Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:47:45 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 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 60 38 10 3362 1673 244 Max 61 39 11 3365 1704 248 Sum 4335 2739 759 242145 121403 17703 bravais-lattice index = 14 lattice parameter (alat) = 11.3289 a.u. unit-cell volume = 2540.7871 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.328907 celldm(2)= 1.357960 celldm(3)= 1.362082 celldm(4)= 0.239715 celldm(5)= 0.187945 celldm(6)= 0.174290 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.236679 1.337175 0.000000 ) a(3) = ( 0.255997 0.286275 1.306820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.176999 -0.157119 ) b(2) = ( 0.000000 0.747845 -0.163825 ) b(3) = ( 0.000000 0.000000 0.765216 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2550720), wk = 0.0555556 k( 3) = ( 0.0000000 0.2492817 -0.0546082), wk = 0.0555556 k( 4) = ( 0.0000000 0.2492817 0.2004638), wk = 0.0555556 k( 5) = ( 0.0000000 0.2492817 -0.3096802), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0442497 -0.0392797), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0442497 0.2157923), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0442497 -0.2943518), wk = 0.0555556 k( 9) = ( 0.2500000 0.2050320 -0.0938879), wk = 0.0555556 k( 10) = ( 0.2500000 0.2050320 0.1611841), wk = 0.0555556 k( 11) = ( 0.2500000 0.2050320 -0.3489599), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2935315 0.0153284), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2935315 0.2704005), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2935315 -0.2397436), wk = 0.0555556 k( 15) = ( -0.5000000 0.0884995 0.0785595), wk = 0.0277778 k( 16) = ( -0.5000000 0.0884995 0.3336315), wk = 0.0555556 k( 17) = ( -0.5000000 0.3377812 0.0239513), wk = 0.0555556 k( 18) = ( -0.5000000 0.3377812 0.2790233), wk = 0.0555556 k( 19) = ( -0.5000000 0.3377812 -0.2311207), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 242145 G-vectors FFT dimensions: ( 72, 90, 90) Smooth grid: 121403 G-vectors FFT dimensions: ( 54, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 454, 146) NL pseudopotentials 1.29 Mb ( 227, 372) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3365) G-vector shells 0.03 Mb ( 3349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.05 Mb ( 454, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.66 Mb ( 372, 2, 146) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 121.99852, renormalised to 122.00000 Starting wfc are 144 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.9 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 22.3 secs total energy = -756.96869740 Ry Harris-Foulkes estimate = -758.95893196 Ry estimated scf accuracy < 2.60278784 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 4.7 total cpu time spent up to now is 40.3 secs total energy = -757.51094495 Ry Harris-Foulkes estimate = -758.79160243 Ry estimated scf accuracy < 2.58291766 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.0 negative rho (up, down): 5.482E-03 0.000E+00 total cpu time spent up to now is 52.8 secs total energy = -758.09029341 Ry Harris-Foulkes estimate = -758.11051069 Ry estimated scf accuracy < 0.04603380 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-05, avg # of iterations = 5.8 negative rho (up, down): 6.846E-02 0.000E+00 total cpu time spent up to now is 72.6 secs total energy = -758.14171964 Ry Harris-Foulkes estimate = -758.12083037 Ry estimated scf accuracy < 0.03453728 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.3 negative rho (up, down): 2.247E-03 0.000E+00 total cpu time spent up to now is 88.1 secs total energy = -758.00409678 Ry Harris-Foulkes estimate = -758.19451645 Ry estimated scf accuracy < 0.14435093 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.0 negative rho (up, down): 1.211E-03 0.000E+00 total cpu time spent up to now is 103.5 secs total energy = -758.09808453 Ry Harris-Foulkes estimate = -758.10176311 Ry estimated scf accuracy < 0.00801176 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 3.1 negative rho (up, down): 2.930E-03 0.000E+00 total cpu time spent up to now is 117.5 secs total energy = -758.10413213 Ry Harris-Foulkes estimate = -758.10198151 Ry estimated scf accuracy < 0.00223526 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.1 negative rho (up, down): 2.426E-04 0.000E+00 total cpu time spent up to now is 131.2 secs total energy = -758.09944517 Ry Harris-Foulkes estimate = -758.10541307 Ry estimated scf accuracy < 0.00338923 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.5 total cpu time spent up to now is 145.0 secs total energy = -758.10086587 Ry Harris-Foulkes estimate = -758.10215949 Ry estimated scf accuracy < 0.00114430 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 157.5 secs total energy = -758.10155265 Ry Harris-Foulkes estimate = -758.10146495 Ry estimated scf accuracy < 0.00047394 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 168.6 secs total energy = -758.10110541 Ry Harris-Foulkes estimate = -758.10158191 Ry estimated scf accuracy < 0.00047673 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 180.9 secs total energy = -758.10093030 Ry Harris-Foulkes estimate = -758.10129164 Ry estimated scf accuracy < 0.00029074 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 193.1 secs total energy = -758.10109341 Ry Harris-Foulkes estimate = -758.10107588 Ry estimated scf accuracy < 0.00014502 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 202.9 secs total energy = -758.10113825 Ry Harris-Foulkes estimate = -758.10109409 Ry estimated scf accuracy < 0.00014475 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 215.4 secs total energy = -758.10089916 Ry Harris-Foulkes estimate = -758.10122805 Ry estimated scf accuracy < 0.00024775 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 227.8 secs total energy = -758.10078001 Ry Harris-Foulkes estimate = -758.10099196 Ry estimated scf accuracy < 0.00009142 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 240.9 secs total energy = -758.10089311 Ry Harris-Foulkes estimate = -758.10088649 Ry estimated scf accuracy < 0.00000626 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 254.4 secs total energy = -758.10090163 Ry Harris-Foulkes estimate = -758.10089932 Ry estimated scf accuracy < 0.00000588 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.3 total cpu time spent up to now is 268.2 secs total energy = -758.10090176 Ry Harris-Foulkes estimate = -758.10090960 Ry estimated scf accuracy < 0.00001181 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 280.8 secs total energy = -758.10090405 Ry Harris-Foulkes estimate = -758.10090569 Ry estimated scf accuracy < 0.00001021 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 293.2 secs total energy = -758.10089801 Ry Harris-Foulkes estimate = -758.10090766 Ry estimated scf accuracy < 0.00001092 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 305.7 secs total energy = -758.10089402 Ry Harris-Foulkes estimate = -758.10090160 Ry estimated scf accuracy < 0.00000692 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 318.2 secs total energy = -758.10089736 Ry Harris-Foulkes estimate = -758.10089702 Ry estimated scf accuracy < 0.00000404 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 331.3 secs total energy = -758.10090209 Ry Harris-Foulkes estimate = -758.10090275 Ry estimated scf accuracy < 0.00000750 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 343.3 secs total energy = -758.10090216 Ry Harris-Foulkes estimate = -758.10090330 Ry estimated scf accuracy < 0.00000845 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 356.2 secs total energy = -758.10090301 Ry Harris-Foulkes estimate = -758.10090666 Ry estimated scf accuracy < 0.00001083 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 369.0 secs total energy = -758.10090820 Ry Harris-Foulkes estimate = -758.10090714 Ry estimated scf accuracy < 0.00001157 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 1.2 total cpu time spent up to now is 378.9 secs total energy = -758.10089507 Ry Harris-Foulkes estimate = -758.10090826 Ry estimated scf accuracy < 0.00001229 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 391.8 secs total energy = -758.10088968 Ry Harris-Foulkes estimate = -758.10089932 Ry estimated scf accuracy < 0.00000620 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.1 total cpu time spent up to now is 405.1 secs total energy = -758.10089623 Ry Harris-Foulkes estimate = -758.10089593 Ry estimated scf accuracy < 0.00000298 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 415.7 secs total energy = -758.10089654 Ry Harris-Foulkes estimate = -758.10089630 Ry estimated scf accuracy < 0.00000295 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 427.1 secs total energy = -758.10089734 Ry Harris-Foulkes estimate = -758.10089680 Ry estimated scf accuracy < 0.00000335 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 439.1 secs total energy = -758.10089776 Ry Harris-Foulkes estimate = -758.10089832 Ry estimated scf accuracy < 0.00000444 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 451.5 secs total energy = -758.10089879 Ry Harris-Foulkes estimate = -758.10089941 Ry estimated scf accuracy < 0.00000512 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 463.7 secs total energy = -758.10089991 Ry Harris-Foulkes estimate = -758.10090001 Ry estimated scf accuracy < 0.00000570 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 474.9 secs total energy = -758.10090227 Ry Harris-Foulkes estimate = -758.10090011 Ry estimated scf accuracy < 0.00000569 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 486.9 secs total energy = -758.10089972 Ry Harris-Foulkes estimate = -758.10090303 Ry estimated scf accuracy < 0.00000755 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 499.1 secs total energy = -758.10088909 Ry Harris-Foulkes estimate = -758.10090086 Ry estimated scf accuracy < 0.00000663 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.5 total cpu time spent up to now is 512.9 secs total energy = -758.10089286 Ry Harris-Foulkes estimate = -758.10089395 Ry estimated scf accuracy < 0.00000170 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 525.5 secs total energy = -758.10089402 Ry Harris-Foulkes estimate = -758.10089395 Ry estimated scf accuracy < 0.00000127 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 536.7 secs total energy = -758.10089417 Ry Harris-Foulkes estimate = -758.10089412 Ry estimated scf accuracy < 