Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:30:11 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 153 83 22 8602 3385 489 Max 154 84 23 8606 3413 494 Sum 5519 2991 825 309741 122395 17733 bravais-lattice index = 14 lattice parameter (alat) = 14.9222 a.u. unit-cell volume = 3103.3557 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 14.922227 celldm(2)= 1.000000 celldm(3)= 1.046159 celldm(4)= 0.212379 celldm(5)= 0.212379 celldm(6)= -0.293733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.293733 0.955888 0.000000 ) a(3) = ( 0.222182 0.300710 0.977066 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.307288 -0.321971 ) b(2) = ( 0.000000 1.046148 -0.321971 ) b(3) = ( 0.000000 0.000000 1.023472 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3411575), wk = 0.0740741 k( 3) = ( 0.0000000 0.3487161 -0.1073237), wk = 0.0740741 k( 4) = ( 0.0000000 0.3487161 0.2338337), wk = 0.0740741 k( 5) = ( 0.0000000 0.3487161 -0.4484812), wk = 0.0740741 k( 6) = ( 0.3333333 0.1024294 -0.1073237), wk = 0.0740741 k( 7) = ( 0.3333333 0.1024294 0.2338337), wk = 0.0740741 k( 8) = ( 0.3333333 0.1024294 -0.4484812), wk = 0.0740741 k( 9) = ( 0.3333333 0.4511454 -0.2146475), wk = 0.0740741 k( 10) = ( 0.3333333 0.4511454 0.1265100), wk = 0.0740741 k( 11) = ( 0.3333333 0.4511454 -0.5558049), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2462867 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2462867 0.3411575), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2462867 -0.3411575), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 309741 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 122395 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 858, 130) NL pseudopotentials 2.20 Mb ( 429, 336) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8602) G-vector shells 0.06 Mb ( 8304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.81 Mb ( 858, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.33 Mb ( 336, 2, 130) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 107.99942, renormalised to 108.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 16.2 secs total energy = -388.20660355 Ry Harris-Foulkes estimate = -393.01097955 Ry estimated scf accuracy < 6.31851250 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 3.4 total cpu time spent up to now is 28.5 secs total energy = -383.73678130 Ry Harris-Foulkes estimate = -399.25551524 Ry estimated scf accuracy < 58.71100458 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.4 secs total energy = -390.71143665 Ry Harris-Foulkes estimate = -392.17034874 Ry estimated scf accuracy < 5.10743498 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 46.5 secs total energy = -390.88037275 Ry Harris-Foulkes estimate = -391.74023553 Ry estimated scf accuracy < 3.77975847 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 54.4 secs total energy = -391.04011712 Ry Harris-Foulkes estimate = -391.42599751 Ry estimated scf accuracy < 2.95461889 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 1.0 total cpu time spent up to now is 61.7 secs total energy = -390.96947235 Ry