3674 1.4471 1.4471 1.4471 1.4471 1.6995 1.6995 1.7312 1.7312 1.7312 1.7312 3.6886 3.6886 8.5300 8.5300 9.3489 9.3489 9.9462 9.9462 9.9462 9.9462 11.0169 11.0169 11.0169 11.0169 13.0965 13.0966 13.3105 13.3106 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 0.0000 0.0000 0.0000 0.0000 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 ( 11395 PWs) bands (ev): -44.9920 -44.9920 -21.0404 -21.0404 -21.0139 -21.0139 -19.0355 -19.0355 -19.0354 -19.0354 -17.9294 -17.9294 -17.6523 -17.6523 -17.6089 -17.6089 -17.6050 -17.6050 -17.4483 -17.4483 -17.4448 -17.4448 -16.9322 -16.9322 -16.7731 -16.7731 -16.7727 -16.7727 -15.6583 -15.6583 -15.1402 -15.1402 -15.1400 -15.1400 -5.8074 -5.8074 -5.7151 -5.7151 -5.1191 -5.1191 -4.9696 -4.9696 -4.9542 -4.9542 -4.8528 -4.8528 -4.8264 -4.8264 -0.9042 -0.9042 -0.4425 -0.4425 -0.3512 -0.3512 0.8021 0.8021 0.8753 0.8753 0.8783 0.8783 1.2042 1.2042 1.2208 1.2208 1.2353 1.2353 1.2554 1.2554 1.2737 1.2737 1.3531 1.3531 1.4085 1.4085 1.4473 1.4473 1.6467 1.6467 1.6772 1.6772 1.6916 1.6916 3.9158 3.9158 8.5552 8.5552 9.4790 9.4790 10.1709 10.1709 10.3634 10.3634 11.2497 11.2497 11.2542 11.2542 12.8251 12.8251 13.1609 13.1609 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 0.0000 0.0000 0.0000 0.0000 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 ( 11429 PWs) bands (ev): -44.9920 -44.9920 -21.0304 -21.0304 -21.0203 -21.0203 -19.0409 -19.0409 -19.0407 -19.0407 -17.9523 -17.9523 -17.5985 -17.5985 -17.5615 -17.5615 -17.5447 -17.5447 -17.4953 -17.4953 -17.4826 -17.4826 -16.9542 -16.9542 -16.7967 -16.7967 -16.7960 -16.7960 -15.6581 -15.6581 -15.1353 -15.1353 -15.1350 -15.1350 -5.7598 -5.7598 -5.7244 -5.7244 -5.0821 -5.0821 -4.9192 -4.9192 -4.8739 -4.8739 -4.8719 -4.8719 -4.8033 -4.8033 -0.9606 -0.9606 -0.4571 -0.4571 -0.2588 -0.2588 0.7292 0.7292 0.9203 0.9203 0.9211 0.9211 0.9437 0.9437 1.1094 1.1094 1.1100 1.1100 1.1418 1.1418 1.1592 1.1592 1.3870 1.3870 1.4235 1.4235 1.4253 1.4253 1.5828 1.5828 1.6155 1.6155 1.6180 1.6180 4.2465 4.2465 8.5983 8.5983 9.8115 9.8115 10.5844 10.5844 10.9864 10.9864 11.8385 11.8385 11.8543 11.8543 12.4492 12.4492 12.8636 12.8637 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 0.0000 0.0000 0.0000 0.0000 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 ( 11395 PWs) bands (ev): -44.9920 -44.9920 -21.0404 -21.0404 -21.0139 -21.0139 -19.0355 -19.0355 -19.0354 -19.0354 -17.9294 -17.9294 -17.6523 -17.6523 -17.6089 -17.6089 -17.6050 -17.6050 -17.4483 -17.4483 -17.4448 -17.4448 -16.9322 -16.9322 -16.7731 -16.7731 -16.7727 -16.7727 -15.6583 -15.6583 -15.1402 -15.1402 -15.1400 -15.1400 -5.8074 -5.8074 -5.7151 -5.7151 -5.1191 -5.1191 -4.9696 -4.9696 -4.9542 -4.9542 -4.8528 -4.8528 -4.8264 -4.8264 -0.9042 -0.9042 -0.4425 -0.4425 -0.3512 -0.3512 0.8021 0.8021 0.8753 0.8753 0.8783 0.8783 