0.00000125 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 546.9 secs total energy = -758.10089378 Ry Harris-Foulkes estimate = -758.10089418 Ry estimated scf accuracy < 0.00000128 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 559.6 secs total energy = -758.10089401 Ry Harris-Foulkes estimate = -758.10089425 Ry estimated scf accuracy < 0.00000136 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 571.8 secs total energy = -758.10089424 Ry Harris-Foulkes estimate = -758.10089454 Ry estimated scf accuracy < 0.00000152 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 583.1 secs total energy = -758.10089358 Ry Harris-Foulkes estimate = -758.10089436 Ry estimated scf accuracy < 0.00000151 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 594.9 secs total energy = -758.10089426 Ry Harris-Foulkes estimate = -758.10089383 Ry estimated scf accuracy < 0.00000110 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 2.2 total cpu time spent up to now is 608.4 secs total energy = -758.10089650 Ry Harris-Foulkes estimate = -758.10089580 Ry estimated scf accuracy < 0.00000240 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 621.3 secs total energy = -758.10089218 Ry Harris-Foulkes estimate = -758.10089763 Ry estimated scf accuracy < 0.00000373 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 2.1 total cpu time spent up to now is 634.5 secs total energy = -758.10089269 Ry Harris-Foulkes estimate = -758.10089421 Ry estimated scf accuracy < 0.00000157 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 647.5 secs total energy = -758.10089378 Ry Harris-Foulkes estimate = -758.10089373 Ry estimated scf accuracy < 0.00000098 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 659.1 secs total energy = -758.10089396 Ry Harris-Foulkes estimate = -758.10089391 Ry estimated scf accuracy < 0.00000101 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 668.9 secs total energy = -758.10089393 Ry Harris-Foulkes estimate = -758.10089397 Ry estimated scf accuracy < 0.00000106 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 1.1 total cpu time spent up to now is 678.7 secs total energy = -758.10089393 Ry Harris-Foulkes estimate = -758.10089394 Ry estimated scf accuracy < 0.00000103 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 688.5 secs total energy = -758.10089393 Ry Harris-Foulkes estimate = -758.10089393 Ry estimated scf accuracy < 0.00000103 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 698.3 secs total energy = -758.10089405 Ry Harris-Foulkes estimate = -758.10089394 Ry estimated scf accuracy < 0.00000103 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 709.9 secs total energy = -758.10089736 Ry Harris-Foulkes estimate = -758.10089418 Ry estimated scf accuracy < 0.00000115 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 724.9 secs total energy = -758.10088915 Ry Harris-Foulkes estimate = -758.10090174 Ry estimated scf accuracy < 0.00000591 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 739.8 secs total energy = -758.10089016 Ry Harris-Foulkes estimate = -758.10089382 Ry estimated scf accuracy < 0.00000158 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-10, avg # of iterations = 2.8 total cpu time spent up to now is 754.1 secs total energy = -758.10089258 Ry Harris-Foulkes estimate = -758.10089237 Ry estimated scf accuracy < 0.00000005 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 766.0 secs total energy = -758.10089263 Ry Harris-Foulkes estimate = -758.10089259 Ry estimated scf accuracy < 0.00000006 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 777.8 secs total energy = -758.10089261 Ry Harris-Foulkes estimate = -758.10089264 Ry estimated scf accuracy < 0.00000008 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 789.5 secs total energy = -758.10089261 Ry Harris-Foulkes estimate = -758.10089262 Ry estimated scf accuracy < 0.00000007 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 802.1 secs total energy = -758.10089268 Ry Harris-Foulkes estimate = -758.10089264 Ry estimated scf accuracy < 0.00000007 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 814.8 secs total energy = -758.10089255 Ry Harris-Foulkes estimate = -758.10089273 Ry estimated scf accuracy < 0.00000014 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.1 total cpu time spent up to now is 828.2 secs total energy = -758.10089267 Ry Harris-Foulkes estimate = -758.10089264 Ry estimated scf accuracy < 0.00000010 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 2.2 total cpu time spent up to now is 842.2 secs total energy = -758.10089235 Ry Harris-Foulkes estimate = -758.10089278 Ry estimated scf accuracy < 0.00000018 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 857.3 secs total energy = -758.10089251 Ry Harris-Foulkes estimate = -758.10089255 Ry estimated scf accuracy < 0.00000003 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 870.5 secs total energy = -758.10089258 Ry Harris-Foulkes estimate = -758.10089255 Ry estimated scf accuracy < 0.00000001 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.7 total cpu time spent up to now is 884.7 secs total energy = -758.10089257 Ry Harris-Foulkes estimate = -758.10089261 Ry estimated scf accuracy < 0.00000005 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 897.2 secs total energy = -758.10089248 Ry Harris-Foulkes estimate = -758.10089258 Ry estimated scf accuracy < 0.00000004 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 912.