Harris-Foulkes estimate = -391.07705987 Ry estimated scf accuracy < 1.83814570 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 69.0 secs total energy = -390.86281156 Ry Harris-Foulkes estimate = -391.04733715 Ry estimated scf accuracy < 2.22863480 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 76.2 secs total energy = -390.88541449 Ry Harris-Foulkes estimate = -391.01772013 Ry estimated scf accuracy < 1.98124784 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 83.5 secs total energy = -390.92288329 Ry Harris-Foulkes estimate = -390.93262013 Ry estimated scf accuracy < 0.27923808 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.7 secs total energy = -390.91077264 Ry Harris-Foulkes estimate = -390.93503348 Ry estimated scf accuracy < 0.92010703 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 98.1 secs total energy = -390.92991906 Ry Harris-Foulkes estimate = -390.94516997 Ry estimated scf accuracy < 1.46762733 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 105.4 secs total energy = -390.89767301 Ry Harris-Foulkes estimate = -390.93287353 Ry estimated scf accuracy < 0.81653747 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 113.0 secs total energy = -390.91811468 Ry Harris-Foulkes estimate = -390.94625003 Ry estimated scf accuracy < 1.44618044 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.0 secs total energy = -390.92470897 Ry Harris-Foulkes estimate = -390.92635975 Ry estimated scf accuracy < 0.01836502 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 3.9 total cpu time spent up to now is 129.8 secs total energy = -390.92528337 Ry Harris-Foulkes estimate = -390.92630218 Ry estimated scf accuracy < 0.15966478 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 137.0 secs total energy = -390.92523654 Ry Harris-Foulkes estimate = -390.92563093 Ry estimated scf accuracy < 0.02313419 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 144.3 secs total energy = -390.92547813 Ry Harris-Foulkes estimate = -390.92555131 Ry estimated scf accuracy < 0.01058639 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 151.5 secs total energy = -390.92539126 Ry Harris-Foulkes estimate = -390.92551162 Ry estimated scf accuracy < 0.00312144 Ry iteration # 19 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 5.4 total cpu time spent up to now is 161.1 secs total energy = -390.92543977 Ry Harris-Foulkes estimate = -390.92548576 Ry estimated scf accuracy < 0.00285263 Ry iteration # 20 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 1.6 total cpu time spent up to now is 168.7 secs total energy = -390.92545342 Ry Harris-Foulkes estimate = -390.92546691 Ry estimated scf accuracy < 0.00010055 Ry iteration # 21 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 3.1 total cpu time spent up to now is 177.5 secs total energy = -390.92544570 Ry Harris-Foulkes estimate = -390.92548532 Ry estimated scf accuracy < 0.00237505 Ry iteration # 22 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 185.4 secs total energy = -390.92546044 Ry Harris-Foulkes estimate = -390.92546255 Ry estimated scf accuracy < 0.00012020 