Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:54:23 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 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 80 80 22 4083 4083 599 Max 81 81 23 4089 4089 603 Sum 2905 2905 815 147107 147107 21641 bravais-lattice index = 14 lattice parameter (alat) = 10.1648 a.u. unit-cell volume = 1041.7135 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.164752 celldm(2)= 1.000000 celldm(3)= 1.216444 celldm(4)= 0.272475 celldm(5)= 0.272475 celldm(6)= 0.512609 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.512609 0.858622 0.000000 ) a(3) = ( 0.331451 0.188146 1.155196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.597013 -0.189687 ) b(2) = ( 0.000000 1.164657 -0.189687 ) b(3) = ( 0.000000 0.000000 0.865654 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2164134), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4328269), wk = 0.0100000 k( 4) = ( 0.0000000 0.2329313 -0.0379373), wk = 0.0200000 k( 5) = ( 0.0000000 0.2329313 0.1784761), wk = 0.0200000 k( 6) = ( 0.0000000 0.2329313 -0.4707642), wk = 0.0200000 k( 7) = ( 0.0000000 0.2329313 -0.2543508), wk = 0.0200000 k( 8) = ( 0.0000000 0.4658626 -0.0758746), wk = 0.0200000 k( 9) = ( 0.0000000 0.4658626 0.1405388), wk = 0.0200000 k( 10) = ( 0.0000000 0.4658626 -0.5087015), wk = 0.0200000 k( 11) = ( 0.0000000 0.4658626 -0.2922881), wk = 0.0200000 k( 12) = ( 0.2000000 -0.1194027 -0.0379373), wk = 0.0200000 k( 13) = ( 0.2000000 -0.1194027 0.1784761), wk = 0.0200000 k( 14) = ( 0.2000000 -0.1194027 -0.4707642), wk = 0.0200000 k( 15) = ( 0.2000000 -0.1194027 -0.2543508), wk = 0.0200000 k( 16) = ( 0.2000000 0.1135287 -0.0758746), wk = 0.0200000 k( 17) = ( 0.2000000 0.1135287 0.1405388), wk = 0.0200000 k( 18) = ( 0.2000000 0.1135287 -0.5087015), wk = 0.0200000 k( 19) = ( 0.2000000 0.1135287 -0.2922881), wk = 0.0200000 k( 20) = ( 0.2000000 0.3464600 -0.1138119), wk = 0.0200000 k( 21) = ( 0.2000000 0.3464600 0.1026015), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464600 -0.5466388), wk = 0.0200000 k( 23) = ( 0.2000000 0.3464600 -0.3302254), wk = 0.0200000 k( 24) = ( 0.2000000 -0.5852653 0.0379373), wk = 0.0200000 k( 25) = ( 0.2000000 -0.5852653 0.2543508), wk = 0.0200000 k( 26) = ( 0.2000000 -0.5852653 -0.3948896), wk = 0.0200000 k( 27) = ( 0.2000000 -0.5852653 -0.1784761), wk = 0.0200000 k( 28) = ( 0.2000000 -0.3523340 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.3523340 0.2164134), wk = 0.0200000 k( 30) = ( 0.2000000 -0.3523340 -0.4328269), wk = 0.0200000 k( 31) = ( 0.2000000 -0.3523340 -0.2164134), wk = 0.0200000 k( 32) = ( 0.4000000 -0.2388053 -0.0758746), wk = 0.0200000 k( 33) = ( 0.4000000 -0.2388053 0.1405388), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2388053 -0.5087015), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2388053 -0.2922881), wk = 0.0200000 k( 36) = ( 0.4000000 -0.0058740 -0.1138119), wk = 0.0200000 k( 37) = ( 0.4000000 -0.0058740 0.1026015), wk = 0.0200000 k( 38) = ( 0.4000000 -0.0058740 -0.5466388), wk = 0.0200000 k( 39) = ( 0.4000000 -0.0058740 -0.3302254), wk = 0.0200000 k( 40) = ( 0.4000000 0.2270573 -0.1517492), wk = 0.0200000 k( 41) = ( 0.4000000 0.2270573 0.0646642), wk = 0.0200000 k( 42) = ( 0.4000000 0.2270573 -0.5845761), wk = 0.0200000 k( 43) = ( 0.4000000 0.2270573 -0.3681627), wk = 0.0200000 k( 44) = ( 0.4000000 -0.7046679 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.7046679 0.2164134), wk = 0.0200000 k( 46) = ( 0.4000000 -0.7046679 -0.4328269), wk = 0.0200000 k( 47) = ( 0.4000000 -0.7046679 -0.2164134), wk = 0.0200000 k( 48) = ( 0.4000000 -0.4717366 -0.0379373), wk = 0.0200000 k( 49) = ( 0.4000000 -0.4717366 0.1784761), wk = 0.0200000 k( 50) = ( 0.4000000 -0.4717366 -0.4707642), wk = 0.0200000 k( 51) = ( 0.4000000 -0.4717366 -0.2543508), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 147107 G-vectors FFT dimensions: ( 72, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 1062, 52) NL pseudopotentials 1.30 Mb ( 531, 160) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4088) G-vector shells 0.03 Mb ( 4000) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 1062, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.25 Mb ( 160, 2, 52) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99042, renormalised to 44.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 92.