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15179 PWs) bands (ev): -22.1149 -22.1149 -22.0622 -22.0622 -21.2205 -21.2205 -21.2178 -21.2178 -20.8593 -20.8593 -20.8319 -20.8319 -20.7348 -20.7348 -20.7335 -20.7335 -20.1563 -20.1563 -20.1175 -20.1175 -19.9546 -19.9546 -19.9440 -19.9440 -12.3948 -12.3948 -11.8445 -11.8445 -9.7608 -9.7608 -9.1764 -9.1764 -7.1653 -7.1653 -7.0333 -7.0333 -4.3866 -4.3866 -4.2767 -4.2767 -4.0765 -4.0765 -4.0469 -4.0469 -3.9040 -3.9040 -3.8716 -3.8716 -3.2453 -3.2453 -2.9395 -2.9395 -2.5250 -2.5250 -2.4473 -2.4473 -2.4304 -2.4304 -2.3247 -2.3247 -2.2977 -2.2977 -2.1230 -2.1230 -2.0811 -2.0811 -1.8151 -1.8151 -1.7896 -1.7896 -1.6898 -1.6898 -1.6856 -1.6856 -1.6097 -1.6097 -1.5426 -1.5426 -1.3983 -1.3983 -1.3686 -1.3686 -1.3532 -1.3532 -1.2863 -1.2863 -1.2801 -1.2801 -1.2232 -1.2232 -1.1298 -1.1298 -1.1170 -1.1170 -1.0444 -1.0444 -0.9855 -0.9855 -0.7159 -0.7159 -0.6475 -0.6475 -0.6065 -0.6065 -0.5479 -0.5479 -0.4914 -0.4914 -0.4547 -0.4547 -0.3205 -0.3205 -0.0342 -0.0342 0.0127 0.0127 0.6638 0.6638 0.8581 0.8581 1.5490 1.5490 2.5156 2.5156 3.8124 3.8124 4.2090 4.2090 6.0859 6.0859 6.8443 6.8443 8.7265 8.7265 9.0850 9.0850 9.4047 9.4047 9.4607 9.4607 9.7623 9.7623 10.0554 10.0554 10.1561 10.1561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2551 ( 15170 PWs) bands (ev): -22.1025 -22.1025 -22.0753 -22.0753 -21.2314 -21.2314 -21.2055 -21.2055 -20.8524 -20.8524 -20.8385 -20.8385 -20.7401 -20.7401 -20.7299 -20.7299 -20.1469 -20.1469 -20.1264 -20.1264 -19.9519 -19.9519 -19.9464 -19.9464 -12.3918 -12.3918 -11.8462 -11.8462 -9.7685 -9.7685 -9.1765 -9.1765 -7.1151 -7.1151 -7.0466 -7.0466 -4.4501 -4.4501 -4.3480 -4.3480 -4.1260 -4.1260 -4.0719 -4.0719 -3.9029 -3.9029 -3.8817 -3.8817 -3.1737 -3.1737 -2.7752 -2.7752 -2.5533 -2.5533 -2.4842 -2.4842 -2.4287 -2.4287 -2.2497 -2.2497 -2.1877 -2.1877 -2.1086 -2.1086 -2.0223 -2.0223 -1.8193 -1.8193 -1.7929 -1.7929 -1.7510 -1.7510 -1.6374 -1.6374 -1.6217 -1.6217 -1.5669 -1.5669 -1.5117 -1.5117 -1.4300 -1.4300 -1.3482 -1.3482 -1.3045 -1.3045 -1.2514 -1.2514 -1.1787 -1.1787 -1.1247 -1.1247 -1.1009 -1.1009 -1.0273 -1.0273 -0.9992 -0.9992 -0.7587 -0.7587 -0.6808 -0.6808 -0.6136 -0.6136 -0.5351 -0.5351 -0.4788 -0.4788 -0.4561 -0.4561 -0.3895 -0.3895 -0.0078 -0.0078 0.0260 0.0260 0.6161 0.6161 0.9112 0.9112 1.5137 1.5137 2.4851 2.4851 3.7561 3.7561 4.1997 4.1997 6.4248 6.4248 6.8166 6.8166 8.7583 8.7583 8.9774 8.9774 9.4439 9.4439 9.5784 9.5784 9.6520 9.6520 9.9632 9.9632 10.1471 10.1471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.0546 ( 15177 PWs) bands (ev): -22.1082 -22.1082 -22.0693 -22.0693 -21.2207 -21.2207 -21.2171 -21.2171 -20.8532 -20.8532 -20.8386 -20.8386 -20.7348 -20.7348 -20.7338 -20.7338 -20.1464 -20.1464 -20.1270 -20.1270 -19.9519 -19.9519 -19.9466 -19.9466 -12.3894 -12.3894 -11.8493 -11.8493 -9.7735 -9.7735 -9.1624 -9.1624 -7.1409 -7.1409 -7.0488 -7.0488 -4.3744 -4.3744 -4.3087 -4.3087 -4.1214 -4.1214 -4.0944 -4.0944 -3.9271 -3.9271 -3.8397 -3.8397 -3.2129 -3.2129 -2.8270 -2.8270 -2.5856 -2.5856 -2.5071 -2.5071 -2.4761 -2.4761 -2.3687 -2.3687 -2.2078 -2.2078 -2.0686 -2.0686 -2.0398 -2.0398 -1.8127 -1.8127 -1.7751 -1.7751 -1.6682 -1.6682 -1.6406 -1.6406 -1.6014 -1.6014 -1.5647 -1.5647 -1.5072 -1.5072 -1.4636 -1.4636 -1.3304 -1.3304 -1.2654 -1.2654 -1.2011 -1.2011 -1.1570 -1.1570 -1.1109 -1.1109 -1.0683 -1.0683 -1.0209 -1.0209 -0.9804 -0.9804 -0.7163 -0.7163 -0.6838 -0.6838 -0.6046 -0.6046 -0.5668 -0.5668 -0.4679 -0.4679 -0.4329 -0.4329 -0.3830 -0.3830 -0.0559 -0.0559 -0.0265 -0.0265 0.5768 0.5768 0.8878 0.8878 1.5103 1.5103 2.5090 2.5090 3.7531 3.7531 4.2270 4.2270 6.4032 6.4032 6.7688 6.7688 8.7239 8.7239 8.9237 8.9237 9.2592 9.2592 9.5931 9.5931 9.7255 9.7255 9.8290 9.8290 10.3740 10.3740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493 0.2005 ( 15160 PWs) bands (ev): -22.1060 -22.1060 -22.0711 -22.0711 -21.2329 -21.2329 -21.2059 -21.2059 -20.8593 -20.8593 -20.8303 -20.8303 -20.7406 -20.7406 -20.7292 -20.7292 -20.1538 -20.1538 -20.1199 -20.1199 -19.9549 -19.9549 -19.9436 -19.9436 -12.3879 -12.3879 -11.8487 -11.8487 -9.7862 -9.7862 -9.1532 -9.1532 -7.1104 -7.1104 -7.0577 -7.0577 -4.4714 -4.4714 -4.3841 -4.3841 -4.1164 -4.1164 -4.0705 -4.0705 -3.9319 -3.9319 -3.8691 -3.8691 -3.1355 -3.1355 -2.7038 -2.7038 -2.5798 -2.5798 -2.4206 -2.4206 -2.3863 -2.3863 -2.2792 -2.2792 -2.2104 -2.2104 -2.0917 -2.0917 -1.9968 -1.9968 -1.8831 -1.8831 -1.7739 -1.7739 -1.7427 -1.7427 -1.6813 -1.6813 -1.6273 -1.6273 -1.5478 -1.5478 -1.5113 -1.5113 -1.4763 -1.4763 -1.3991 -1.3991 -1.3190 -1.3190 -1.1955 -1.1955 -1.1289 -1.1289 -1.1017 -1.1017 -1.0795 -1.0795 -1.0313 -1.0313 -1.0019 -1.0019 -0.7785 -0.7785 -0.6861 -0.6861 -0.6440 -0.6440 -0.5245 -0.5245 -0.4960 -0.4960 -0.4716 -0.4716 -0.4236 -0.4236 -0.0268 -0.0268 0.0184 0.0184 0.6785 0.6785 0.9239 0.9239 1.4944 1.4944 2.4921 2.4921 3.6564 3.6564 4.2879 4.2879 6.5621 6.5621 6.7095 6.7095 8.6248 8.6248 9.0406 9.0406 9.1679 9.1679 9.4118 9.4118 9.5572 9.5572 9.7470 9.7470 10.3424 10.3424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.3097 ( 15157 PWs) bands (ev): -22.0983 -22.0983 -22.0793 -22.0793 -21.2321 -21.2321 -21.2055 -21.2055 -20.8532 -20.8532 -20.8374 -20.8374 -20.7406 -20.7406 -20.7294 -20.7294 -20.1441 -20.1441 -20.1292 -20.1292 -19.9522 -19.9522 -19.9461 -19.9461 -12.3871 -12.3871 -11.8499 -11.8499 -9.7839 -9.7839 -9.1575 -9.1575 -7.1001 -7.1001 -7.0603 -7.0603 -4.4487 -4.4487 -4.3980 -4.3980 -4.1343 -4.1343 -4.0770 -4.0770 -3.9276 -3.9276 -3.8750 -3.8750 -3.1359 -3.1359 -2.7277 -2.7277 -2.5596 -2.5596 -2.4572 -2.4572 -2.3692 -2.3692 -2.3056 -2.3056 -2.1720 -2.1720 -2.1353 -2.1353 -2.0288 -2.0288 -1.8501 -1.8501 -1.7689 -1.7689 -1.7502 -1.7502 -1.7114 -1.7114 -1.5647 -1.5647 -1.5340 -1.5340 -1.4903 -1.4903 -1.4402 -1.4402 -1.3247 -1.3247 -1.2571 -1.2571 -1.2234 -1.2234 -1.1752 -1.1752 -1.1381 -1.1381 -1.1019 -1.1019 -1.0566 -1.0566 -0.9777 -0.9777 -0.7889 -0.7889 -0.6632 -0.6632 -0.6120 -0.6120 -0.5539 -0.5539 -0.5083 -0.5083 -0.4693 -0.4693 -0.4013 -0.4013 -0.0382 -0.0382 0.0121 0.0121 0.6077 0.6077 0.9331 0.9331 1.4868 1.4868 2.4792 2.4792 3.6848 3.6848 4.2671 4.2671 6.5028 6.5028 6.8883 6.8883 8.6465 8.6465 8.8806 8.8806 9.3232 9.3232 9.4771 9.4771 9.6738 9.6738 9.7470 9.7470 10.2818 10.2818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0442-0.0393 ( 15171 PWs) bands (ev): -22.1114 -22.1114 -22.0609 -22.0609 -21.2211 -21.2211 -21.2194 -21.2194 -20.8584 -20.8584 -20.8332 -20.8332 -20.7394 -20.7394 -20.7310 -20.7310 -20.1605 -20.1605 -20.1172 -20.1172 -19.9541 -19.9541 -19.9428 -19.9428 -12.3829 -12.3829 -11.8366 -11.8366 -9.7917 -9.7917 -9.1890 -9.1890 -7.1314 -7.1314 -7.0323 -7.0323 -4.4763 -4.4763 -4.3170 -4.3170 -4.0870 -4.0870 -4.0556 -4.0556 -3.9091 -3.9091 -3.8664 -3.8664 -3.2151 -3.2151 -2.8095 -2.8095 -2.5426 -2.5426 -2.4597 -2.4597 -2.3770 -2.3770 -2.3512 -2.3512 -2.1639 -2.1639 -2.0830 -2.0830 -2.0269 -2.0269 -1.8762 -1.8762 -1.8026 -1.8026 -1.7055 -1.7055 -1.6769 -1.6769 -1.6285 -1.6285 -1.5825 -1.5825 -1.5177 -1.5177 -1.4821 -1.4821 -1.3307 -1.3307 -1.2787 -1.2787 -1.1874 -1.1874 -1.1768 -1.1768 -1.1219 -1.1219 -1.0962 -1.0962 -1.0255 -1.0255 -0.9895 -0.9895 -0.7302 -0.7302 -0.6881 -0.6881 -0.6273 -0.6273 -0.5589 -0.5589 -0.4881 -0.4881 -0.4358 -0.4358 -0.4172 -0.4172 -0.1107 -0.1107 -0.0123 -0.0123 0.6420 0.6420 0.9981 0.9981 1.7213 1.7213 2.5200 2.5200 3.7459 3.7459 4.2428 4.2428 6.4228 6.4228 6.8375 6.8375 8.7340 8.7340 8.9432 8.9432 9.0379 9.0379 9.4694 9.4694 9.6069 9.6069 10.1353 10.1353 10.3600 10.3600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0442 0.2158 ( 15155 PWs) bands (ev): -22.1004 -22.1004 -22.0724 -22.0724 -21.2320 -21.2320 -21.2072 -21.2072 -20.8528 -20.8528 -20.8384 -20.8384 -20.7378 -20.7378 -20.7346 -20.7346 -20.1496 -20.1496 -20.1276 -20.1276 -19.9579 -19.9579 -19.9386 -19.9386 -12.3813 -12.3813 -11.8376 -11.8376 -9.7964 -9.7964 -9.1902 -9.1902 -7.0838 -7.0838 -7.0540 -7.0540 -4.4844 -4.4844 -4.3760 -4.3760 -4.1166 -4.1166 -4.0550 -4.0550 -3.9103 -3.9103 -3.8731 -3.8731 -3.1729 -3.1729 -2.6984 -2.6984 -2.5588 -2.5588 -2.5068 -2.5068 -2.3991 -2.3991 -2.1774 -2.1774 -2.1439 -2.1439 -2.0670 -2.0670 -2.0377 -2.0377 -1.9165 -1.9165 -1.8782 -1.8782 -1.8034 -1.8034 -1.7409 -1.7409 -1.6257 -1.6257 -1.5818 -1.5818 -1.5288 -1.5288 -1.4370 -1.4370 -1.3227 -1.3227 -1.2835 -1.2835 -1.1916 -1.1916 -1.1807 -1.1807 -1.1467 -1.1467 -1.0838 -1.0838 -1.0050 -1.0050 -0.9746 -0.9746 -0.7601 -0.7601 -0.6677 -0.6677 -0.6146 -0.6146 -0.5549 -0.5549 -0.5005 -0.5005 -0.4581 -0.4581 -0.3853 -0.3853 -0.0878 -0.0878 0.0370 0.0370 0.6228 0.6228 1.0520 1.0520 1.6816 1.6816 2.4823 2.4823 3.7004 3.7004 4.2394 4.2394 6.5716 6.5716 6.7652 6.7652 8.7365 8.7365 8.9357 8.9357 9.2166 9.2166 9.7131 9.7131 9.7548 9.7548 9.9616 9.9616 10.3295 10.3295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0442-0.2944 ( 15157 PWs) bands (ev): -22.0989 -22.0989 -22.0739 -22.0739 -21.2328 -21.2328 -21.2063 -21.2063 -20.8512 -20.8512 -20.8402 -20.8402 -20.7419 -20.7419 -20.7303 -20.7303 -20.1517 -20.1517 -20.1256 -20.1256 -19.9540 -19.9540 -19.9426 -19.9426 -12.3818 -12.3818 -11.8365 -11.8365 -9.7887 -9.7887 -9.1932 -9.1932 -7.1244 -7.1244 -7.0550 -7.0550 -4.3902 -4.3902 -4.2848 -4.2848 -4.1308 -4.1308 -4.0542 -4.0542 -3.9065 -3.9065 -3.8808 -3.8808 -3.2041 -3.2041 -2.8763 -2.8763 -2.5690 -2.5690 -2.5206 -2.5206 -2.4184 -2.4184 -2.2911 -2.2911 -2.2080 -2.2080 -2.1268 -2.1268 -2.0349 -2.0349 -1.8246 -1.8246 -1.7949 -1.7949 -1.7366 -1.7366 -1.5868 -1.5868 -1.5702 -1.5702 -1.5289 -1.5289 -1.4719 -1.4719 -1.4565 -1.4565 -1.3448 -1.3448 -1.2957 -1.2957 -1.2229 -1.2229 -1.2026 -1.2026 -1.1199 -1.1199 -1.0838 -1.0838 -1.0401 -1.0401 -0.9663 -0.9663 -0.7451 -0.7451 -0.6762 -0.6762 -0.6430 -0.6430 -0.5699 -0.5699 -0.5266 -0.5266 -0.4825 -0.4825 -0.4044 -0.4044 -0.1057 -0.1057 0.0214 0.0214 0.6335 0.6335 1.0477 1.0477 1.6785 1.6785 2.4830 2.4830 3.7872 3.7872 4.2120 4.2120 6.5810 6.5810 6.8156 6.8156 8.6695 8.6695 8.8410 8.8410 9.1052 9.1052 9.6292 9.6292 9.7634 9.7634 10.1588 10.1588 10.3314 10.3314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2050-0.0939 ( 15179 PWs) bands (ev): -22.1050 -22.1050 -22.0676 -22.0676 -21.2210 -21.2210 -21.2190 -21.2190 -20.8519 -20.8519 -20.8401 -20.8401 -20.7392 -20.7392 -20.7315 -20.7315 -20.1499 -20.1499 -20.1275 -20.1275 -19.9555 -19.9555 -19.9412 -19.9412 -12.3787 -12.3787 -11.8406 -11.8406 -9.8007 -9.8007 -9.1785 -9.1785 -7.1052 -7.1052 -7.0518 -7.0518 -4.4439 -4.4439 -4.3584 -4.3584 -4.1090 -4.1090 -4.0799 -4.0799 -3.9366 -3.9366 -3.8390 -3.8390 -3.1872 -3.1872 -2.7257 -2.7257 -2.6118 -2.6118 -2.5104 -2.5104 -2.4078 -2.4078 -2.3162 -2.3162 -2.1646 -2.1646 -2.0501 -2.0501 -1.9634 -1.9634 -1.8550 -1.8550 -1.8183 -1.8183 -1.7525 -1.7525 -1.6991 -1.6991 -1.6412 -1.6412 -1.5982 -1.5982 -1.5346 -1.5346 -1.4675 -1.4675 -1.3054 -1.3054 -1.2720 -1.2720 -1.2234 -1.2234 -1.1702 -1.1702 -1.1177 -1.1177 -1.0737 -1.0737 -1.0276 -1.0276 -0.9783 -0.9783 -0.7245 -0.7245 -0.6709 -0.6709 -0.6023 -0.6023 -0.5386 -0.5386 -0.4850 -0.4850 -0.4641 -0.4641 -0.4020 -0.4020 -0.1312 -0.1312 0.0183 0.0183 0.6072 0.6072 1.0273 1.0273 1.6775 1.6775 2.4950 2.4950 3.6951 3.6951 4.2644 4.2644 6.5809 6.5809 6.7669 6.7669 8.7228 8.7228 8.8889 8.8889 9.2331 9.2331 9.5617 9.5617 9.7999 9.7999 10.0267 10.0267 10.1566 10.1566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2050 0.1612 ( 15170 PWs) bands (ev): -22.1039 -22.1039 -22.0683 -22.0683 -21.2337 -21.2337 -21.2073 -21.2073 -20.8587 -20.8587 -20.8313 -20.8313 -20.7380 -20.7380 -20.7339 -20.7339 -20.1567 -20.1567 -20.1212 -20.1212 -19.9604 -19.9604 -19.9363 -19.9363 -12.3780 -12.3780 -11.8403 -11.8403 -9.8110 -9.8110 -9.1695 -9.1695 -7.0975 -7.0975 -7.0440 -7.0440 -4.5041 -4.5041 -4.3915 -4.3915 -4.1013 -4.1013 -4.0694 -4.0694 -3.9194 -3.9194 -3.8720 -3.8720 -3.1183 -3.1183 -2.6990 -2.6990 -2.5518 -2.5518 -2.4192 -2.4192 -2.3324 -2.3324 -2.2577 -2.2577 -2.2227 -2.2227 -2.1518 -2.1518 -1.9915 -1.9915 -1.9215 -1.9215 -1.8512 -1.8512 -1.8267 -1.8267 -1.7303 -1.7303 -1.5886 -1.5886 -1.5380 -1.5380 -1.5209 -1.5209 -1.4595 -1.4595 -1.3832 -1.3832 -1.3196 -1.3196 -1.2352 -1.2352 -1.1694 -1.1694 -1.1145 -1.1145 -1.0743 -1.0743 -1.0585 -1.0585 -0.9650 -0.9650 -0.7576 -0.7576 -0.6649 -0.6649 -0.5780 -0.5780 -0.5220 -0.5220 -0.4899 -0.4899 -0.4451 -0.4451 -0.4229 -0.4229 -0.0597 -0.0597 0.0015 0.0015 0.6767 0.6767 1.0698 1.0698 1.6549 1.6549 2.4983 2.4983 3.6201 3.6201 4.3143 4.3143 6.5091 6.5091 6.7169 6.7169 8.7739 8.7739 9.0246 9.0246 9.2180 9.2180 9.3599 9.3599 9.6548 9.6548 9.8245 9.8245 10.1241 10.1241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2050-0.3490 ( 15143 PWs) bands (ev): -22.0955 -22.0955 -22.0772 -22.0772 -21.2335 -21.2335 -21.2062 -21.2062 -20.8537 -20.8537 -20.8372 -20.8372 -20.7418 -20.7418 -20.7306 -20.7306 -20.1456 -20.1456 -20.1316 -20.1316 -19.9572 -19.9572 -19.9395 -19.9395 -12.3778 -12.3778 -11.8402 -11.8402 -9.8012 -9.8012 -9.1765 -9.1765 -7.1022 -7.1022 -7.0767 -7.0767 -4.4007 -4.4007 -4.3051 -4.3051 -4.1161 -4.1161 -4.0750 -4.0750 -3.9298 -3.9298 -3.8647 -3.8647 -3.1807 -3.1807 -2.7824 -2.7824 -2.5871 -2.5871 -2.5083 -2.5083 -2.4341 -2.4341 -2.3867 -2.3867 -2.1871 -2.1871 -2.1429 -2.1429 -1.9530 -1.9530 -1.8809 -1.8809 -1.7638 -1.7638 -1.7195 -1.7195 -1.6628 -1.6628 -1.6272 -1.6272 -1.5439 -1.5439 -1.4943 -1.4943 -1.4115 -1.4115 -1.3533 -1.3533 -1.2563 -1.2563 -1.2241 -1.2241 -1.1798 -1.1798 -1.1335 -1.1335 -1.1010 -1.1010 -1.0312 -1.0312 -0.9782 -0.9782 -0.7403 -0.7403 -0.6361 -0.6361 -0.6038 -0.6038 -0.5593 -0.5593 -0.4987 -0.4987 -0.4708 -0.4708 -0.4210 -0.4210 -0.0985 -0.0985 0.0037 0.0037 0.6104 0.6104 1.0733 1.0733 1.6433 1.6433 2.4888 2.4888 3.7219 3.7219 4.2599 4.2599 6.6057 6.6057 6.7463 6.7463 8.7416 8.7416 8.8906 8.8906 9.2179 9.2179 9.5121 9.5121 9.7362 9.7362 9.8912 9.8912 10.3523 10.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2935 0.0153 ( 15163 PWs) bands (ev): -22.1048 -22.1048 -22.0677 -22.0677 -21.2214 -21.2214 -21.2185 -21.2185 -20.8533 -20.8533 -20.8387 -20.8387 -20.7395 -20.7395 -20.7314 -20.7314 -20.1492 -20.1492 -20.1282 -20.1282 -19.9523 -19.9523 -19.9444 -19.9444 -12.3794 -12.3794 -11.8396 -11.8396 -9.7936 -9.7936 -9.1838 -9.1838 -7.1444 -7.1444 -7.0318 -7.0318 -4.4431 -4.4431 -4.3227 -4.3227 -4.0777 -4.0777 -4.0631 -4.0631 -3.9250 -3.9250 -3.8594 -3.8594 -3.1863 -3.1863 -2.8631 -2.8631 -2.6029 -2.6029 -2.4408 -2.4408 -2.3421 -2.3421 -2.2950 -2.2950 -2.2725 -2.2725 -2.1519 -2.1519 -2.0530 -2.0530 -1.9042 -1.9042 -1.7306 -1.7306 -1.6930 -1.6930 -1.6512 -1.6512 -1.6003 -1.6003 -1.5469 -1.5469 -1.4631 -1.4631 -1.4186 -1.4186 -1.3520 -1.3520 -1.2675 -1.2675 -1.2255 -1.2255 -1.1496 -1.1496 -1.1131 -1.1131 -1.0968 -1.0968 -1.0152 -1.0152 -0.9686 -0.9686 -0.7479 -0.7479 -0.6917 -0.6917 -0.6576 -0.6576 -0.5320 -0.5320 -0.4777 -0.4777 -0.4490 -0.4490 -0.4031 -0.4031 -0.1750 -0.1750 -0.0108 -0.0108 0.5855 0.5855 1.0178 1.0178 1.6833 1.6833 2.5006 2.5006 3.7671 3.7671 4.2334 4.2334 6.5852 6.5852 6.8283 6.8283 8.6151 8.6151 8.8149 8.8149 9.1488 9.1488 9.6203 9.6203 9.7034 9.7034 9.9779 9.9779 10.4452 10.