Ry iteration # 23 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 192.8 secs total energy = -390.92546179 Ry Harris-Foulkes estimate = -390.92546217 Ry estimated scf accuracy < 0.00000895 Ry iteration # 24 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.4 secs total energy = -390.92546235 Ry Harris-Foulkes estimate = -390.92546244 Ry estimated scf accuracy < 0.00000134 Ry iteration # 25 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.9 total cpu time spent up to now is 209.7 secs total energy = -390.92546236 Ry Harris-Foulkes estimate = -390.92546240 Ry estimated scf accuracy < 0.00000023 Ry iteration # 26 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 217.6 secs total energy = -390.92546235 Ry Harris-Foulkes estimate = -390.92546238 Ry estimated scf accuracy < 0.00000010 Ry iteration # 27 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 227.5 secs total energy = -390.92546237 Ry Harris-Foulkes estimate = -390.92546239 Ry estimated scf accuracy < 0.00000035 Ry iteration # 28 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 235.4 secs total energy = -390.92546237 Ry Harris-Foulkes estimate = -390.92546238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 2.4 total cpu time spent up to now is 243.8 secs total energy = -390.92546237 Ry Harris-Foulkes estimate = -390.92546238 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 251.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15301 PWs) bands (ev): -20.3720 -20.3720 -20.3278 -20.3278 -20.3155 -20.3155 -20.2897 -20.2897 -18.4180 -18.4180 -18.4128 -18.4128 -18.4094 -18.4094 -18.3990 -18.3990 -17.5871 -17.5871 -17.5792 -17.5792 -17.5736 -17.5736 -17.5549 -17.5549 -12.0386 -12.0386 -12.0213 -12.0213 -12.0175 -12.0175 -12.0145 -12.0145 -9.9378 -9.9378 -9.8526 -9.8526 -9.8279 -9.8279 -9.8154 -9.8154 -6.7252 -6.7252 -6.6989 -6.6989 -6.5795 -6.5795 -6.5044 -6.5044 -6.3122 -6.3122 -6.3077 -6.3077 -6.2283 -6.2283 -6.1329 -6.1329 -4.5953 -4.5953 -4.4599 -4.4599 -4.3858 -4.3858 -4.3772 -4.3772 -4.3448 -4.3448 -4.2990 -4.2990 -4.2857 -4.2857 -4.2378 -4.2378 -4.0818 -4.0818 -4.0771 -4.0771 -4.0665 -4.0665 -3.9101 -3.9101 -3.8590 -3.8590 -3.8264 -3.8264 -3.7790 -3.7790 -3.6536 -3.6536 -2.3986 -2.3986 -2.1729 -2.1729 -2.1677 -2.1677 -2.1559 -2.1559 -1.6895 -1.6895 -1.6664 -1.6664 -1.6493 -1.6493 -1.4546 -1.4546 -1.1564 -1.1564 -1.1432 -1.1432 -1.1365 -1.1365 -1.1144 -1.1144 -1.0718 -1.0718 -1.0602 -1.0602 -1.0506 -1.0506 -1.0353 -1.0353 -0.9845 -0.9845 -0.9805 -0.9805 -0.9783 -0.9783 -0.8775 -0.8775 4.1454 4.1454 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 0.8757 0.8757 0.7282 0.7282 0.6207 0.6207 0.2432 0.2432 0.0139 0.0139 0.0059 0.0059 0.0030 0.0030 0.0010 0.0010 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 0.3412 ( 15299 PWs) bands (ev): -20.3616 -20.3616 -20.3400 -20.3400 -20.3081 -20.3081 -20.2958 -20.2958 -18.4232 -18.4232 -18.4199 -18.4199 -18.4001 -18.4001 -18.3956 -18.3956 -17.5847 -17.5847 -17.5808 -17.5808 -17.5692 -17.5692 -17.5599 -17.5599 -12.0325 -12.0325 -12.0216 -12.0216 -12.0204 -12.0204 -12.0174 -12.0174 -9.9135 -9.9135 -9.8686 -9.8686 -9.8290 -9.8290 -9.8252 -9.8252 -6.7227 -6.7227 -6.7222 -6.7222 -6.5372 -6.5372 -6.5301 -6.5301 -6.3322 -6.3322 -6.3006 -6.3006 -6.1987 -6.1987 -6.1486 -6.1486 -4.5008 -4.5008 -4.4605 -4.4605 -4.4304 -4.4304 -4.3378 -4.3378 -4.3271 -4.3271 -4.3146 -4.3146 -4.2762 -4.2762 -4.2537 -4.2537 -4.1095 -4.1095 -4.1006 -4.1006 -4.0448 -4.0448 -3.9573 -3.9573 -3.8547 -3.8547 -3.8004 -3.8004 -3.7468 -3.7468 -3.7097 -3.7097 -2.4173 -2.4173 -2.3125 -2.3125 -2.1228 -2.1228 -2.1180 -2.1180 -1.6816 -1.6816 -1.6736 -1.6736 -1.5704 -1.5704 -1.4357 -1.4357 -1.1533 -1.1533 -1.1499 -1.1499 -1.1220 -1.1220 -1.1200 -1.1200 -1.1024 -1.1024 -1.0939 -1.0939 -1.0736 -1.0736 -1.0485 -1.0485 -1.0019 -1.0019 -0.9437 -0.9437 -0.9181 -0.9181 -0.9052 -0.9052 4.3751 4.3751 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 0.8487 0.8487 0.8141 0.8141 0.3600 0.3600 0.3267 0.3267 0.1176 0.1176 0.0666 0.0666 0.0158 0.0158 0.0025 0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3487-0.1073 ( 15311 PWs) bands (ev): -20.3639 -20.3639 -20.3445 -20.3445 -20.3034 -20.3034 -20.2932 -20.2932 -18.4156 -18.4156 -18.4135 -18.4135 -18.4082 -18.4082 -18.4022 -18.4022 -17.5856 -17.5856 -17.5820 -17.5820 -17.5680 -17.5680 -17.5591 -17.5591 -12.0329 -12.0329 -12.0227 -12.0227 -12.0192 -12.0192 -12.0160 -12.0160 -9.9355 -9.9355 -9.8551 -9.8551 -9.8294 -9.8294 -9.8193 -9.8193 -6.7221 -6.7221 -6.6983 -6.6983 -6.5700 -6.5700 -6.5330 -6.5330 -6.2720 -6.2720 -6.2681 -6.2681 -6.2260 -6.2260 -6.1665 -6.1665 -4.5463 -4.5463 -4.4438 -4.4438 -4.4255 -4.4255 -4.3454 -4.3454 -4.3176 -4.3176 -4.3047 -4.3047 -4.2798 -4.2798 -4.2572 -4.2572 -4.1532 -4.1532 -4.0849 -4.0849 -4.0278 -4.0278 -3.9478 -3.9478 -3.8567 -3.8567 -3.8282 -3.8282 -3.7567 -3.7567 -3.6876 -3.6876 -2.5017 -2.5017 -2.2727 -2.2727 -2.1668 -2.1668 -2.1544 -2.1544 -1.6752 -1.6752 -1.6568 -1.6568 -1.5906 -1.5906 -1.4514 -1.4514 -1.1627 -1.1627 -1.1399 -1.1399 -1.1311 -1.1311 -1.1097 -1.1097 -1.0802 -1.0802 -1.0694 -1.0694 -1.0549 -1.0549 -1.0331 -1.0331 -1.0025 -1.0025 -0.9525 -0.9525 -0.8866 -0.8866 -0.8535 -0.8535 4.4261 4.4261 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 0.9178 0.9178 0.6770 0.6770 0.5234 0.5234 0.1854 0.1854 0.0255 0.0255 0.0117 0.0117 0.0040 0.0040 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3487 0.2338 ( 15277 PWs) bands (ev): -20.3629 -20.3629 -20.3368 -20.3368 -20.3078 -20.3078 -20.2977 -20.2977 -18.4217 -18.4217 -18.4199 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-0.8508 -0.8508 4.4701 4.4701 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 0.9274 0.9274 0.6386 0.6386 0.3995 0.3995 0.1899 0.1899 0.0408 0.0408 0.0216 0.0216 0.0065 0.0065 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1024-0.1073 ( 15311 PWs) 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0.0000 0.0000 k = 0.3333 0.1024 0.2338 ( 15277 PWs) bands (ev): -20.3629 -20.3629 -20.3368 -20.3368 -20.3078 -20.3078 -20.2977 -20.2977 -18.4217 -18.4217 -18.4199 -18.4199 -18.4064 -18.4064 -18.3911 -18.3911 -17.5823 -17.5823 -17.5818 -17.5818 -17.5700 -17.5700 -17.5607 -17.5607 -12.0349 -12.0349 -12.0250 -12.0250 -12.0167 -12.0167 -12.0136 -12.0136 -9.9135 -9.9135 -9.8660 -9.8660 -9.8379 -9.8379 -9.8259 -9.8259 -6.7776 -6.7776 -6.6368 -6.6368 -6.5332 -6.5332 -6.5116 -6.5116 -6.3683 -6.3683 -6.2933 -6.2933 -6.2112 -6.2112 -6.1116 -6.1116 -4.5088 -4.5088 -4.4436 -4.4436 -4.3974 -4.3974 -4.3661 -4.3661 -4.3154 -4.3154 -4.2986 -4.2986 -4.2795 -4.2795 -4.2452 -4.2452 -4.1447 -4.1447 -4.1129 -4.1129 -4.0939 -4.0939 -3.9416 -3.9416 -3.9126 -3.9126 -3.8006 -3.8006 -3.7414 -3.7414 -3.6923 -3.6923 -2.3924 -2.3924 -2.3459 -2.3459 -2.2381 -2.2381 -2.0891 -2.0891 -1.7407 -1.7407 -1.6692 -1.6692 -1.5639 -1.5639 -1.4218 -1.4218 -1.1655 -1.1655 -1.1262 -1.1262 -1.1113 -1.1113 -1.0962 -1.0962 -1.0886 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1024-0.4485 ( 15286 PWs) bands (ev): -20.3536 -20.3536 -20.3496 -20.3496 -20.3026 -20.3026 -20.2996 -20.2996 -18.4222 -18.4222 -18.4203 -18.4203 -18.4035 -18.4035 -18.3930 -18.3930 -17.5844 -17.5844 -17.5802 -17.5802 -17.5654 -17.5654 -17.5648 -17.5648 -12.0294 -12.0294 -12.0237 -12.0237 -12.0228 -12.0228 -12.0145 -12.0145 -9.9104 -9.9104 -9.8699 -9.8699 -9.8395 -9.8395 -9.8227 -9.8227 -6.7843 -6.7843 -6.6256 -6.6256 -6.5389 -6.5389 -6.5321 -6.5321 -6.3667 -6.3667 -6.2608 -6.2608 -6.1972 -6.1972 -6.1456 -6.1456 -4.4641 -4.4641 -4.4348 -4.4348 -4.4205 -4.4205 -4.3803 -4.3803 -4.3345 -4.3345 -4.2907 -4.2907 -4.2795 -4.2795 -4.2418 -4.2418 -4.1571 -4.1571 -4.1133 -4.1133 -4.0372 -4.0372 -3.9686 -3.9686 -3.8948 -3.8948 -3.7987 -3.7987 -3.7579 -3.7579 -3.6977 -3.6977 -2.4752 -2.4752 -2.3140 -2.3140 -2.2418 -2.2418 -2.0796 -2.0796 -1.7422 -1.7422 -1.6218 -1.6218 -1.5282 -1.5282 -1.4621 -1.4621 -1.1645 -1.1645 -1.1376 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0.0216 0.0216 0.0065 0.0065 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511-0.2146 ( 15295 PWs) bands (ev): -20.3619 -20.3619 -20.3460 -20.3460 -20.3044 -20.3044 -20.2926 -20.2926 -18.4162 -18.4162 -18.4120 -18.4120 -18.4087 -18.4087 -18.4028 -18.4028 -17.5838 -17.5838 -17.5827 -17.5827 -17.5663 -17.5663 -17.5620 -17.5620 -12.0324 -12.0324 -12.0227 -12.0227 -12.0215 -12.0215 -12.0129 -12.0129 -9.9353 -9.9353 -9.8485 -9.8485 -9.8469 -9.8469 -9.8152 -9.8152 -6.7043 -6.7043 -6.6981 -6.6981 -6.5686 -6.5686 -6.5275 -6.5275 -6.2646 -6.2646 -6.2498 -6.2498 -6.2354 -6.2354 -6.1678 -6.1678 -4.5077 -4.5077 -4.4266 -4.4266 -4.4142 -4.4142 -4.3425 -4.3425 -4.3291 -4.3291 -4.2910 -4.2910 -4.2776 -4.2776 -4.2671 -4.2671 -4.1627 -4.1627 -4.1521 -4.1521 -4.0372 -4.0372 -3.9497 -3.9497 -3.8675 -3.8675 -3.8170 -3.8170 -3.7754 -3.7754 -3.6811 -3.6811 -2.4870 -2.4870 -2.4370 -2.4370 -2.1890 -2.1890 -2.1537 -2.1537 -1.7455 -1.7455 -1.5941 -1.5941 -1.5619 -1.5619 -1.4611 -1.4611 -1.1669 -1.1669 -1.1504 -1.1504 -1.1246 -1.1246 -1.1040 -1.1040 -1.0844 -1.0844 -1.0770 -1.0770 -1.0324 -1.0324 -1.0265 -1.0265 -0.9553 -0.9553 -0.8638 -0.8638 -0.8605 -0.8605 -0.8527 -0.8527 4.5123 4.5127 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 0.9384 0.9384 0.8193 0.8193 0.4047 0.4047 0.1303 0.1303 0.0342 0.0342 0.0202 0.0202 0.0008 0.0008 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511 