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 32.3 secs total energy = -191.71659238 Ry Harris-Foulkes estimate = -193.36165839 Ry estimated scf accuracy < 2.33166546 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 4.1 total cpu time spent up to now is 54.8 secs total energy = -191.91315045 Ry Harris-Foulkes estimate = -193.51753103 Ry estimated scf accuracy < 3.48330649 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 4.0 total cpu time spent up to now is 70.9 secs total energy = -192.37488613 Ry Harris-Foulkes estimate = -192.43653708 Ry estimated scf accuracy < 0.13528398 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 4.1 total cpu time spent up to now is 96.4 secs total energy = -192.68448048 Ry Harris-Foulkes estimate = -192.79608864 Ry estimated scf accuracy < 0.33570869 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.1 total cpu time spent up to now is 110.2 secs total energy = -192.64289670 Ry Harris-Foulkes estimate = -192.69530372 Ry estimated scf accuracy < 0.12295890 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 3.0 total cpu time spent up to now is 130.3 secs total energy = -192.70444294 Ry Harris-Foulkes estimate = -192.70946662 Ry estimated scf accuracy < 0.02268335 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-05, avg # of iterations = 1.5 total cpu time spent up to now is 143.9 secs total energy = -192.70013322 Ry Harris-Foulkes estimate = -192.70479218 Ry estimated scf accuracy < 0.01254730 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 3.4 total cpu time spent up to now is 162.9 secs total energy = -192.70350826 Ry Harris-Foulkes estimate = -192.70354682 Ry estimated scf accuracy < 0.00009612 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 4.5 total cpu time spent up to now is 184.1 secs total energy = -192.70355197 Ry Harris-Foulkes estimate = -192.70355528 Ry estimated scf accuracy < 0.00003063 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 4.8 total cpu time spent up to now is 204.6 secs total energy = -192.70354763 Ry Harris-Foulkes estimate = -192.70356674 Ry estimated scf accuracy < 0.00008233 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 217.9 secs total energy = -192.70353397 Ry Harris-Foulkes estimate = -192.70354914 Ry estimated scf accuracy < 0.00004311 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 3.1 total cpu time spent up to now is 237.1 secs total energy = -192.70354464 Ry Harris-Foulkes estimate = -192.70354493 Ry estimated scf accuracy < 0.00000060 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.2 total cpu time spent up to now is 255.8 secs total energy = -192.70354476 Ry Harris-Foulkes estimate = -192.70354480 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 1.7 total cpu time spent up to now is 269.7 secs total energy = -192.70354475 Ry Harris-Foulkes estimate = -192.70354477 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 3.8 total cpu time spent up to now is 288.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18365 PWs) bands (ev): -42.3330 -42.3330 -42.2971 -42.2971 -19.4642 -19.4642 -19.3278 -19.3278 -17.9192 -17.9192 -17.8897 -17.8897 -9.0138 -9.0138 -8.3910 -8.3910 -5.3272 -5.3272 -5.0547 -5.0547 -4.8941 -4.8941 -4.6406 -4.6406 -4.4873 -4.4873 -3.9036 -3.9036 -2.2261 -2.2261 -2.1852 -2.1852 -1.8829 -1.8829 -1.7183 -1.7183 -1.2747 -1.2747 -1.0550 -1.0550 -0.9397 -0.9397 -0.4213 -0.4213 5.3571 5.3571 5.4302 5.4302 6.7001 6.7001 6.8205 6.8205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2164 ( 18401 PWs) bands (ev): -42.3330 -42.3330 -42.2971 -42.2971 -19.4554 -19.4554 -19.3369 -19.3369 -17.9173 -17.9173 -17.8916 -17.8916 -8.9507 -8.9507 -8.4859 -8.4859 -5.1891 -5.1891 -5.0113 -5.0113 -4.8797 -4.8797 -4.6950 -4.6950 -4.5867 -4.5867 -3.9238 -3.9238 -2.2530 -2.2530 -2.2295 -2.2295 -1.8754 -1.8754 -1.6283 -1.6283 -1.3099 -1.3099 -1.0061 -1.0061 -0.8819 -0.8819 -0.4721 -0.4721 5.1093 5.1093 5.4840 5.4840 6.5244 6.5244 6.9338 6.9338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4328 ( 18444 PWs) bands (ev): -42.3330 -42.3330 -42.2971 -42.2971 -19.4451 -19.4451 -19.3476 -19.3476 -17.9152 -17.9152 -17.8938 -17.8938 -8.8466 -8.8466 -8.6206 -8.6206 -4.9474 -4.9474 -4.9452 -4.9452 -4.8701 -4.8701 -4.7862 -4.7862 -4.7720 -4.7720 -3.9446 -3.9446 -2.3072 -2.3072 -2.2241 -2.2241 -1.8822 -1.8822 -1.5516 -1.5516 -1.3354 -1.3354 -0.9659 -0.9659 -0.7849 -0.7849 -0.5568 -0.5568 4.9259 4.9259 5.4810 