Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:51 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 113 67 18 6283 2857 402 Max 116 68 19 6289 2877 407 Sum 4085 2417 665 226287 103217 14561 bravais-lattice index = 14 lattice parameter (alat) = 12.5865 a.u. unit-cell volume = 2299.1716 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.586520 celldm(2)= 1.000000 celldm(3)= 1.153067 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.153067 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.867253 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Nb 13.00 92.90640 Nb( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2890842), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2890842), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.2890842), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.2890842), wk = 0.1481481 k( 8) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 0.2890842), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 0.2890842), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 226287 G-vectors FFT dimensions: ( 75, 75, 90) Smooth grid: 103217 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 714, 154) NL pseudopotentials 2.03 Mb ( 357, 372) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6289) G-vector shells 0.02 Mb ( 2916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.71 Mb ( 714, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.75 Mb ( 372, 2, 154) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.95117, renormalised to 128.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 93.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 17.2 secs total energy = -786.55504878 Ry Harris-Foulkes estimate = -790.75934801 Ry estimated scf accuracy < 5.51405661 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.1 secs total energy = -784.56967571 Ry Harris-Foulkes estimate = -793.39814544 Ry estimated scf accuracy < 25.71387500 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 4.4 total cpu time spent up to now is 40.5 secs total energy = -789.30783126 Ry Harris-Foulkes estimate = -790.33354220 Ry estimated scf accuracy < 3.06026794 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.3 total cpu time spent up to now is 48.3 secs total energy = -789.54618675 Ry Harris-Foulkes estimate = -789.65536671 Ry estimated scf accuracy < 0.42800778 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 5.3 total cpu time spent up to now is 60.9 secs total energy = -789.68107242 Ry Harris-Foulkes estimate = -789.69646110 Ry estimated scf accuracy < 0.04520978 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 4.9 total cpu time spent up to now is 70.2 secs total energy = -789.68277767 Ry Harris-Foulkes estimate = -789.68561011 Ry