1.2042 1.2042 1.2208 1.2208 1.2353 1.2353 1.2554 1.2554 1.2737 1.2737 1.3531 1.3531 1.4085 1.4085 1.4473 1.4473 1.6467 1.6467 1.6772 1.6772 1.6916 1.6916 3.9158 3.9158 8.5552 8.5552 9.4790 9.4790 10.1709 10.1709 10.3634 10.3634 11.2497 11.2497 11.2542 11.2542 12.8251 12.8251 13.1609 13.1609 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 0.0000 0.0000 0.0000 0.0000 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 ( 11386 PWs) bands (ev): -44.9920 -44.9920 -21.0394 -21.0394 -21.0142 -21.0142 -19.0393 -19.0393 -19.0319 -19.0319 -17.9234 -17.9234 -17.6693 -17.6693 -17.6321 -17.6321 -17.5620 -17.5620 -17.4741 -17.4741 -17.4323 -17.4323 -16.9320 -16.9320 -16.7823 -16.7823 -16.7588 -16.7588 -15.6583 -15.6583 -15.1430 -15.1430 -15.1406 -15.1406 -5.8017 -5.8017 -5.7136 -5.7136 -5.1131 -5.1131 -4.9744 -4.9744 -4.9341 -4.9341 -4.8368 -4.8368 -4.8309 -4.8309 -0.8898 -0.8898 -0.4031 -0.4031 -0.3921 -0.3921 0.7501 0.7501 0.8999 0.8999 0.9007 0.9007 1.1122 1.1122 1.2405 1.2405 1.2720 1.2720 1.2811 1.2811 1.2852 1.2852 1.3095 1.3095 1.3674 1.3674 1.4100 1.4100 1.6016 1.6016 1.6265 1.6265 1.7191 1.7191 3.9752 3.9752 8.5950 8.5950 9.5105 9.5105 10.2117 10.2117 10.5645 10.5645 11.2668 11.2668 11.3373 11.3373 12.7718 12.7719 12.8603 12.8603 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 0.0000 0.0000 0.0000 0.0000 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 ( 11420 PWs) bands (ev): -44.9920 -44.9920 -21.0323 -21.0323 -21.0182 -21.0182 -19.0423 -19.0423 -19.0352 -19.0352 -17.9301 -17.9301 -17.6412 -17.6412 -17.6103 -17.6103 -17.5420 -17.5420 -17.5050 -17.5050 -17.4454 -17.4454 -16.9381 -16.9381 -16.7891 -16.7891 -16.7729 -16.7729 -15.6581 -15.6581 -15.1437 -15.1437 -15.1399 -15.1399 -5.7666 -5.7666 -5.7161 -5.7161 -5.0860 -5.0860 -4.9364 -4.9364 -4.8723 -4.8723 -4.8433 -4.8433 -4.8047 -4.8047 -0.9003 -0.9003 -0.4428 -0.4428 -0.3031 -0.3031 0.6756 0.6756 0.8944 0.8944 0.9526 0.9526 1.0118 1.0118 1.0204 1.0204 1.1550 1.1550 1.2146 1.2146 1.2432 1.2432 1.3432 1.3432 1.3625 1.3625 1.3817 1.3817 1.5176 1.5176 1.5462 1.5462 1.6750 1.6750 4.2383 4.2383 8.6976 8.6976 9.7886 9.7886 10.4865 10.4865 11.2459 11.2459 11.6604 11.6604 11.7153 11.7153 12.2802 12.2802 12.7217 12.7218 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 0.0000 0.0000 0.0000 0.0000 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 ( 11376 PWs) bands (ev): -44.9920 -44.9920 -21.0257 -21.0257 -21.0236 -21.0236 -19.0407 -19.0407 -19.0403 -19.0403 -17.9380 -17.9380 -17.6271 -17.6271 -17.5711 -17.5711 -17.5527 -17.5527 -17.4871 -17.4871 -17.4801 -17.4801 -16.9454 -16.9454 -16.7963 -16.7963 -16.7811 -16.7811 -15.6580 -15.6580 -15.1452 -15.1452 -15.1350 -15.1350 -5.7385 -5.7385 -5.7312 -5.7312 -5.0763 -5.0763 -4.8947 -4.8947 -4.8717 -4.8717 -4.8380 -4.8380 -4.8041 -4.8041 -0.9228 -0.9228 -0.4465 -0.4465 -0.2692 -0.2692 0.7133 0.7133 0.7777 0.7777 0.9519 0.9519 0.9768 0.9768 1.0578 1.0578 1.0984 1.0984 1.1719 1.1719 1.1873 1.1873 1.3131 1.3131 1.3667 1.3667 1.4113 1.4113 1.5105 1.5105 1.5637 1.5637 1.6095 1.6095 4.3403 4.3403 8.7402 8.7402 9.9430 9.9430 10.5313 10.5313 11.5227 11.5227 11.8142 11.8142 12.2259 12.2259 12.2865 12.2865 12.5220 12.5220 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 0.0000 0.0000 0.0000 0.0000 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 ( 11406 PWs) bands (ev): -44.9920 -44.9920 -21.0346 -21.0346 -21.0170 -21.0170 -19.0409 -19.0409 -19.0361 -19.0361 -17.9366 -17.9366 -17.6540 -17.6540 -17.5802 -17.5802 -17.5504 -17.5504 -17.4902 -17.4902 -17.4532 -17.4532 -16.9435 -16.9435 -16.7964 -16.7964 -16.7700 -16.7700 -15.6581 -15.6581 -15.1431 -15.1431 -15.1352 -15.1352 -5.7781 -5.7781 -5.7164 -5.7164 -5.0943 -5.0943 -4.9372 -4.9372 -4.9032 -4.9032 -4.8539 -4.8539 -4.8085 -4.8085 -0.9118 -0.9118 -0.4602 -0.4602 -0.3058 -0.3058 0.7385 0.7385 0.8924 0.8924 0.8996 0.8996 1.0477 1.0477 1.0937 1.0937 1.1845 1.1845 1.2220 1.2220 1.2636 1.2636 1.3399 1.3399 1.3552 1.3552 1.4265 1.4265 1.5780 1.5780 1.6121 1.6121 1.6495 1.6495 4.1526 4.1526 8.6334 8.6334 9.6867 9.6867 10.3823 10.3823 10.9532 10.9532 11.5045 11.5045 11.6721 11.6721 12.5041 12.5041 12.7128 12.7128 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 0.0000 0.0000 0.0000 0.0000 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 ( 11429 PWs) bands (ev): -44.9920 -44.9920 -21.0304 -21.0304 -21.0203 -21.0203 -19.0409 -19.0409 -19.0407 -19.0407 -17.9523 -17.9523 -17.5985 -17.5985 -17.5615 -17.5615 -17.5447 -17.5447 -17.4953 -17.4953 -17.4826 -17.4826 -16.9542 -16.9542 -16.7967 -16.7967 -16.7960 -16.7960 -15.6581 -15.6581 -15.1353 -15.1353 -15.1350 -15.1350 -5.7598 -5.7598 -5.7244 -5.7244 -5.0821 -5.0821 -4.9192 -4.9192 -4.8739 -4.8739 -4.8719 -4.8719 -4.8033 -4.8033 -0.9606 -0.9606 -0.4571 -0.4571 -0.2588 -0.2588 0.7292 0.7292 0.9203 0.9203 0.9211 0.9211 0.9437 0.9437 1.1094 1.1094 1.1100 1.1100 1.1418 1.1418 1.1592 1.1592 1.3870 1.3870 1.4235 1.4235 1.4253 1.4253 1.5828 1.5828 1.6155 1.6155 1.6180 1.6180 4.2465 4.2465 8.5983 8.5983 9.8115 9.8115 10.5844 10.5844 10.9864 10.9864 11.8385 11.8385 11.8543 11.8543 12.4492 12.4492 12.8636 12.8637 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 0.0000 0.0000 0.0000 0.0000 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 ( 11420 PWs) bands (ev): -44.9920 -44.9920 -21.0323 -21.0323 -21.0182 -21.0182 -19.0423 -19.0423 -19.0352 -19.0352 -17.9301 -17.9301 -17.6412 -17.6412 -17.6103 -17.6103 -17.5420 -17.5420 -17.5050 -17.5050 -17.4454 -17.4454 -16.9381 -16.9381 -16.7891 -16.7891 -16.7729 -16.7729 -15.6581 -15.6581 -15.1437 -15.1437 -15.1399 -15.1399 -5.7666 -5.7666 -5.7161 -5.7161 -5.0860 -5.0860 -4.9364 -4.9364 -4.8723 -4.8723 -4.8433 -4.8433 -4.8047 -4.8047 -0.9003 -0.9003 -0.4428 -0.4428 -0.3031 -0.3031 0.6756 0.6756 0.8944 0.8944 0.9526 0.9526 1.0118 1.0118 1.0204 1.0204 1.1550 1.1550 1.2146 1.2146 1.2432 1.2432 1.3432 1.3432 1.3625 1.3625 1.3817 1.3817 1.5176 1.5176 1.5462 1.5462 1.6750 1.6750 4.2383 4.2383 8.6976 8.6976 9.7886 9.7886 10.4865 10.4865 11.2459 11.2459 11.6604 11.6604 11.7153 11.7153 12.2802 12.2802 12.7217 12.7218 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 0.0000 0.0000 0.0000 0.0000 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 ( 11426 PWs) bands (ev): -44.9920 -44.9920 -21.0306 -21.0306 -21.0181 -21.0181 -19.0430 -19.0430 -19.0315 -19.0315 -17.8948 -17.8948 -17.6689 -17.6689 -17.6346 -17.6346 -17.6109 -17.6109 -17.4774 -17.4774 -17.4315 -17.4315 -16.9184 -16.9184 -16.7712 -16.7712 -16.7589 -16.7589 -15.6580 -15.6580 -15.1593 -15.1593 -15.1428 -15.1428 -5.7575 -5.7575 -5.7103 -5.7103 -5.0783 -5.0783 -4.9457 -4.9457 -4.8330 -4.8330 -4.8113 -4.8113 -4.8019 -4.8019 -0.8489 -0.8489 -0.3794 -0.3794 -0.3274 -0.3274 0.5688 0.5688 0.8269 0.8269 0.9428 0.9428 1.0105 1.0105 1.0293 1.0293 1.2081 1.2081 1.2271 1.2271 1.2550 1.2550 1.2834 1.2834 1.2999 1.2999 1.3322 1.3322 1.4019 1.4019 1.4325 1.4325 1.7121 1.7121 4.3279 4.3279 8.8374 8.8374 9.9141 9.9141 10.7069 10.7069 11.4080 11.4080 11.7150 11.7150 11.9196 11.9196 12.0441 12.0441 12.8636 12.8636 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 0.0000 0.0000 0.0000 0.0000 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 ( 11384 PWs) bands (ev): -44.9920 -44.9920 -21.0272 -21.0272 -21.0208 -21.0208 -19.0417 -19.0417 -19.0350 -19.0350 -17.9012 -17.9012 -17.6474 -17.6474 -17.6361 -17.6361 -17.6062 -17.6062 -17.4718 -17.4718 -17.4449 -17.4449 -16.9230 -16.9230 -16.7729 -16.7729 -16.7661 -16.7661 -15.6579 -15.6579 -15.1602 -15.1602 -15.1398 -15.1398 -5.7423 -5.7423 -5.7172 -5.7172 -5.0742 -5.0742 -4.9195 -4.9195 -4.8282 -4.8282 -4.8097 -4.8097 -4.8033 -4.8033 -0.8556 -0.8556 -0.3979 -0.3979 -0.3044 -0.3044 0.5883 0.5883 0.8152 0.8152 0.8353 0.8353 1.0264 1.0264 1.1280 1.1280 1.1435 1.1435 1.1857 1.1857 1.1939 1.1939 1.2587 1.2587 1.3024 1.3024 1.3609 1.3609 1.4032 1.4032 1.4507 1.4507 1.6719 1.6719 4.3879 4.3879 8.8930 8.8930 10.0525 10.0525 10.6052 10.6052 11.5290 11.5290 11.8384 11.8384 11.9581 11.9581 12.4624 12.4624 12.7135 12.7135 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 0.0000 0.0000 0.0000 0.0000 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 ( 11376 PWs) bands (ev): -44.9920 -44.9920 -21.0257 -21.0257 -21.0236 -21.0236 -19.0407 -19.0407 -19.0403 -19.0403 -17.9380 -17.9380 -17.6271 -17.6271 -17.5711 -17.5711 -17.5527 -17.5527 -17.4871 -17.4871 -17.4801 -17.4801 -16.9454 -16.9454 -16.7963 -16.7963 -16.7811 -16.7811 -15.6580 -15.6580 -15.1452 -15.1452 -15.1350 -15.1350 -5.7385 -5.7385 -5.7312 -5.7312 -5.0763 -5.0763 -4.8947 -4.8947 -4.8717 -4.8717 -4.8380 -4.8380 -4.8041 -4.8041 -0.9228 -0.9228 -0.4465 -0.4465 -0.2692 -0.2692 0.7133 0.7133 0.7777 0.7777 0.9519 0.9519 0.9768 0.9768 1.0578 1.0578 1.0984 1.0984 1.1719 1.1719 1.1873 1.1873 1.3131 1.3131 1.3667 1.3667 1.4113 1.4113 1.5105 1.5105 1.5637 1.5637 1.6095 1.6095 4.3403 4.3403 8.7402 8.7402 9.9430 9.9430 10.5313 10.5313 11.5227 11.5227 11.8142 11.8142 12.2259 12.2259 12.2865 12.2865 12.5220 12.5220 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 0.0000 0.0000 0.0000 0.0000 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 ( 11420 PWs) bands (ev): -44.9920 -44.9920 -21.0323 -21.0323 -21.0182 -21.0182 -19.0423 -19.0423 -19.0352 -19.0352 -17.9301 -17.9301 -17.6412 -17.6412 -17.6103 -17.6103 -17.5420 -17.5420 -17.5050 -17.5050 -17.4454 -17.4454 -16.9381 -16.9381 -16.7891 -16.7891 -16.7729 -16.7729 -15.6581 -15.6581 -15.1437 -15.1437 -15.1399 -15.1399 -5.7666 -5.7666 -5.7161 -5.7161 -5.0860 -5.0860 -4.9364 -4.9364 -4.8723 -4.8723 -4.8433 -4.8433 -4.8047 -4.8047 -0.9003 -0.9003 -0.4428 -0.4428 -0.3031 -0.3031 0.6756 0.6756 0.8944 0.8944 0.9526 0.9526 1.0118 1.0118 1.0204 1.0204 1.1550 1.1550 1.2146 1.2146 1.2432 1.2432 1.3432 1.3432 1.3625 1.3625 1.3817 1.3817 1.5176 1.5176 1.5462 1.5462 1.6750 1.6750 4.2383 4.2383 8.6976 8.6976 9.7886 9.7886 10.4865 10.4865 11.2459 11.2459 11.6604 11.6604 11.7153 11.7153 12.2802 12.2802 12.7217 12.7218 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 0.0000 0.0000 0.0000 0.0000 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 ( 11406 PWs) bands (ev): -44.9920 -44.9920 -21.0346 -21.0346 -21.0170 -21.0170 -19.0409 -19.0409 -19.0361 -19.0361 -17.9366 -17.9366 -17.6540 -17.6540 -17.5802 -17.5802 -17.5504 -17.5504 -17.4902 -17.4902 -17.4532 -17.4532 -16.9435 -16.9435 -16.7964 -16.7964 -16.7700 -16.7700 -15.6581 -15.6581 -15.1431 -15.1431 -15.1352 -15.1352 -5.7781 -5.7781 -5.7164 -5.7164 -5.0943 -5.0943 -4.9372 -4.9372 -4.9032 -4.9032 -4.8539 -4.8539 -4.8085 -4.8085 -0.9118 -0.9118 -0.4602 -0.4602 -0.3058 -0.3058 0.7385 0.7385 0.8924 0.8924 0.8996 0.8996 1.0477 1.0477 1.0937 1.0937 1.1845 1.1845 1.2220 1.2220 1.2636 1.2636 1.3399 1.3399 1.3552 1.3552 1.4265 1.4265 1.5780 1.5780 1.6121 1.6121 1.6495 1.6495 4.1526 4.1526 8.6334 8.6334 9.6867 9.6867 10.3823 10.3823 10.9532 10.9532 11.5045 11.5045 11.6721 11.6721 12.5041 12.5041 12.7128 12.7129 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 0.0000 0.0000 0.0000 0.0000 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 ( 11429 PWs) bands (ev): -44.9920 -44.9920 -21.0269 -21.0269 -21.0216 -21.0216 -19.0413 -19.0413 -19.0371 -19.0371 -17.9158 -17.9158 -17.6522 -17.6522 -17.6199 -17.6199 -17.5591 -17.5591 -17.4879 -17.4879 -17.4530 -17.4530 -16.9328 -16.9328 -16.7860 -16.7860 -16.7667 -16.7667 -15.6580 -15.6580 -15.1552 -15.1552 -15.1373 -15.1373 -5.7415 -5.7415 -5.7218 -5.7218 -5.0759 -5.0759 -4.9065 -4.9065 -4.8469 -4.8469 -4.8250 -4.8250 -4.8002 -4.8002 -0.8742 -0.8742 -0.4221 -0.4221 -0.3018 -0.3018 0.6526 0.6526 0.7651 0.7651 0.9206 0.9206 1.0159 1.0159 1.0568 1.0568 1.1410 1.1410 1.2001 1.2001 1.2115 1.2115 1.2629 1.2629 1.3205 1.3205 1.3724 1.3724 1.4115 1.4115 1.5463 1.5463 1.6268 1.6268 4.3695 4.3695 8.8482 8.8482 10.0317 10.0317 10.5041 10.5041 11.5845 11.5845 11.8834 11.8834 12.0612 12.0612 12.1840 12.1840 12.7614 12.7614 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 0.0000 0.0000 0.0000 0.0000 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 ( 11376 PWs) bands (ev): -44.9920 -44.9920 -21.0257 -21.0257 -21.0236 -21.0236 -19.0407 -19.0407 -19.0403 -19.0403 -17.9380 -17.9380 -17.6271 -17.6271 -17.5711 -17.5711 -17.5527 -17.5527 -17.4871 -17.4871 -17.4801 -17.4801 -16.9454 -16.9454 -16.7963 -16.7963 -16.7811 -16.7811 -15.6580 -15.6580 -15.1452 -15.1452 -15.1350 -15.1350 -5.7385 -5.7385 -5.7312 -5.7312 -5.0763 -5.0763 -4.8947 -4.8947 -4.8717 -4.8717 -4.8380 -4.8380 -4.8041 -4.8041 -0.9228 -0.9228 -0.4465 -0.4465 -0.2692 -0.2692 0.7133 0.7133 0.7777 0.7777 0.9519 0.9519 0.9768 0.9768 1.0578 1.0578 1.0984 1.0984 1.1719 1.1719 1.1873 1.1873 1.3131 1.3131 1.3667 1.3667 1.4113 1.4113 1.5105 1.5105 1.5637 1.5637 1.6095 1.6095 4.3403 4.3403 8.7402 8.7402 9.9430 9.9430 10.5313 10.5313 11.5227 11.5227 11.8142 11.8142 12.2259 12.2259 12.2865 12.2865 12.5220 12.5220 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 0.0000 0.0000 0.0000 0.0000 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 ( 11429 PWs) bands (ev): -44.9920 -44.9920 -21.0269 -21.0269 -21.0216 -21.0216 -19.0413 -19.0413 -19.0371 -19.0371 -17.9158 -17.9158 -17.6522 -17.6522 -17.6199 -17.6199 -17.5591 -17.5591 -17.4879 -17.4879 -17.4530 -17.4530 -16.9328 -16.9328 -16.7860 -16.7860 -16.7667 -16.7667 -15.6580 -15.6580 -15.1552 -15.1552 -15.1373 -15.1373 -5.7415 -5.7415 -5.7218 -5.7218 -5.0759 -5.0759 -4.9065 -4.9065 -4.8469 -4.8469 -4.8250 -4.8250 -4.8002 -4.8002 -0.8742 -0.8742 -0.4221 -0.4221 -0.3018 -0.3018 0.6526 0.6526 0.7651 0.7651 0.9206 0.9206 1.0159 1.0159 1.0568 1.0568 1.1410 1.1410 1.2001 1.2001 1.2115 1.2115 1.2629 1.2629 1.3205 1.3205 1.3724 1.3724 1.4115 1.4115 1.5463 1.5463 1.6268 1.6268 4.3695 4.3695 8.8482 8.8482 10.0317 10.0317 10.5041 10.5041 11.5845 11.5845 11.8834 11.8834 12.0612 12.0612 12.1840 12.1840 12.7614 12.7614 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 0.0000 0.0000 0.0000 0.0000 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 ( 11384 PWs) bands (ev): -44.9920 -44.9920 -21.0272 -21.0272 -21.0208 -21.0208 -19.0417 -19.0417 -19.0350 -19.0350 -17.9012 -17.9012 -17.6474 -17.6474 -17.6361 -17.6361 -17.6062 -17.6062 -17.4718 -17.4718 -17.4449 -17.4449 -16.9230 -16.9230 -16.7729 -16.7729 -16.7661 -16.7661 -15.6579 -15.6579 -15.1602 -15.1602 -15.1398 -15.1398 -5.7423 -5.7423 -5.7172 -5.7172 -5.0742 -5.0742 -4.9195 -4.9195 -4.8282 -4.8282 -4.8097 -4.8097 -4.8033 -4.8033 -0.8556 -0.8556 -0.3979 -0.3979 -0.3044 -0.3044 0.5883 0.5883 0.8152 0.8152 0.8353 0.8353 1.0264 1.0264 1.1280 1.1280 1.1435 1.1435 1.1857 1.1857 1.1939 1.1939 1.2587 1.2587 1.3024 1.3024 1.3609 1.3609 1.4032 1.4032 1.4507 1.4507 1.6719 1.6719 4.3879 4.3879 8.8930 8.8930 10.0525 10.0525 10.6052 10.6052 11.5290 11.5290 11.8384 11.8384 11.9581 11.9581 12.4624 12.4624 12.7135 12.7135 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 0.0000 0.0000 0.0000 0.0000 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 6.0431 ev ! total energy = -663.67077629 Ry Harris-Foulkes estimate = -663.67077629 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.07926022 Ry hartree contribution = 217.21223970 Ry xc contribution = -143.93243978 Ry ewald contribution = -390.87131600 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2NaBiF6.save init_run : 3.23s CPU 3.40s WALL ( 1 calls) electrons : 79.23s CPU 81.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.54s CPU 2.58s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 67.68s CPU 68.29s WALL ( 8 calls) sum_band : 10.16s CPU 10.95s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 1.26s CPU 2.13s WALL ( 9 calls) mix_rho : 0.08s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 323 calls) cegterg : 65.50s CPU 66.02s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 152 calls) addusdens : 0.86s CPU 1.59s WALL ( 8 calls) Called by *egterg: h_psi : 42.45s CPU 42.76s WALL ( 824 calls) s_psi : 2.68s CPU 2.65s WALL ( 824 calls) g_psi : 0.11s CPU 0.10s WALL ( 653 calls) cdiaghg : 13.62s CPU 13.75s WALL ( 805 calls) cegterg:over : 3.13s CPU 3.18s WALL ( 653 calls) cegterg:upda : 2.61s CPU 2.69s WALL ( 653 calls) cegterg:last : 0.88s CPU 0.87s WALL ( 152 calls) cdiaghg:chol : 0.89s CPU 0.83s WALL ( 805 calls) cdiaghg:inve : 0.58s CPU 0.62s WALL ( 805 calls) cdiaghg:para : 1.11s CPU 1.11s WALL ( 1610 calls) Called by h_psi: h_psi:vloc : 37.10s CPU 37.43s WALL ( 824 calls) h_psi:vnl : 5.15s CPU 5.17s WALL ( 824 calls) add_vuspsi : 2.65s CPU 2.65s WALL ( 824 calls) General routines calbec : 3.32s CPU 3.38s WALL ( 976 calls) fft : 0.27s CPU 0.28s WALL ( 263 calls) ffts : 0.02s CPU 0.03s WALL ( 68 calls) fftw : 40.54s CPU 40.87s WALL ( 199880 calls) interpolate : 0.10s CPU 0.10s WALL ( 68 calls) Parallel routines fft_scatter : 12.52s CPU 12.78s WALL ( 200211 calls) PWSCF : 1m28.15s CPU 1m32.76s WALL This run was terminated on: 14:26:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=