5.4810 6.3883 6.3883 7.0826 7.0826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329-0.0379 ( 18374 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4497 -19.4497 -19.3388 -19.3388 -17.9187 -17.9187 -17.8947 -17.8947 -8.9642 -8.9642 -8.4508 -8.4508 -5.2878 -5.2878 -5.0849 -5.0849 -4.8524 -4.8524 -4.7133 -4.7133 -4.4521 -4.4521 -3.9558 -3.9558 -2.1978 -2.1978 -2.1247 -2.1247 -1.9286 -1.9286 -1.7829 -1.7829 -1.2195 -1.2195 -1.1117 -1.1117 -0.9034 -0.9034 -0.4974 -0.4974 5.7324 5.7324 5.7964 5.7964 6.7426 6.7426 6.9058 6.9059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329 0.1785 ( 18405 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4457 -19.4457 -19.3427 -19.3427 -17.9183 -17.9183 -17.8954 -17.8954 -8.9322 -8.9322 -8.4994 -8.4994 -5.2401 -5.2401 -4.9849 -4.9849 -4.8712 -4.8712 -4.8240 -4.8240 -4.4608 -4.4608 -3.9524 -3.9524 -2.1718 -2.1718 -2.1581 -2.1581 -1.9276 -1.9276 -1.7568 -1.7568 -1.2331 -1.2331 -1.1204 -1.1204 -0.7824 -0.7824 -0.5944 -0.5944 5.4804 5.4804 5.9588 5.9588 6.6746 6.6746 6.9677 6.9677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329-0.4708 ( 18395 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4340 -19.4340 -19.3546 -19.3546 -17.9157 -17.9157 -17.8981 -17.8981 -8.8356 -8.8356 -8.6232 -8.6232 -5.1629 -5.1629 -4.9427 -4.9427 -4.8741 -4.8741 -4.7729 -4.7729 -4.5788 -4.5788 -3.9633 -3.9633 -2.2591 -2.2591 -2.1409 -2.1409 -1.9407 -1.9407 -1.6504 -1.6504 -1.2840 -1.2840 -1.0610 -1.0610 -0.7932 -0.7932 -0.5967 -0.5967 5.2722 5.2722 5.9192 5.9192 6.5027 6.5027 7.1018 7.1018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329-0.2544 ( 18423 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4391 -19.4391 -19.3497 -19.3497 -17.9164 -17.9164 -17.8972 -17.8972 -8.8936 -8.8936 -8.5491 -8.5491 -5.2339 -5.2339 -5.0240 -5.0240 -4.8040 -4.8040 -4.7268 -4.7268 -4.5534 -4.5534 -3.9643 -3.9643 -2.2560 -2.2560 -2.1483 -2.1483 -1.9337 -1.9337 -1.6747 -1.6747 -1.2651 -1.2651 -1.0869 -1.0869 -0.8707 -0.8707 -0.5133 -0.5133 5.4222 5.4222 5.8522 5.8522 6.5416 6.5416 7.0448 7.0448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4659-0.0759 ( 18392 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4136 -19.4136 -19.3692 -19.3692 -17.9151 -17.9151 -17.9056 -17.9056 -8.8465 -8.8465 -8.5836 -8.5836 -5.2050 -5.2050 -5.1323 -5.1323 -4.8580 -4.8580 -4.7896 -4.7896 -4.3155 -4.3155 -4.1071 -4.1071 -2.2199 -2.2199 -2.0827 -2.0827 -1.8452 -1.8452 -1.8153 -1.8153 -1.2526 -1.2526 -1.1859 -1.1859 -0.8455 -0.8455 -0.6198 -0.6198 6.4651 6.4651 6.6583 6.6583 6.8432 6.8432 7.1393 7.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4659 0.1405 ( 18377 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4152 -19.4152 -19.3672 -19.3672 -17.9162 -17.9162 -17.9050 -17.9050 -8.8519 -8.8519 -8.5825 -8.5825 -5.2005 -5.2005 -5.1175 -5.1175 -4.9120 -4.9120 -4.8140 -4.8140 -4.2504 -4.2504 -4.0894 -4.0894 -2.1427 -2.1427 -2.0578 -2.0578 -1.8986 -1.8986 -1.8337 -1.8337 -1.3006 -1.3006 -1.1958 -1.1958 -0.7906 -0.7906 -0.6654 -0.6654 6.3238 6.3238 6.6373 6.6373 6.9562 6.9562 7.1470 7.1470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4659-0.5087 ( 18400 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4070 -19.4070 -19.3752 -19.3752 -17.9148 -17.9148 -17.9069 -17.9069 -8.8165 -8.8165 -8.6287 -8.6287 -5.2282 -5.2282 -5.1105 -5.1105 -4.8730 -4.8730 -4.8104 -4.8104 -4.2692 -4.2692 -4.0515 -4.0515 -2.1613 -2.1613 -2.0320 -2.0320 -1.9033 -1.9033 -1.8134 -1.8134 -1.3256 -1.3256 -1.2020 -1.2020 -0.8491 -0.8491 -0.6216 -0.6216 6.0803 6.0803 6.6234 6.6234 6.8958 6.8958 7.2052 7.2052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4659-0.2923 ( 18393 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4044 -19.4044 -19.3782 -19.3782 -17.9132 -17.9132 -17.9080 -17.9080 -8.8096 -8.8096 -8.6315 -8.6315 -5.2526 -5.2526 -5.0842 -5.0842 -4.8207 -4.8207 -4.8068 -4.8068 -4.3342 -4.3342 -4.0679 -4.0679 -2.2432 -2.2432 -2.0439 -2.0439 -1.8644 -1.8644 -1.7824 -1.7824 -1.3040 -1.3040 -1.1849 -1.1849 -0.8659 -0.8659 -0.6013 -0.6013 6.1462 6.1462 6.7057 6.7057 6.8107 6.8107 7.2020 7.2020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1194-0.0379 ( 18374 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4497 -19.4497 -19.3388 -19.3388 -17.9187 -17.9187 -17.8947 -17.8947 -8.9642 -8.9642 -8.4508 -8.4508 -5.2878 -5.2878 -5.0849 -5.0849 -4.8524 -4.8524 -4.7133 -4.7133 -4.4521 -4.4521 -3.9558 -3.9558 -2.1978 -2.1978 -2.1247 -2.1247 -1.9286 -1.9286 -1.7829 -1.7829 -1.2195 -1.2195 -1.1117 -1.1117 -0.9034 -0.9034 -0.4974 -0.4974 5.7324 5.7324 5.7964 5.7964 6.7426 6.7426 6.9058 6.9059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1194 0.1785 ( 18405 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4457 -19.4457 -19.3427 -19.3427 -17.9183 -17.9183 -17.8954 -17.8954 -8.9322 -8.9322 -8.4994 -8.4994 -5.2401 -5.2401 -4.9849 -4.9849 -4.8712 -4.8712 -4.8240 -4.8240 -4.4608 -4.4608 -3.9524 -3.9524 -2.1718 -2.1718 -2.1581 -2.1581 -1.9276 -1.9276 -1.7568 -1.7568 -1.2331 -1.2331 -1.1204 -1.1204 -0.7824 -0.7824 -0.5944 -0.5944 5.4804 5.4804 5.9588 5.9588 6.6746 6.6746 6.9677 6.9677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1194-0.4708 ( 18395 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4340 -19.4340 -19.3546 -19.3546 -17.9157 -17.9157 -17.8981 -17.8981 -8.8356 -8.8356 -8.6232 -8.6232 -5.1629 -5.1629 -4.9427 -4.9427 -4.8741 -4.8741 -4.7729 -4.7729 -4.5788 -4.5788 -3.9633 -3.9633 -2.2591 -2.2591 -2.1409 -2.1409 -1.9407 -1.9407 -1.6504 -1.6504 -1.2840 -1.2840 -1.0610 -1.0610 -0.7932 -0.7932 -0.5967 -0.5967 5.2722 5.2722 5.9192 5.9192 6.5027 6.5027 7.1018 7.1018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1194-0.2544 ( 18423 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4391 -19.4391 -19.3497 -19.3497 -17.9164 -17.9164 -17.8972 -17.8972 -8.8936 -8.8936 -8.5491 -8.5491 -5.2339 -5.2339 -5.0240 -5.0240 -4.8040 -4.8040 -4.7268 -4.7268 -4.5534 -4.5534 -3.9643 -3.9643 -2.2560 -2.2560 -2.1483 -2.1483 -1.9337 -1.9337 -1.6747 -1.6747 -1.2651 -1.2651 -1.0869 -1.0869 -0.8707 -0.8707 -0.5133 -0.5133 5.4222 5.4222 5.8522 5.8522 6.5416 6.5416 7.0448 7.0448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1135-0.0759 ( 18385 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4429 -19.4429 -19.3434 -19.3434 -17.9207 -17.9207 -17.8975 -17.8975 -8.9199 -8.9199 -8.5407 -8.5407 -5.1952 -5.1952 -5.1460 -5.1460 -4.8000 -4.8000 -4.6061 -4.6061 -4.3401 -4.3401 -4.1077 -4.1077 -2.2453 -2.2453 -2.1535 -2.1535 -1.8091 -1.8091 -1.7808 -1.7808 -1.2643 -1.2643 -1.1429 -1.1429 -1.0109 -1.0109 -0.4054 -0.4054 5.4675 5.4675 5.6628 5.6628 6.4682 6.4682 6.7735 6.7735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1135 0.1405 ( 18407 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4428 -19.4428 -19.3433 -19.3433 -17.9204 -17.9204 -17.8981 -17.8981 -8.9136 -8.9136 -8.5522 -8.5522 -5.1705 -5.1705 -5.0242 -5.0242 -4.8346 -4.8346 -4.7626 -4.7626 -4.3426 -4.3426 -4.0925 -4.0925 -2.1983 -2.1983 -2.1727 -2.1727 -1.8332 -1.8332 -1.7447 -1.7447 -1.2638 -1.2638 -1.1543 -1.1543 -0.8595 -0.8595 -0.5323 -0.5323 5.3116 5.3116 5.9145 5.9145 6.4756 6.4756 6.7785 6.7785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1135-0.5087 ( 18402 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4316 -19.4316 -19.3545 -19.3545 -17.9231 -17.9231 -17.8959 -17.8959 -8.8847 -8.8847 -8.5839 -8.5839 -5.1586 -5.1586 -4.9804 -4.9804 -4.8568 -4.8568 -4.8135 -4.8135 -4.3730 -4.3730 -4.0582 -4.0582 -2.2404 -2.2404 -2.1655 -2.1655 -1.7569 -1.7569 -1.6586 -1.6586 -1.3407 -1.3407 -1.1482 -1.1482 -0.7766 -0.7766 -0.6055 -0.6055 5.1127 5.1127 5.8216 5.8216 6.1882 6.1882 6.8929 6.8929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1135-0.2923 ( 18388 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4318 -19.4318 -19.3546 -19.3546 -17.9233 -17.9233 -17.8954 -17.8954 -8.8926 -8.8926 -8.5709 -8.5709 -5.1864 -5.1864 -5.1293 -5.1293 -4.8179 -4.8179 -4.6293 -4.6293 -4.3767 -4.3767 -4.0693 -4.0693 -2.2755 -2.2755 -2.1485 -2.1485 -1.7880 -1.7880 -1.6540 -1.6540 -1.3265 -1.3265 -1.1439 -1.1439 -0.9759 -0.9759 -0.4333 -0.4333 5.2265 5.2265 5.6114 5.6114 6.2012 6.2012 6.8747 6.8747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465-0.1138 ( 18383 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4155 -19.4155 -19.3648 -19.3648 -17.9440 -17.9440 -17.8824 -17.8824 -8.8298 -8.8298 -8.6412 -8.6412 -5.2237 -5.2237 -5.0788 -5.0788 -4.8140 -4.8140 -4.6813 -4.6813 -4.2960 -4.2960 -4.1139 -4.1139 -2.2436 -2.2436 -2.0982 -2.0982 -1.8398 -1.8398 -1.7237 -1.7237 -1.2781 -1.2781 -1.2483 -1.2483 -1.0069 -1.0069 -0.4742 -0.4742 5.9106 5.9106 6.0331 6.0331 6.5265 6.5265 6.8352 6.8352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.1026 ( 18374 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4191 -19.4191 -19.3610 -19.3610 -17.9425 -17.9425 -17.8841 -17.8841 -8.8165 -8.8165 -8.6639 -8.6639 -5.1424 -5.1424 -5.0125 -5.0125 -4.8827 -4.8827 -4.7652 -4.7652 -4.3057 -4.3057 -4.1084 -4.1084 -2.1764 -2.1764 -2.1322 -2.1322 -1.8823 -1.8823 -1.7067 -1.7067 -1.3011 -1.3011 -1.2429 -1.2429 -0.8585 -0.8585 -0.5942 -0.5942 5.8180 5.8180 6.3649 6.3649 6.6600 6.6600 6.7633 6.7633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465-0.5466 ( 18379 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4126 -19.4126 -19.3671 -19.3671 -17.9443 -17.9443 -17.8830 -17.8830 -8.8717 -8.8717 -8.5970 -8.5970 -5.1337 -5.1337 -5.0908 -5.0908 -4.8576 -4.8576 -4.8502 -4.8502 -4.2140 -4.2140 -4.0904 -4.0904 -2.1799 -2.1799 -2.0826 -2.0826 -1.7976 -1.7976 -1.7070 -1.7070 -1.3523 -1.3523 -1.2811 -1.2811 -0.8062 -0.8062 -0.6479 -0.6479 5.6042 5.6042 6.2231 6.2231 6.4946 6.4946 6.9534 6.9534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465-0.3302 ( 18385 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4077 -19.4077 -19.3722 -19.3722 -17.9457 -17.9457 -17.8814 -17.8814 -8.8781 -8.8781 -8.5810 -8.5810 -5.1993 -5.1993 -5.1627 -5.1627 -4.8578 -4.8578 -4.7084 -4.7084 -4.1990 -4.1990 -4.1000 -4.1000 -2.2075 -2.2075 -2.0993 -2.0993 -1.7438 -1.7438 -1.7204 -1.7204 -1.3469 -1.3469 -1.2790 -1.2790 -0.9749 -0.9749 -0.5017 -0.5017 5.6319 5.6319 5.9874 5.9874 6.5073 6.5073 6.8552 6.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5853 0.0379 ( 18379 PWs) bands (ev): -42.3205 -42.3205 -42.3095 -42.3095 -19.4001 -19.4001 -19.3786 -19.3786 -17.9517 -17.9517 -17.8749 -17.8749 -8.8601 -8.8601 -8.5726 -8.5726 -5.2952 -5.2952 -4.9842 -4.9842 -4.8870 -4.8870 -4.8151 -4.8151 -4.4483 -4.4483 -3.9259 -3.9259 -2.2339 -2.2339 -2.0049 -2.0049 -1.8974 -1.8974 -1.7826 -1.7826 -1.2919 -1.2919 -1.2219 -1.2219 -0.8960 -0.8960 -0.6054 -0.6054 6.3188 6.3188 6.6371 6.6371 6.9777 6.9777 7.5074 7.5074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5853 0.2544 ( 18390 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.3944 -19.3944 -19.3843 -19.3843 -17.9497 -17.9497 -17.8769 -17.8769 -8.7828 -8.7828 -8.6726 -8.6726 -5.2694 -5.2694 -4.9335 -4.9335 -4.8656 -4.8656 -4.7814 -4.7814 -4.5233 -4.5233 -3.9359 -3.9359 -2.2776 -2.2776 -1.9946 -1.9946 -1.8768 -1.8768 -1.7935 -1.7935 -1.3118 -1.3118 -1.2183 -1.2183 -0.8279 -0.8279 -0.6668 -0.6668 6.4910 6.4910 6.6617 6.6617 6.8756 6.8756 7.4976 7.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5853-0.3949 ( 18400 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.3929 -19.3929 -19.3853 -19.3853 -17.9497 -17.9497 -17.8774 -17.8774 -8.8035 -8.8035 -8.6548 -8.6548 -5.2374 -5.2374 -5.0381 -5.0381 -4.8559 -4.8559 -4.8111 -4.8111 -4.4164 -4.4164 -3.9255 -3.9255 -2.1969 -2.1969 -1.9890 -1.9890 -1.9581 -1.9581 -1.7751 -1.7751 -1.3353 -1.3353 -1.2290 -1.2290 -0.8260 -0.8260 -0.6768 -0.6768 6.3508 6.3508 6.5764 6.5764 6.9682 6.9682 7.3525 7.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5853-0.1785 ( 18379 PWs) bands (ev): -42.3205 -42.3205 -42.3095 -42.3095 -19.3994 -19.3994 -19.3790 -19.3790 -17.9518 -17.9518 -17.8753 -17.8753 -8.8703 -8.8703 -8.5654 -8.5654 -5.2690 -5.2690 -5.0810 -5.0810 -4.8754 -4.8754 -4.8202 -4.8202 -4.3685 -4.3685 -3.9170 -3.9170 -2.1448 -2.1448 -2.0556 -2.0556 -1.9113 -1.9113 -1.7672 -1.7672 -1.3375 -1.3375 -1.2303 -1.2303 -0.9001 -0.9001 -0.6059 -0.6059 6.2192 6.2192 6.5626 6.5626 7.0616 7.0616 7.3358 7.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523 0.0000 ( 18396 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4322 -19.4322 -19.3516 -19.3516 -17.9405 -17.9405 -17.8781 -17.8781 -8.9357 -8.9357 -8.4620 -8.4620 -5.3245 -5.3245 -5.0182 -5.0182 -4.8829 -4.8829 -4.8426 -4.8426 -4.4995 -4.4995 -3.8733 -3.8733 -2.1417 -2.1417 -2.0654 -2.0654 -1.9692 -1.9692 -1.8533 -1.8533 -1.2019 -1.2019 -1.1629 -1.1629 -0.7482 -0.7482 -0.7004 -0.7004 6.3580 6.3580 6.3948 6.3948 7.0733 7.0733 7.1671 7.1671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523 0.2164 ( 18394 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4258 -19.4258 -19.3580 -19.3580 -17.9389 -17.9389 -17.8798 -17.8798 -8.8797 -8.8797 -8.5458 -8.5458 -5.2925 -5.2925 -4.9257 -4.9257 -4.8965 -4.8965 -4.8459 -4.8459 -4.5297 -4.5297 -3.8894 -3.8894 -2.1972 -2.1972 -2.0440 -2.0440 -2.0041 -2.0041 -1.8104 -1.8104 -1.2261 -1.2261 -1.1512 -1.1512 -0.7497 -0.7497 -0.6931 -0.6931 6.1519 6.1519 6.4215 6.4215 7.1002 7.1002 7.2514 