estimated scf accuracy < 0.00907526 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-06, avg # of iterations = 8.5 total cpu time spent up to now is 85.4 secs total energy = -789.68411672 Ry Harris-Foulkes estimate = -789.68565026 Ry estimated scf accuracy < 0.00359760 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 3.2 total cpu time spent up to now is 93.4 secs total energy = -789.68457027 Ry Harris-Foulkes estimate = -789.68476546 Ry estimated scf accuracy < 0.00060224 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 4.2 total cpu time spent up to now is 104.6 secs total energy = -789.68487123 Ry Harris-Foulkes estimate = -789.68490769 Ry estimated scf accuracy < 0.00016166 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.9 total cpu time spent up to now is 111.9 secs total energy = -789.68485950 Ry Harris-Foulkes estimate = -789.68487869 Ry estimated scf accuracy < 0.00005851 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 120.9 secs total energy = -789.68487069 Ry Harris-Foulkes estimate = -789.68487134 Ry estimated scf accuracy < 0.00000177 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 4.0 total cpu time spent up to now is 131.9 secs total energy = -789.68487127 Ry Harris-Foulkes estimate = -789.68487131 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.3 total cpu time spent up to now is 140.2 secs total energy = -789.68487129 Ry Harris-Foulkes estimate = -789.68487129 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 4.0 total cpu time spent up to now is 151.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12905 PWs) bands (ev): -51.4427 -51.4427 -51.4425 -51.4425 -29.1841 -29.1841 -29.1833 -29.1833 -27.2482 -27.2482 -27.2473 -27.2473 -27.0125 -27.0125 -27.0100 -27.0100 -20.8617 -20.8617 -20.8534 -20.8534 -17.1280 -17.1280 -17.0242 -17.0242 -15.0565 -15.0565 -14.9526 -14.9526 -14.4888 -14.4888 -14.4808 -14.4808 -14.4642 -14.4642 -14.4152 -14.4152 -12.4854 -12.4854 -12.4826 -12.4826 -9.2257 -9.2257 -9.2025 -9.2025 -6.1407 -6.1407 -6.0970 -6.0970 -5.6275 -5.6275 -5.5694 -5.5694 -4.8010 -4.8010 -4.7591 -4.7591 -4.7320 -4.7320 -4.6824 -4.6824 -3.4646 -3.4646 -3.3661 -3.3661 -2.3472 -2.3472 -2.2659 -2.2659 -2.1698 -2.1698 -2.1216 -2.1216 -0.7103 -0.7103 -0.5694 -0.5694 -0.2518 -0.2518 -0.0381 -0.0381 0.3333 0.3333 0.3590 0.3590 0.4006 0.4006 0.6406 0.6406 0.8081 0.8081 0.8945 0.8945 1.0567 1.0567 1.0840 1.0840 1.0986 1.0986 1.1932 1.1932 1.2107 1.2107 1.2205 1.2205 1.5262 1.5262 1.9510 1.9510 1.9588 1.9588 1.9678 1.9678 1.9765 1.9765 2.4373 2.4373 2.7376 2.7376 2.7414 2.7414 2.7981 2.7981 2.8327 2.8327 2.8906 2.8906 2.9885 2.9885 6.7847 6.7847 6.8245 6.8245 7.4396 7.4396 7.5309 7.5309 7.6389 7.6389 7.6526 7.6526 7.7028 7.7028 7.7195 7.7195 8.8001 8.8001 9.8876 