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2935 0.2704 ( 15148 PWs) bands (ev): -22.0965 -22.0965 -22.0762 -22.0762 -21.2329 -21.2329 -21.2070 -21.2070 -20.8521 -20.8521 -20.8387 -20.8387 -20.7384 -20.7384 -20.7338 -20.7338 -20.1476 -20.1476 -20.1299 -20.1299 -19.9573 -19.9573 -19.9391 -19.9391 -12.3784 -12.3784 -11.8397 -11.8397 -9.8007 -9.8007 -9.1810 -9.1810 -7.1028 -7.1028 -7.0520 -7.0520 -4.4641 -4.4641 -4.3748 -4.3748 -4.1106 -4.1106 -4.0612 -4.0612 -3.9049 -3.9049 -3.8824 -3.8824 -3.1442 -3.1442 -2.7753 -2.7753 -2.5959 -2.5959 -2.4202 -2.4202 -2.3880 -2.3880 -2.2517 -2.2517 -2.2001 -2.2001 -2.1053 -2.1053 -2.0093 -2.0093 -1.9047 -1.9047 -1.7908 -1.7908 -1.7582 -1.7582 -1.6882 -1.6882 -1.6334 -1.6334 -1.5899 -1.5899 -1.4936 -1.4936 -1.4486 -1.4486 -1.3520 -1.3520 -1.2850 -1.2850 -1.1918 -1.1918 -1.1839 -1.1839 -1.1276 -1.1276 -1.0415 -1.0415 -1.0128 -1.0128 -0.9896 -0.9896 -0.7777 -0.7777 -0.6706 -0.6706 -0.6242 -0.6242 -0.5578 -0.5578 -0.5264 -0.5264 -0.4670 -0.4670 -0.3980 -0.3980 -0.0947 -0.0947 0.0096 0.0096 0.6439 0.6439 1.0640 1.0640 1.6545 1.6545 2.4733 2.4733 3.7113 3.7113 4.2534 4.2534 6.6271 6.6271 6.7755 6.7755 8.6998 8.6998 8.8506 8.8506 9.1565 9.1565 9.5632 9.5632 9.6873 9.6873 9.8276 9.8276 10.4475 10.4475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2935-0.2397 ( 15161 PWs) bands (ev): -22.1027 -22.1027 -22.0695 -22.0695 -21.2344 -21.2344 -21.2065 -21.2065 -20.8586 -20.8586 -20.8315 -20.8315 -20.7422 -20.7422 -20.7297 -20.7297 -20.1576 -20.1576 -20.1202 -20.1202 -19.9553 -19.9553 -19.9413 -19.9413 -12.3791 -12.3791 -11.8383 -11.8383 -9.7963 -9.7963 -9.1780 -9.1780 -7.1458 -7.1458 -7.0566 -7.0566 -4.4173 -4.4173 -4.2685 -4.2685 -4.0896 -4.0896 -4.0428 -4.0428 -3.9182 -3.9182 -3.8670 -3.8670 -3.1665 -3.1665 -2.9464 -2.9464 -2.6039 -2.6039 -2.4526 -2.4526 -2.4014 -2.4014 -2.3285 -2.3285 -2.2498 -2.2498 -2.0787 -2.0787 -1.9876 -1.9876 -1.8841 -1.8841 -1.7968 -1.7968 -1.7236 -1.7236 -1.6579 -1.6579 -1.5986 -1.5986 -1.5139 -1.5139 -1.4793 -1.4793 -1.4274 -1.4274 -1.3954 -1.3954 -1.2660 -1.2660 -1.2044 -1.2044 -1.1714 -1.1714 -1.1140 -1.1140 -1.0571 -1.0571 -0.9943 -0.9943 -0.9645 -0.9645 -0.7659 -0.7659 -0.6846 -0.6846 -0.6447 -0.6447 -0.5583 -0.5583 -0.5381 -0.5381 -0.4690 -0.4690 -0.4133 -0.4133 -0.1181 -0.1181 -0.0260 -0.0260 0.6521 0.6521 1.0557 1.0557 1.6519 1.6519 2.5112 2.5112 3.7637 3.7637 4.2546 4.2546 6.6415 6.6415 6.7222 6.7222 8.5751 8.5751 8.8765 8.8765 9.0650 9.0650 9.3781 9.3781 9.5688 9.5688 10.0109 10.0109 10.4523 10.4523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0885 0.0786 ( 15196 PWs) bands (ev): -22.1077 -22.1077 -22.0596 -22.0596 -21.2221 -21.2221 -21.2206 -21.2206 -20.8575 -20.8575 -20.8347 -20.8347 -20.7421 -20.7421 -20.7303 -20.7303 -20.1646 -20.1646 -20.1171 -20.1171 -19.9535 -19.9535 -19.9417 -19.9417 -12.3708 -12.3708 -11.8286 -11.8286 -9.8225 -9.8225 -9.2018 -9.2018 -7.0900 -7.0900 -7.0385 -7.0385 -4.5572 -4.5572 -4.3618 -4.3618 -4.0725 -4.0725 -4.0698 -4.0698 -3.9117 -3.9117 -3.8685 -3.8685 -3.2002 -3.2002 -2.6881 -2.6881 -2.6007 -2.6007 -2.4945 -2.4945 -2.2932 -2.2932 -2.2309 -2.2309 -2.1166 -2.1166 -2.0552 -2.0552 -1.9020 -1.9020 -1.8961 -1.8961 -1.8284 -1.8284 -1.7630 -1.7630 -1.7152 -1.7152 -1.6907 -1.6907 -1.6094 -1.6094 -1.5697 -1.5697 -1.4838 -1.4838 -1.4129 -1.4129 -1.2053 -1.2053 -1.1652 -1.1652 -1.1369 -1.1369 -1.1090 -1.1090 -1.0906 -1.0906 -1.0026 -1.0026 -0.9806 -0.9806 -0.8700 -0.8700 -0.7254 -0.7254 -0.6092 -0.6092 -0.5440 -0.5440 -0.5319 -0.5319 -0.4651 -0.4651 -0.4112 -0.4112 -0.2241 -0.2241 -0.0044 -0.0044 0.6296 0.6296 1.1298 1.1298 1.8916 1.8916 2.5263 2.5263 3.7056 3.7056 4.2761 4.2761 6.7663 6.7663 6.8402 6.8402 8.6945 8.6945 8.8374 8.8374 8.9692 8.9692 9.5068 9.5068 9.7382 9.7382 9.9949 9.9949 10.1057 10.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0885 0.3336 ( 15175 PWs) bands (ev): -22.0968 -22.0968 -22.0711 -22.0711 -21.2336 -21.2336 -21.2079 -21.2079 -20.8516 -20.8516 -20.8401 -20.8401 -20.7402 -20.7402 -20.7342 -20.7342 -20.1542 -20.1542 -20.1270 -20.1270 -19.9582 -19.9582 -19.9366 -19.9366 -12.3711 -12.3711 -11.8278 -11.8278 -9.8166 -9.8166 -9.2071 -9.2071 -7.0900 -7.0900 -7.0653 -7.0653 -4.4343 -4.4343 -4.3062 -4.3062 -4.0941 -4.0941 -4.0733 -4.0733 -3.9045 -3.9045 -3.8790 -3.8790 -3.1984 -3.1984 -2.7599 -2.7599 -2.6085 -2.6085 -2.5639 -2.5639 -2.3923 -2.3923 -2.2974 -2.2974 -2.1340 -2.1340 -2.0583 -2.0583 -1.9872 -1.9872 -1.9421 -1.9421 -1.8350 -1.8350 -1.8098 -1.8098 -1.7001 -1.7001 -1.6121 -1.6121 -1.5285 -1.5285 -1.4815 -1.4815 -1.4311 -1.4311 -1.3174 -1.3174 -1.2839 -1.2839 -1.2136 -1.2136 -1.1728 -1.1728 -1.1121 -1.1121 -1.0821 -1.0821 -0.9956 -0.9956 -0.9586 -0.9586 -0.7690 -0.7690 -0.7054 -0.7054 -0.6240 -0.6240 -0.5918 -0.5918 -0.5465 -0.5465 -0.4736 -0.4736 -0.3847 -0.3847 -0.1824 -0.1824 0.0346 0.0346 0.6470 0.6470 1.1737 1.1737 1.8428 1.8428 2.4857 2.4857 3.7526 3.7526 4.2455 4.2455 6.6990 6.6990 6.7680 6.7680 8.7537 8.7537 8.9156 8.9156 9.2324 9.2324 9.4655 9.4655 9.8196 9.8196 10.0964 10.0964 10.1713 10.1714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3378 0.0240 ( 15151 PWs) bands (ev): -22.1015 -22.1015 -22.0661 -22.0661 -21.2215 -21.2215 -21.2207 -21.2207 -20.8521 -20.8521 -20.8403 -20.8403 -20.7419 -20.7419 -20.7311 -20.7311 -20.1526 -20.1526 -20.1287 -20.1287 -19.9552 -19.9552 -19.9398 -19.9398 -12.3686 -12.3686 -11.8308 -11.8308 -9.8208 -9.8208 -9.2001 -9.2001 -7.1095 -7.1095 -7.0338 -7.0338 -4.5014 -4.5014 -4.3705 -4.3705 -4.0692 -4.0692 -4.0570 -4.0570 -3.9282 -3.9282 -3.8572 -3.8572 -3.1749 -3.1749 -2.7581 -2.7581 -2.6259 -2.6259 -2.5029 -2.5029 -2.3125 -2.3125 -2.2073 -2.2073 -2.1629 -2.1629 -2.1193 -2.1193 -1.9991 -1.9991 -1.8824 -1.8824 -1.8062 -1.8062 -1.7573 -1.7573 -1.7208 -1.7208 -1.6699 -1.6699 -1.5557 -1.5557 -1.4659 -1.4659 -1.4344 -1.4344 -1.3546 -1.3546 -1.2755 -1.2755 -1.2305 -1.2305 -1.1803 -1.1803 -1.1308 -1.1308 -1.0842 -1.0842 -1.0317 -1.0317 -0.9706 -0.9706 -0.7391 -0.7391 -0.7135 -0.7135 -0.6614 -0.6614 -0.5242 -0.5242 -0.5173 -0.5173 -0.4428 -0.4428 -0.4080 -0.4080 -0.2166 -0.2166 0.0134 0.0134 0.6273 0.6273 1.1439 1.1439 1.8439 1.8439 2.4912 2.4912 3.7334 3.7334 4.2625 4.2625 6.7067 6.7067 6.8594 6.8594 8.7813 8.7813 8.9042 8.9042 9.2393 9.2393 9.4291 9.4291 9.7849 9.7849 9.9875 9.9875 10.1819 10.