7.2514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523-0.4328 ( 18398 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4179 -19.4179 -19.3659 -19.3659 -17.9372 -17.9372 -17.8816 -17.8816 -8.7501 -8.7501 -8.7024 -8.7024 -5.2522 -5.2522 -4.9618 -4.9618 -4.8248 -4.8248 -4.7568 -4.7568 -4.6187 -4.6187 -3.9052 -3.9052 -2.1739 -2.1739 -2.1447 -2.1447 -1.9818 -1.9818 -1.7954 -1.7954 -1.2322 -1.2322 -1.1253 -1.1253 -0.7880 -0.7880 -0.6672 -0.6672 6.0081 6.0081 6.4209 6.4209 7.0958 7.0958 7.3326 7.3326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523-0.2164 ( 18394 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4258 -19.4258 -19.3580 -19.3580 -17.9389 -17.9389 -17.8798 -17.8798 -8.8797 -8.8797 -8.5458 -8.5458 -5.2925 -5.2925 -4.9257 -4.9257 -4.8965 -4.8965 -4.8459 -4.8459 -4.5297 -4.5297 -3.8894 -3.8894 -2.1972 -2.1972 -2.0440 -2.0440 -2.0041 -2.0041 -1.8104 -1.8104 -1.2261 -1.2261 -1.1512 -1.1512 -0.7497 -0.7497 -0.6931 -0.6931 6.1519 6.1519 6.4215 6.4215 7.1002 7.1002 7.2514 7.2514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2388-0.0759 ( 18392 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4136 -19.4136 -19.3692 -19.3692 -17.9151 -17.9151 -17.9056 -17.9056 -8.8465 -8.8465 -8.5836 -8.5836 -5.2050 -5.2050 -5.1323 -5.1323 -4.8580 -4.8580 -4.7896 -4.7896 -4.3155 -4.3155 -4.1071 -4.1071 -2.2199 -2.2199 -2.0827 -2.0827 -1.8452 -1.8452 -1.8153 -1.8153 -1.2526 -1.2526 -1.1859 -1.1859 -0.8455 -0.8455 -0.6198 -0.6198 6.4651 6.4651 6.6583 6.6583 6.8432 6.8432 7.1393 7.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2388 0.1405 ( 18377 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4152 -19.4152 -19.3672 -19.3672 -17.9162 -17.9162 -17.9050 -17.9050 -8.8519 -8.8519 -8.5825 -8.5825 -5.2005 -5.2005 -5.1175 -5.1175 -4.9120 -4.9120 -4.8140 -4.8140 -4.2504 -4.2504 -4.0894 -4.0894 -2.1427 -2.1427 -2.0578 -2.0578 -1.8986 -1.8986 -1.8337 -1.8337 -1.3006 -1.3006 -1.1958 -1.1958 -0.7906 -0.7906 -0.6654 -0.6654 6.3238 6.3238 6.6373 6.6373 6.9562 6.9562 7.1470 7.1470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2388-0.5087 ( 18400 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4070 -19.4070 -19.3752 -19.3752 -17.9148 -17.9148 -17.9069 -17.9069 -8.8165 -8.8165 -8.6287 -8.6287 -5.2282 -5.2282 -5.1105 -5.1105 -4.8730 -4.8730 -4.8104 -4.8104 -4.2692 -4.2692 -4.0515 -4.0515 -2.1613 -2.1613 -2.0320 -2.0320 -1.9033 -1.9033 -1.8134 -1.8134 -1.3256 -1.3256 -1.2020 -1.2020 -0.8491 -0.8491 -0.6216 -0.6216 6.0803 6.0803 6.6234 6.6234 6.8958 6.8958 7.2052 7.2052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2388-0.2923 ( 18393 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.4044 -19.4044 -19.3782 -19.3782 -17.9132 -17.9132 -17.9080 -17.9080 -8.8096 -8.8096 -8.6315 -8.6315 -5.2526 -5.2526 -5.0842 -5.0842 -4.8207 -4.8207 -4.8068 -4.8068 -4.3342 -4.3342 -4.0679 -4.0679 -2.2432 -2.2432 -2.0439 -2.0439 -1.8644 -1.8644 -1.7824 -1.7824 -1.3040 -1.3040 -1.1849 -1.1849 -0.8659 -0.8659 -0.6013 -0.6013 6.1462 6.1462 6.7057 6.7057 6.8107 6.8107 7.2020 7.2020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0059-0.1138 ( 18383 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4155 -19.4155 -19.3648 -19.3648 -17.9440 -17.9440 -17.8824 -17.8824 -8.8298 -8.8298 -8.6412 -8.6412 -5.2237 -5.2237 -5.0788 -5.0788 -4.8140 -4.8140 -4.6813 -4.6813 -4.2960 -4.2960 -4.1139 -4.1139 -2.2436 -2.2436 -2.0982 -2.0982 -1.8398 -1.8398 -1.7237 -1.7237 -1.2781 -1.2781 -1.2483 -1.2483 -1.0069 -1.0069 -0.4742 -0.4742 5.9106 5.9106 6.0331 6.0331 6.5265 6.5265 6.8352 6.8352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0059 0.1026 ( 18374 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4191 -19.4191 -19.3610 -19.3610 -17.9425 -17.9425 -17.8841 -17.8841 -8.8165 -8.8165 -8.6639 -8.6639 -5.1424 -5.1424 -5.0125 -5.0125 -4.8827 -4.8827 -4.7652 -4.7652 -4.3057 -4.3057 -4.1084 -4.1084 -2.1764 -2.1764 -2.1322 -2.1322 -1.8823 -1.8823 -1.7067 -1.7067 -1.3011 -1.3011 -1.2429 -1.2429 -0.8585 -0.8585 -0.5942 -0.5942 5.8180 5.8180 6.3649 6.3649 6.6600 6.6600 6.7633 6.7633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0059-0.5466 ( 18379 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4126 -19.4126 -19.3671 -19.3671 -17.9443 -17.9443 -17.8830 -17.8830 -8.8717 -8.8717 -8.5970 -8.5970 -5.1337 -5.1337 -5.0908 -5.0908 -4.8576 -4.8576 -4.8502 -4.8502 -4.2140 -4.2140 -4.0904 -4.0904 -2.1799 -2.1799 -2.0826 -2.0826 -1.7976 -1.7976 -1.7070 -1.7070 -1.3523 -1.3523 -1.2811 -1.2811 -0.8062 -0.8062 -0.6479 -0.6479 5.6042 5.6042 6.2231 6.2231 6.4946 6.4946 6.9534 6.9534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0059-0.3302 ( 18385 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.4077 -19.4077 -19.3722 -19.3722 -17.9457 -17.9457 -17.8814 -17.8814 -8.8781 -8.8781 -8.5810 -8.5810 -5.1993 -5.1993 -5.1627 -5.1627 -4.8578 -4.8578 -4.7084 -4.7084 -4.1990 -4.1990 -4.1000 -4.1000 -2.2075 -2.2075 -2.0993 -2.0993 -1.7438 -1.7438 -1.7204 -1.7204 -1.3469 -1.3469 -1.2790 -1.2790 -0.9749 -0.9749 -0.5017 -0.5017 5.6319 5.6319 5.9874 5.9874 6.5073 6.5073 6.8552 6.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2271-0.1517 ( 18362 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4061 -19.4061 -19.3685 -19.3685 -17.9724 -17.9724 -17.8634 -17.8634 -8.8345 -8.8345 -8.6636 -8.6636 -5.2613 -5.2613 -5.0058 -5.0058 -4.8174 -4.8174 -4.5854 -4.5854 -4.4404 -4.4404 -3.9199 -3.9199 -2.2793 -2.2793 -2.0391 -2.0391 -1.8578 -1.8578 -1.5881 -1.5881 -1.4078 -1.4078 -1.3044 -1.3044 -1.1054 -1.1054 -0.4258 -0.4258 5.4871 5.4871 5.9209 5.9209 6.3742 6.3742 6.6107 6.6107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2271 0.0647 ( 18355 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4105 -19.4105 -19.3641 -19.3641 -17.9706 -17.9706 -17.8651 -17.8651 -8.8085 -8.8085 -8.7014 -8.7014 -5.1619 -5.1619 -4.8999 -4.8999 -4.8257 -4.8257 -4.7246 -4.7246 -4.5158 -4.5158 -3.9330 -3.9330 -2.2166 -2.2166 -2.0522 -2.0522 -1.9503 -1.9503 -1.5681 -1.5681 -1.4076 -1.4076 -1.2820 -1.2820 -0.9603 -0.9603 -0.5273 -0.5273 5.5892 5.5892 6.1343 6.1343 6.3274 6.3274 6.7035 6.7035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2271-0.5846 ( 18356 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4081 -19.4081 -19.3661 -19.3661 -17.9710 -17.9710 -17.8652 -17.8652 -8.8920 -8.8920 -8.6047 -8.6047 -5.0463 -5.0463 -5.0164 -5.0164 -4.8678 -4.8678 -4.8501 -4.8501 -4.4131 -4.4131 -3.9171 -3.9171 -2.1798 -2.1798 -2.0558 -2.0558 -1.8510 -1.8510 -1.5644 -1.5644 -1.4694 -1.4694 -1.3193 -1.3193 -0.7773 -0.7773 -0.6816 -0.6816 5.5436 5.5436 6.0248 6.0248 6.1832 6.1832 7.0008 7.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2271-0.3682 ( 18381 PWs) bands (ev): -42.3329 -42.3329 -42.2971 -42.2971 -19.4032 -19.4032 -19.3711 -19.3711 -17.9728 -17.9728 -17.8636 -17.8636 -8.9014 -8.9014 -8.5832 -8.5832 -5.2055 -5.2055 -5.0955 -5.0955 -4.8486 -4.8486 -4.6662 -4.6662 -4.3617 -4.3617 -3.9043 -3.9043 -2.2283 -2.2283 -2.0432 -2.0432 -1.7725 -1.7725 -1.5827 -1.5827 -1.4531 -1.4531 -1.3585 -1.3585 -1.0152 -1.0152 -0.4872 -0.4872 5.5486 5.5486 5.6791 5.6791 6.3561 6.3561 6.7272 6.7272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7047 0.0000 ( 18356 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.3920 -19.3920 -19.3817 -19.3817 -17.9754 -17.9754 -17.8605 -17.8605 -8.8580 -8.8580 -8.6168 -8.6168 -5.2972 -5.2972 -4.9978 -4.9978 -4.7867 -4.7867 -4.6860 -4.6860 -4.5183 -4.5183 -3.8397 -3.8397 -2.2248 -2.2248 -2.0519 -2.0519 -1.8833 -1.8833 -1.6176 -1.6176 -1.3756 -1.3756 -1.3221 -1.3221 -1.0547 -1.0547 -0.4900 -0.4900 5.7849 5.7849 6.1935 6.1935 6.5005 6.5005 6.8631 6.8631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7047 0.2164 ( 18364 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.3955 -19.3955 -19.3779 -19.3779 -17.9743 -17.9743 -17.8618 -17.8618 -8.8585 -8.8585 -8.6240 -8.6240 -5.2318 -5.2318 -4.9929 -4.9929 -4.7852 -4.7852 -4.7486 -4.7486 -4.5286 -4.5286 -3.8469 -3.8469 -2.1594 -2.1594 -2.1169 -2.1169 -1.8758 -1.8758 -1.6096 -1.6096 -1.4059 -1.4059 -1.3094 -1.3094 -0.9642 -0.9642 -0.5595 -0.5595 5.9555 5.9555 6.0598 6.0598 6.5101 6.5101 7.0187 7.0187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7047-0.4328 ( 18354 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.3980 -19.3980 -19.3754 -19.3754 -17.9731 -17.9731 -17.8630 -17.8630 -8.8586 -8.8586 -8.6315 -8.6315 -5.1362 -5.1362 -4.9970 -4.9970 -4.8495 -4.8495 -4.7524 -4.7524 -4.5555 -4.5555 -3.8523 -3.8523 -2.1724 -2.1724 -2.0421 -2.0421 -1.9279 -1.9279 -1.6013 -1.6013 -1.4427 -1.4427 -1.2934 -1.2934 -0.7908 -0.7908 -0.7099 -0.7099 6.0047 6.0047 6.2372 6.2372 6.2514 6.2514 7.4313 7.4313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7047-0.2164 ( 18364 PWs) bands (ev): -42.3295 -42.3295 -42.3005 -42.3005 -19.3955 -19.3955 -19.3779 -19.3779 -17.9743 -17.9743 -17.8618 -17.8618 -8.8585 -8.8585 -8.6240 -8.6240 -5.2318 -5.2318 -4.9929 -4.9929 -4.7852 -4.7852 -4.7486 -4.7486 -4.5286 -4.5286 -3.8469 -3.8469 -2.1594 -2.1594 -2.1169 -2.1169 -1.8758 -1.8758 -1.6096 -1.6096 -1.4059 -1.4059 -1.3094 -1.3094 -0.9642 -0.9642 -0.5595 -0.5595 5.9555 5.9555 6.0598 6.0598 6.5101 6.5101 7.0187 7.0187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4717-0.0379 ( 18379 PWs) bands (ev): -42.3205 -42.3205 -42.3095 -42.3095 -19.4001 -19.4001 -19.3786 -19.3786 -17.9517 -17.9517 -17.8749 -17.8749 -8.8601 -8.8601 -8.5726 -8.5726 -5.2952 -5.2952 -4.9842 -4.9842 -4.8870 -4.8870 -4.8151 -4.8151 -4.4483 -4.4483 -3.9259 -3.9259 -2.2339 -2.2339 -2.0049 -2.0049 -1.8974 -1.8974 -1.7826 -1.7826 -1.2919 -1.2919 -1.2219 -1.2219 -0.8960 -0.8960 -0.6054 -0.6054 6.3188 6.3188 6.6371 6.6371 6.9777 6.9777 7.5074 7.5074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4717 0.1785 ( 18379 PWs) bands (ev): -42.3205 -42.3205 -42.3095 -42.3095 -19.3994 -19.3994 -19.3790 -19.3790 -17.9518 -17.9518 -17.8753 -17.8753 -8.8703 -8.8703 -8.5654 -8.5654 -5.2690 -5.2690 -5.0810 -5.0810 -4.8754 -4.8754 -4.8202 -4.8202 -4.3685 -4.3685 -3.9170 -3.9170 -2.1448 -2.1448 -2.0556 -2.0556 -1.9113 -1.9113 -1.7672 -1.7672 -1.3375 -1.3375 -1.2303 -1.2303 -0.9001 -0.9001 -0.6059 -0.6059 6.2192 6.2192 6.5626 6.5626 7.0616 7.0616 7.3358 7.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4717-0.4708 ( 18400 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.3929 -19.3929 -19.3853 -19.3853 -17.9497 -17.9497 -17.8774 -17.8774 -8.8035 -8.8035 -8.6548 -8.6548 -5.2374 -5.2374 -5.0381 -5.0381 -4.8559 -4.8559 -4.8111 -4.8111 -4.4164 -4.4164 -3.9255 -3.9255 -2.1969 -2.1969 -1.9890 -1.9890 -1.9581 -1.9581 -1.7751 -1.7751 -1.3353 -1.3353 -1.2290 -1.2290 -0.8260 -0.8260 -0.6768 -0.6768 6.3508 6.3508 6.5764 6.5764 6.9682 6.9682 7.3525 7.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4717-0.2544 ( 18390 PWs) bands (ev): -42.3206 -42.3206 -42.3095 -42.3095 -19.3944 -19.3944 -19.3843 -19.3843 -17.9497 -17.9497 -17.8769 -17.8769 -8.7828 -8.7828 -8.6726 -8.6726 -5.2694 -5.2694 -4.9335 -4.9335 -4.8656 -4.8656 -4.7814 -4.7814 -4.5233 -4.5233 -3.9359 -3.9359 -2.2776 -2.2776 -1.9946 -1.9946 -1.8768 -1.8768 -1.7935 -1.7935 -1.3118 -1.3118 -1.2183 -1.2183 -0.8279 -0.8279 -0.6668 -0.6668 6.4910 6.4910 6.6617 6.6617 6.8756 6.8756 7.4976 7.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2978 ev ! total energy = -192.70354477 Ry Harris-Foulkes estimate = -192.70354477 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -153.68330038 Ry hartree contribution = 91.10568436 Ry xc contribution = -49.74752615 Ry ewald contribution = -80.37840260 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiPxHOx2.save init_run : 7.42s CPU 7.61s WALL ( 1 calls) electrons : 275.82s CPU 278.89s WALL ( 1 calls) Called by init_run: wfcinit : 6.86s CPU 6.96s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 237.66s CPU 239.38s WALL ( 15 calls) sum_band : 36.44s CPU 37.21s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.14s WALL ( 16 calls) newd : 1.46s CPU 2.05s WALL ( 16 calls) mix_rho : 0.15s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.38s CPU 1.42s WALL ( 1581 calls) cegterg : 224.75s CPU 226.27s WALL ( 765 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.15s WALL ( 765 calls) addusdens : 1.10s CPU 1.56s WALL ( 15 calls) Called by *egterg: h_psi : 172.90s CPU 174.29s WALL ( 3289 calls) s_psi : 8.19s CPU 8.04s WALL ( 3289 calls) g_psi : 0.53s CPU 0.49s WALL ( 2473 calls) cdiaghg : 19.44s CPU 19.35s WALL ( 3238 calls) cegterg:over : 8.50s CPU 8.66s WALL ( 2473 calls) cegterg:upda : 8.94s CPU 9.14s WALL ( 2473 calls) cegterg:last : 3.43s CPU 3.51s WALL ( 799 calls) cdiaghg:chol : 1.26s CPU 1.16s WALL ( 3238 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 3238 calls) cdiaghg:para : 1.18s CPU 1.16s WALL ( 6476 calls) Called by h_psi: h_psi:vloc : 156.81s CPU 158.06s WALL ( 3289 calls) h_psi:vnl : 15.47s CPU 15.57s WALL ( 3289 calls) add_vuspsi : 7.36s CPU 7.60s WALL ( 3289 calls) General routines calbec : 10.67s CPU 10.57s WALL ( 4054 calls) fft : 0.17s CPU 0.18s WALL ( 300 calls) fftw : 173.54s CPU 174.76s WALL ( 543308 calls) Parallel routines fft_scatter : 45.48s CPU 45.58s WALL ( 543608 calls) PWSCF : 4m51.38s CPU 4m57.33s WALL This run was terminated on: 18:59:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=