9.8876 9.9079 9.9079 10.2286 10.2286 10.8162 10.8162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2891 ( 12880 PWs) bands (ev): -51.4426 -51.4426 -51.4425 -51.4425 -29.1841 -29.1841 -29.1833 -29.1833 -27.2482 -27.2482 -27.2473 -27.2473 -27.0125 -27.0125 -27.0100 -27.0100 -20.8615 -20.8615 -20.8532 -20.8532 -17.1310 -17.1310 -17.0270 -17.0270 -15.0519 -15.0519 -14.9483 -14.9483 -14.4887 -14.4887 -14.4808 -14.4808 -14.4642 -14.4642 -14.4152 -14.4152 -12.4811 -12.4811 -12.4783 -12.4783 -9.2346 -9.2346 -9.2222 -9.2222 -6.1548 -6.1548 -6.1067 -6.1067 -5.6251 -5.6251 -5.5645 -5.5645 -4.8060 -4.8060 -4.7546 -4.7546 -4.7268 -4.7268 -4.6860 -4.6860 -3.4933 -3.4933 -3.3912 -3.3912 -2.3299 -2.3299 -2.2547 -2.2547 -2.1612 -2.1612 -2.1183 -2.1183 -0.7091 -0.7091 -0.4301 -0.4301 -0.1311 -0.1311 0.1013 0.1013 0.3315 0.3315 0.3611 0.3611 0.4027 0.4027 0.8065 0.8065 0.8928 0.8928 0.9142 0.9142 0.9878 0.9878 1.0486 1.0486 1.0836 1.0836 1.1925 1.1925 1.2185 1.2185 1.2242 1.2242 1.5265 1.5265 1.9524 1.9524 1.9591 1.9591 1.9719 1.9719 1.9762 1.9762 2.4322 2.4322 2.4371 2.4371 2.5514 2.5514 2.6945 2.6945 2.7298 2.7298 2.8143 2.8143 2.8916 2.8916 6.7848 6.7848 6.8228 6.8228 7.3921 7.3921 7.4844 7.4844 7.5957 7.5957 7.6575 7.6575 7.7075 7.7075 7.9620 7.9620 8.7766 8.7766 9.6013 9.6013 10.2414 10.2414 10.3948 10.3948 10.8797 10.8797 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 12892 PWs) bands (ev): -51.4426 -51.4426 -51.4425 -51.4425 -29.1840 -29.1840 -29.1836 -29.1836 -27.2482 -27.2482 -27.2477 -27.2477 -27.0124 -27.0124 -27.0112 -27.0112 -20.8595 -20.8595 -20.8553 -20.8553 -17.0256 -17.0256 -16.9683 -16.9683 -14.9942 -14.9942 -14.8937 -14.8937 -14.7049 -14.7049 -14.6674 -14.6674 -14.4688 -14.4688 -14.4525 -14.4525 -12.4851 -12.4851 -12.4835 -12.4835 -9.2334 -9.2334 -9.2224 -9.2224 -5.9057 -5.9057 -5.8856 -5.8856 -5.5910 -5.5910 -5.5621 -5.5621 -4.7552 -4.7552 -4.7314 -4.7314 -4.7135 -4.7135 -4.6703 -4.6703 -3.1227 -3.1227 -3.0414 -3.0414 -2.3605 -2.3605 -2.2813 -2.2813 -2.2602 -2.2602 -2.2141 -2.2141 -0.5193 -0.5193 -0.4994 -0.4994 -0.3136 -0.3136 -0.1070 -0.1070 -0.0144 -0.0144 0.0627 0.0627 0.1192 0.1192 0.5657 0.5657 0.7010 0.7010 0.7183 0.7183 0.8107 0.8107 0.8644 0.8644 1.2508 1.2508 1.2750 1.2750 1.4454 1.4454 1.4546 1.4546 1.5148 1.5148 1.6879 1.6879 1.7905 1.7905 1.8534 1.8534 2.0274 2.0274 2.2333 2.2333 2.5717 2.5717 2.5864 2.5864 2.7793 2.7793 2.7940 2.7940 2.9358 2.9358 2.9831 2.9831 6.5656 6.5656 6.6085 6.6085 7.0656 7.0656 7.1113 7.1113 7.6075 7.6075 7.6791 7.6791 8.4588 8.4588 8.5393 8.5393 9.5402 9.5402 10.1988 10.1988 10.4587 10.4587 10.7383 10.8228 10.8234 10.9559 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2891 ( 12924 PWs) bands (ev): -51.4427 -51.4427 -51.4426 -51.4426 -29.1841 -29.1841 -29.1836 -29.1836 -27.2482 -27.2482 -27.2478 -27.2478 -27.0124 -27.0124 -27.0112 -27.0112 -20.8593 -20.8593 -20.8551 -20.8551 -17.0285 -17.0285 -16.9711 -16.9711 -14.9909 -14.9909 -14.8904 -14.8904 -14.7037 -14.7037 -14.6659 -14.6659 -14.4687 -14.4687 -14.4525 -14.4525 -12.4808 -12.4808 -12.4791 -12.4791 -9.2454 -9.2454 -9.2394 -9.2394 -5.9306 -5.9306 -5.9058 -5.9058 -5.5806 -5.5806 -5.5509 -5.5509 -4.7565 -4.7565 -4.7281 -4.7281 -4.7134 -4.7134 -4.6723 -4.6723 -3.1377 -3.1377 -3.0554 -3.0554 -2.3478 -2.3478 -2.2707 -2.2707 -2.2487 -2.2487 -2.2061 -2.2061 -0.5004 -0.5004 -0.4051 -0.4051 -0.2474 -0.2474 -0.1095 -0.1095 0.0309 0.0309 0.0792 0.0792 0.1468 0.1468 0.5754 0.5754 0.8080 0.8080 0.8263 0.8263 0.8617 0.8617 0.9126 0.9126 1.2511 1.2511 1.2697 1.2697 1.4181 1.4181 1.4545 1.4545 1.5002 1.5002 1.6890 1.6890 1.7671 1.7671 1.8499 1.8499 2.0315 2.0315 2.2304 2.2304 2.4910 2.4910 2.5244 2.5244 2.5962 2.5962 2.6588 2.6588 2.7614 2.7614 2.8254 2.8254 6.5536 6.5536 6.5973 6.5973 6.9996 6.9996 7.0475 7.0475 7.5664 7.5664 7.6387 7.6387 8.5898 8.5898 8.6034 8.6034 9.6421 9.6421 10.2189 10.2189 10.6812 10.6813 10.7755 10.8804 10.8806 11.0366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 12914 PWs) bands (ev): -51.4426 -51.4426 -51.4425 -51.4425 -29.1841 -29.1841 -29.1839 -29.1839 -27.2483 -27.2483 -27.2481 -27.2481 -27.0127 -27.0127 -27.0120 -27.0120 -20.8583 -20.8583 -20.8562 -20.8562 -16.9244 -16.9244 -16.8921 -16.8921 -14.9745 -14.9745 -14.8561 -14.8561 -14.8028 -14.8028 -14.7099 -14.7099 -14.6043 -14.6043 -14.5736 -14.5736 -12.4854 -12.4854 -12.4838 -12.4838 -9.2445 -9.2445 -9.2393 -9.2393 -5.6275 -5.6275 -5.6177 -5.6177 -5.5640 -5.5640 -5.5476 -5.5476 -4.7216 -4.7216 -4.7082 -4.7082 -4.6874 -4.6874 -4.6601 -4.6601 -2.8712 -2.8712 -2.7939 -2.7939 -2.4642 -2.4642 -2.3123 -2.3123 -2.2069 -2.2069 -2.1150 -2.1150 -0.7051 -0.7051 -0.5098 -0.5098 -0.2088 -0.2088 -0.1024 -0.1024 -0.0670 -0.0670 0.0152 0.0152 0.0848 0.0848 0.2233 0.2233 0.2647 0.2647 0.3502 0.3502 0.8261 0.8261 0.9614 0.9614 1.0441 1.0441 1.1599 1.1599 1.2864 1.2864 1.6015 1.6015 1.6601 1.6601 1.7227 1.7227 1.8357 1.8357 1.8468 1.8468 1.8586 1.8586 2.1018 2.1018 2.4133 2.4133 2.4601 2.4601 2.7168 2.7168 2.7377 2.7377 2.9587 2.9587 2.9825 2.9825 6.3701 6.3701 6.4285 6.4285 6.8711 6.8711 6.8863 6.8863 7.6494 7.6494 7.7120 7.7120 9.2082 9.2082 9.2711 9.2711 10.2206 10.2206 10.4417 10.4417 10.5116 10.5116 10.7914 10.7914 10.8996 10.8996 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2891 ( 12923 PWs) bands (ev): -51.4427 -51.4427 -51.4425 -51.4425 -29.1841 -29.1841 -29.1839 -29.1839 -27.2483 -27.2483 -27.2481 -27.2481 -27.0126 -27.0126 -27.0120 -27.0120 -20.8581 -20.8581 -20.8560 -20.8560 -16.9273 -16.9273 -16.8950 -16.8950 -14.9725 -14.9725 -14.8537 -14.8537 -14.8027 -14.8027 -14.7099 -14.7099 -14.6014 -14.6014 -14.5712 -14.5712 -12.4811 -12.4811 -12.4794 -12.4794 -9.2580 -9.2580 -9.2551 -9.2551 -5.7090 -5.7090 -5.6838 -5.6838 -5.5087 -5.5087 -5.4926 -5.4926 -4.7069 -4.7069 -4.6973 -4.6973 -4.6888 -4.6888 -4.6628 -4.6628 -2.8813 -2.8813 -2.8039 -2.8039 -2.4520 -2.4520 -2.3015 -2.3015 -2.2003 -2.2003 -2.1099 -2.1099 -0.6655 -0.6655 -0.4904 -0.4904 -0.1635 -0.1635 -0.0961 -0.0961 -0.0822 -0.0822 -0.0325 -0.0325 0.1347 0.1347 0.3364 0.3364 0.3461 0.3461 0.3709 0.3709 0.8898 0.8898 0.9657 0.9657 1.1414 1.1414 1.2441 1.2441 1.3271 1.3271 1.6165 1.6165 1.6377 1.6377 1.7009 1.7009 1.8149 1.8149 1.8260 1.8260 1.8534 1.8534 2.0868 2.0868 2.4719 2.4719 2.5037 2.5037 2.5566 2.5566 2.5885 2.5885 2.6753 2.6753 2.7026 2.7026 6.3577 6.3577 6.4241 6.4241 6.8165 6.8165 6.8386 6.8386 7.5709 7.5709 7.6319 7.6319 9.3324 9.3324 9.3729 9.3729 10.1954 10.1954 10.6091 10.6091 10.8353 10.8353 10.8667 10.8667 11.0344 11.0352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.2891 ( 12924 PWs) bands (ev): -51.4427 -51.4427 -51.4426 -51.4426 -29.1841 -29.1841 -29.1836 -29.1836 -27.2482 -27.2482 -27.2478 -27.2478 -27.0124 -27.0124 -27.0112 -27.0112 -20.8593 -20.8593 -20.8551 -20.8551 -17.0285 -17.0285 -16.9711 -16.9711 -14.9909 -14.9909 -14.8904 -14.8904 -14.7037 -14.7037 -14.6659 -14.6659 -14.4687 -14.4687 -14.4525 -14.4525 -12.4808 -12.4808 -12.4791 -12.4791 -9.2454 -9.2454 -9.2394 -9.2394 -5.9306 -5.9306 -5.9058 -5.9058 -5.5806 -5.5806 -5.5509 -5.5509 -4.7565 -4.7565 -4.7281 -4.7281 -4.7134 -4.7134 -4.6723 -4.6723 -3.1377 -3.1377 -3.0554 -3.0554 -2.3478 -2.3478 -2.2707 -2.2707 -2.2487 -2.2487 -2.2061 -2.2061 -0.5004 -0.5004 -0.4051 -0.4051 -0.2474 -0.2474 -0.1095 -0.1095 0.0309 0.0309 0.0792 0.0792 0.1468 0.1468 0.5754 0.5754 0.8080 0.8080 0.8263 0.8263 0.8617 0.8617 0.9126 0.9126 1.2511 1.2511 1.2697 1.2697 1.4181 1.4181 1.4545 1.4545 1.5002 1.5002 1.6890 1.6890 1.7671 1.7671 1.8499 1.8499 2.0315 2.0315 2.2304 2.2304 2.4910 2.4910 2.5244 2.5244 2.5962 2.5962 2.6588 2.6588 2.7614 2.7614 2.8254 2.8254 6.5536 6.5536 6.5973 6.5973 6.9996 6.9996 7.0475 7.0475 7.5664 7.5664 7.6387 7.6387 8.5898 8.5898 8.6034 8.6034 9.6421 9.6421 10.2189 10.2189 10.6812 10.6813 10.7755 10.8801 10.8806 11.0361 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 12914 PWs) bands (ev): -51.4426 -51.4426 -51.4425 -51.4425 -29.1841 -29.1841 -29.1839 -29.1839 -27.2483 -27.2483 -27.2481 -27.2481 -27.0127 -27.0127 -27.0120 -27.0120 -20.8583 -20.8583 -20.8562 -20.8562 -16.9244 -16.9244 -16.8921 -16.8921 -14.9745 -14.9745 -14.8561 -14.8561 -14.8028 -14.8028 -14.7099 -14.7099 -14.6043 -14.6043 -14.5736 -14.5736 -12.4854 -12.4854 -12.4838 -12.4838 -9.2445 -9.2445 -9.2393 -9.2393 -5.6275 -5.6275 -5.6177 -5.6177 -5.5640 -5.5640 -5.5476 -5.5476 -4.7216 -4.7216 -4.7082 -4.7082 -4.6874 -4.6874 -4.6601 -4.6601 -2.8712 -2.8712 -2.7939 -2.7939 -2.4642 -2.4642 -2.3123 -2.3123 -2.2069 -2.2069 -2.1150 -2.1150 -0.7051 -0.7051 -0.5098 -0.5098 -0.2088 -0.2088 -0.1024 -0.1024 -0.0670 -0.0670 0.0152 0.0152 0.0848 0.0848 0.2233 0.2233 0.2647 0.2647 0.3502 0.3502 0.8261 0.8261 0.9614 0.9614 1.0441 1.0441 1.1599 1.1599 1.2864 1.2864 1.6015 1.6015 1.6601 1.6601 1.7227 1.7227 1.8357 1.8357 1.8468 1.8468 1.8586 1.8586 2.1018 2.1018 2.4133 2.4133 2.4601 2.4601 2.7168 2.7168 2.7377 2.7377 2.9587 2.9587 2.9825 2.9825 6.3701 6.3701 6.4285 6.4285 6.8711 6.8711 6.8863 6.8863 7.6494 7.6494 7.7120 7.7120 9.2082 9.2082 9.2711 9.2711 10.2206 10.2206 10.4417 10.4417 10.5116 10.5116 10.7914 10.7914 10.8996 10.8996 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.2891 ( 12923 PWs) bands (ev): -51.4427 -51.4427 -51.4425 -51.4425 -29.1841 -29.1841 -29.1839 -29.1839 -27.2483 -27.2483 -27.2481 -27.2481 -27.0126 -27.0126 -27.0120 -27.0120 -20.8581 -20.8581 -20.8560 -20.8560 -16.9273 -16.9273 -16.8950 -16.8950 -14.9725 -14.9725 -14.8537 -14.8537 -14.8027 -14.8027 -14.7099 -14.7099 -14.6014 -14.6014 -14.5712 -14.5712 -12.4811 -12.4811 -12.4794 -12.4794 -9.2580 -9.2580 -9.2551 -9.2551 -5.7090 -5.7090 -5.6838 -5.6838 -5.5087 -5.5087 -5.4926 -5.4926 -4.7069 -4.7069 -4.6973 -4.6973 -4.6888 -4.6888 -4.6628 -4.6628 -2.8813 -2.8813 -2.8039 -2.8039 -2.4520 -2.4520 -2.3015 -2.3015 -2.2003 -2.2003 -2.1099 -2.1099 -0.6655 -0.6655 -0.4904 -0.4904 -0.1635 -0.1635 -0.0961 -0.0961 -0.0822 -0.0822 -0.0326 -0.0326 0.1347 0.1347 0.3364 0.3364 0.3461 0.3461 0.3709 0.3709 0.8898 0.8898 0.9657 0.9657 1.1414 1.1414 1.2441 1.2441 1.3271 1.3271 1.6165 1.6165 1.6377 1.6377 1.7009 1.7009 1.8149 1.8149 1.8260 1.8260 1.8534 1.8534 2.0868 2.0868 2.4719 2.4719 2.5037 2.5037 2.5566 2.5566 2.5885 2.5885 2.6753 2.6753 2.7027 2.7027 6.3577 6.3577 6.4241 6.4241 6.8165 6.8165 6.8386 6.8386 7.5709 7.5709 7.6319 7.6319 9.3324 9.3324 9.3729 9.3729 10.1954 10.1954 10.6091 10.6091 10.8353 10.8353 10.8667 10.8667 11.0349 11.0354 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.2891 ( 12923 PWs) bands (ev): -51.4427 -51.4427 -51.4425 -51.4425 -29.1841 -29.1841 -29.1839 -29.1839 -27.2483 -27.2483 -27.2481 -27.2481 -27.0126 -27.0126 -27.0120 -27.0120 -20.8581 -20.8581 -20.8560 -20.8560 -16.9273 -16.9273 -16.8950 -16.8950 -14.9725 -14.9725 -14.8537 -14.8537 -14.8027 -14.8027 -14.7099 -14.7099 -14.6014 -14.6014 -14.5712 -14.5712 -12.4811 -12.4811 -12.4794 -12.4794 -9.2580 -9.2580 -9.2551 -9.2551 -5.7090 -5.7090 -5.6838 -5.6838 -5.5087 -5.5087 -5.4926 -5.4926 -4.7069 -4.7069 -4.6973 -4.6973 -4.6888 -4.6888 -4.6628 -4.6628 -2.8813 -2.8813 -2.8039 -2.8039 -2.4520 -2.4520 -2.3015 -2.3015 -2.2003 -2.2003 -2.1099 -2.1099 -0.6655 -0.6655 -0.4904 -0.4904 -0.1635 -0.1635 -0.0961 -0.0961 -0.0822 -0.0822 -0.0325 -0.0325 0.1347 0.1347 0.3364 0.3364 0.3461 0.3461 0.3709 0.3709 0.8898 0.8898 0.9657 0.9657 1.1414 1.1414 1.2440 1.2440 1.3271 1.3271 1.6165 1.6165 1.6377 1.6377 1.7009 1.7009 1.8149 1.8149 1.8260 1.8260 1.8534 1.8534 2.0868 2.0868 2.4719 2.4719 2.5037 2.5037 2.5566 2.5566 2.5885 2.5885 2.6753 2.6753 2.7027 2.7027 6.3577 6.3577 6.4241 6.4241 6.8165 6.8165 6.8386 6.8386 7.5709 7.5709 7.6319 7.6319 9.3324 9.3324 9.3729 9.3729 10.1954 10.1954 10.6091 10.6091 10.8353 10.8353 10.8667 10.8667 11.0342 11.0352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2012 ev ! total energy = -789.68487129 Ry Harris-Foulkes estimate = -789.68487129 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -491.00203212 Ry hartree contribution = 297.38876447 Ry xc contribution = -195.55009108 Ry ewald contribution = -400.52151256 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RbNbAsClO5.save init_run : 4.26s CPU 4.53s WALL ( 1 calls) electrons : 134.90s CPU 142.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.80s CPU 2.87s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 114.52s CPU 118.10s WALL ( 14 calls) sum_band : 16.43s CPU 18.57s WALL ( 14 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.15s CPU 0.17s WALL ( 15 calls) newd : 3.76s CPU 6.14s WALL ( 15 calls) mix_rho : 0.16s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.39s WALL ( 290 calls) cegterg : 109.04s CPU 112.41s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.29s WALL ( 140 calls) addusdens : 2.88s CPU 4.89s WALL ( 14 calls) Called by *egterg: h_psi : 58.48s CPU 59.25s WALL ( 712 calls) s_psi : 7.84s CPU 7.82s WALL ( 712 calls) g_psi : 0.14s CPU 0.16s WALL ( 562 calls) cdiaghg : 28.57s CPU 29.03s WALL ( 702 calls) cegterg:over : 6.16s CPU 6.12s WALL ( 562 calls) cegterg:upda : 5.62s CPU 5.53s WALL ( 562 calls) cegterg:last : 1.81s CPU 1.85s WALL ( 140 calls) cdiaghg:chol : 1.75s CPU 1.85s WALL ( 702 calls) cdiaghg:inve : 1.43s CPU 1.46s WALL ( 702 calls) cdiaghg:para : 2.58s CPU 2.66s WALL ( 1404 calls) Called by h_psi: h_psi:vloc : 44.12s CPU 44.69s WALL ( 712 calls) h_psi:vnl : 14.02s CPU 14.23s WALL ( 712 calls) add_vuspsi : 6.89s CPU 7.18s WALL ( 712 calls) General routines calbec : 9.73s CPU 9.63s WALL ( 852 calls) fft : 0.56s CPU 0.58s WALL ( 449 calls) ffts : 0.05s CPU 0.04s WALL ( 116 calls) fftw : 48.16s CPU 48.98s WALL ( 274212 calls) interpolate : 0.13s CPU 0.14s WALL ( 116 calls) Parallel routines fft_scatter : 16.99s CPU 17.05s WALL ( 274777 calls) PWSCF : 2m25.25s CPU 2m35.76s WALL This run was terminated on: 19:37:27 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=