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3378 0.2790 ( 15170 PWs) bands (ev): -22.1006 -22.1006 -22.0667 -22.0667 -21.2353 -21.2353 -21.2079 -21.2079 -20.8579 -20.8579 -20.8325 -20.8325 -20.7402 -20.7402 -20.7337 -20.7337 -20.1605 -20.1605 -20.1216 -20.1216 -19.9601 -19.9601 -19.9346 -19.9346 -12.3691 -12.3691 -11.8298 -11.8298 -9.8214 -9.8214 -9.1944 -9.1944 -7.1318 -7.1318 -7.0436 -7.0436 -4.4548 -4.4548 -4.2732 -4.2732 -4.0749 -4.0749 -4.0414 -4.0414 -3.9077 -3.9077 -3.8685 -3.8685 -3.1531 -3.1531 -2.9301 -2.9301 -2.5397 -2.5397 -2.4669 -2.4669 -2.4025 -2.4025 -2.3460 -2.3460 -2.2552 -2.2552 -2.0849 -2.0849 -2.0733 -2.0733 -1.8916 -1.8916 -1.8240 -1.8240 -1.7271 -1.7271 -1.6779 -1.6779 -1.5817 -1.5817 -1.5415 -1.5415 -1.4929 -1.4929 -1.4361 -1.4361 -1.3573 -1.3573 -1.3031 -1.3031 -1.2447 -1.2447 -1.1782 -1.1782 -1.1068 -1.1068 -1.0650 -1.0650 -1.0334 -1.0334 -0.9379 -0.9379 -0.7326 -0.7326 -0.6565 -0.6565 -0.6158 -0.6158 -0.5615 -0.5615 -0.5254 -0.5254 -0.4406 -0.4406 -0.4079 -0.4079 -0.1281 -0.1281 -0.0470 -0.0470 0.6550 0.6550 1.1841 1.1841 1.8067 1.8067 2.5205 2.5205 3.7460 3.7460 4.2803 4.2803 6.5539 6.5539 6.7409 6.7409 8.7826 8.7826 8.9224 8.9224 9.2818 9.2818 9.4534 9.4534 9.5957 9.5957 9.8384 9.8384 10.0499 10.0499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3378-0.2311 ( 15177 PWs) bands (ev): -22.0937 -22.0937 -22.0741 -22.0741 -21.2344 -21.2344 -21.2078 -21.2078 -20.8526 -20.8526 -20.8385 -20.8385 -20.7397 -20.7397 -20.7347 -20.7347 -20.1491 -20.1491 -20.1323 -20.1323 -19.9597 -19.9597 -19.9350 -19.9350 -12.3690 -12.3690 -11.8299 -11.8299 -9.8182 -9.8182 -9.1999 -9.1999 -7.1200 -7.1200 -7.0521 -7.0521 -4.4122 -4.4122 -4.3002 -4.3002 -4.0882 -4.0882 -4.0400 -4.0400 -3.9160 -3.9160 -3.8634 -3.8634 -3.2087 -3.2087 -2.8467 -2.8467 -2.6122 -2.6122 -2.5409 -2.5409 -2.4266 -2.4266 -2.2729 -2.2729 -2.1420 -2.1420 -2.0474 -2.0474 -2.0166 -2.0166 -1.9203 -1.9203 -1.8228 -1.8228 -1.7931 -1.7931 -1.7235 -1.7235 -1.5949 -1.5949 -1.5696 -1.5696 -1.4953 -1.4953 -1.4551 -1.4551 -1.3883 -1.3883 -1.2546 -1.2546 -1.2200 -1.2200 -1.1439 -1.1439 -1.1189 -1.1189 -1.0624 -1.0624 -1.0055 -1.0055 -0.9807 -0.9807 -0.7204 -0.7204 -0.6477 -0.6477 -0.6230 -0.6230 -0.5598 -0.5598 -0.5187 -0.5187 -0.4593 -0.4593 -0.4164 -0.4164 -0.1450 -0.1450 0.0028 0.0028 0.6498 0.6498 1.1874 1.1874 1.8033 1.8033 2.4871 2.4871 3.7604 3.7604 4.2558 4.2558 6.6112 6.6112 6.7428 6.7428 8.8877 8.8877 8.9500 8.9500 9.3467 9.3467 9.4079 9.4079 9.5952 9.5952 9.8866 9.8866 10.3124 10.3124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.1648 ev ! total energy = -758.10089254 Ry Harris-Foulkes estimate = -758.10089253 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -478.95203383 Ry hartree contribution = 303.42290008 Ry xc contribution = -203.44716437 Ry ewald contribution = -379.12459442 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 71 iterations Writing output data file SbxIF3x2.save init_run : 4.15s CPU 4.29s WALL ( 1 calls) electrons : 896.08s CPU 905.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 3.53s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 761.88s CPU 769.48s WALL ( 71 calls) sum_band : 120.80s CPU 122.25s WALL ( 71 calls) v_of_rho : 0.80s CPU 0.80s WALL ( 72 calls) v_h : 0.06s CPU 0.07s WALL ( 72 calls) v_xc : 0.73s CPU 0.73s WALL ( 72 calls) newd : 11.47s CPU 11.53s WALL ( 72 calls) mix_rho : 0.72s CPU 0.73s WALL ( 71 calls) Called by c_bands: init_us_2 : 1.87s CPU 1.92s WALL ( 2717 calls) cegterg : 735.74s CPU 742.96s WALL ( 1349 calls) Called by sum_band: sum_band:bec : 12.30s CPU 12.32s WALL ( 1349 calls) addusdens : 9.02s CPU 9.00s WALL ( 71 calls) Called by *egterg: h_psi : 462.84s CPU 469.66s WALL ( 4358 calls) s_psi : 50.51s CPU 50.39s WALL ( 4358 calls) g_psi : 0.90s CPU 0.88s WALL ( 2990 calls) cdiaghg : 125.98s CPU 126.30s WALL ( 4339 calls) cegterg:over : 37.10s CPU 37.06s WALL ( 2990 calls) cegterg:upda : 24.57s CPU 24.72s WALL ( 2990 calls) cegterg:last : 11.63s CPU 11.73s WALL ( 1349 calls) cdiaghg:chol : 5.70s CPU 6.01s WALL ( 4339 calls) cdiaghg:inve : 4.84s CPU 4.61s WALL ( 4339 calls) cdiaghg:para : 9.02s CPU 9.08s WALL ( 8678 calls) Called by h_psi: h_psi:vloc : 368.56s CPU 375.13s WALL ( 4358 calls) h_psi:vnl : 93.17s CPU 93.42s WALL ( 4358 calls) add_vuspsi : 46.89s CPU 47.13s WALL ( 4358 calls) General routines calbec : 64.52s CPU 64.58s WALL ( 5707 calls) fft : 1.85s CPU 1.90s WALL ( 2216 calls) ffts : 0.21s CPU 0.21s WALL ( 572 calls) fftw : 418.06s CPU 425.67s WALL ( 2379452 calls) interpolate : 0.71s CPU 0.72s WALL ( 572 calls) Parallel routines fft_scatter : 261.85s CPU 266.58s WALL ( 2382240 calls) PWSCF : 15m 9.92s CPU 15m21.40s WALL This run was terminated on: 18: 3: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=