0.1265 ( 15303 PWs) bands (ev): -20.3541 -20.3541 -20.3484 -20.3484 -20.3032 -20.3032 -20.2995 -20.2995 -18.4223 -18.4223 -18.4198 -18.4198 -18.4037 -18.4037 -18.3934 -18.3934 -17.5829 -17.5829 -17.5803 -17.5803 -17.5670 -17.5670 -17.5648 -17.5648 -12.0290 -12.0290 -12.0219 -12.0219 -12.0214 -12.0214 -12.0163 -12.0163 -9.9125 -9.9125 -9.8635 -9.8635 -9.8387 -9.8387 -9.8366 -9.8366 -6.7586 -6.7586 -6.6215 -6.6215 -6.5254 -6.5254 -6.5141 -6.5141 -6.3698 -6.3698 -6.2564 -6.2564 -6.2112 -6.2112 -6.1457 -6.1457 -4.5112 -4.5112 -4.4370 -4.4370 -4.4076 -4.4076 -4.3660 -4.3660 -4.3329 -4.3329 -4.3221 -4.3221 -4.2522 -4.2522 -4.2420 -4.2420 -4.1465 -4.1465 -4.1308 -4.1308 -4.0649 -4.0649 -3.9891 -3.9891 -3.8673 -3.8673 -3.7774 -3.7774 -3.7763 -3.7763 -3.7210 -3.7210 -2.4180 -2.4180 -2.3275 -2.3275 -2.2908 -2.2908 -2.1481 -2.1481 -1.7005 -1.7005 -1.5806 -1.5806 -1.5791 -1.5791 -1.5668 -1.5668 -1.1467 -1.1467 -1.1363 -1.1363 -1.1252 -1.1252 -1.1007 -1.1007 -1.0714 -1.0714 -1.0602 -1.0602 -1.0373 -1.0373 -1.0019 -1.0019 -0.9593 -0.9593 -0.9050 -0.9050 -0.8803 -0.8803 -0.8721 -0.8721 4.6069 4.6071 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 0.7763 0.7763 0.6165 0.6165 0.4154 0.4154 0.1054 0.1054 0.0135 0.0135 0.0060 0.0060 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511-0.5558 ( 15280 PWs) bands (ev): -20.3617 -20.3617 -20.3374 -20.3374 -20.3085 -20.3085 -20.2976 -20.2976 -18.4228 -18.4228 -18.4202 -18.4202 -18.4059 -18.4059 -18.3904 -18.3904 -17.5818 -17.5818 -17.5807 -17.5807 -17.5697 -17.5697 -17.5627 -17.5627 -12.0341 -12.0341 -12.0268 -12.0268 -12.0162 -12.0162 -12.0118 -12.0118 -9.9112 -9.9112 -9.8679 -9.8679 -9.8490 -9.8490 -9.8219 -9.8219 -6.7677 -6.7677 -6.6283 -6.6283 -6.5286 -6.5286 -6.5131 -6.5131 -6.3487 -6.3487 -6.2985 -6.2985 -6.2132 -6.2132 -6.1056 -6.1056 -4.4517 -4.4517 -4.4217 -4.4217 -4.3917 -4.3917 -4.3878 -4.3878 -4.3341 -4.3341 -4.3201 -4.3201 -4.2468 -4.2468 -4.2052 -4.2052 -4.1761 -4.1761 -4.1753 -4.1753 -4.0946 -4.0946 -3.9460 -3.9460 -3.9331 -3.9331 -3.7980 -3.7980 -3.7822 -3.7822 -3.6646 -3.6646 -2.4548 -2.4548 -2.4217 -2.4217 -2.2246 -2.2246 -2.1321 -2.1321 -1.8098 -1.8098 -1.5839 -1.5839 -1.5794 -1.5794 -1.4207 -1.4207 -1.1654 -1.1654 -1.1314 -1.1314 -1.1102 -1.1102 -1.0883 -1.0883 -1.0786 -1.0786 -1.0661 -1.0661 -1.0251 -1.0251 -1.0213 -1.0213 -0.9710 -0.9710 -0.9076 -0.9076 -0.8635 -0.8635 -0.8534 -0.8534 4.4731 4.4732 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 0.9317 0.9317 0.5292 0.5292 0.1914 0.1914 0.0452 0.0452 0.0226 0.0226 0.0092 0.0092 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2463 0.0000 ( 15300 PWs) bands (ev): -20.3699 -20.3699 -20.3285 -20.3285 -20.3173 -20.3173 -20.2892 -20.2892 -18.4147 -18.4147 -18.4143 -18.4143 -18.4107 -18.4107 -18.4001 -18.4001 -17.5850 -17.5850 -17.5773 -17.5773 -17.5745 -17.5745 -17.5581 -17.5581 -12.0377 -12.0377 -12.0245 -12.0245 -12.0158 -12.0158 -12.0115 -12.0115 -9.9374 -9.9374 -9.8583 -9.8583 -9.8354 -9.8354 -9.8160 -9.8160 -6.7072 -6.7072 -6.6685 -6.6685 -6.5842 -6.5842 -6.4967 -6.4967 -6.3286 -6.3286 -6.2661 -6.2661 -6.2321 -6.2321 -6.1283 -6.1283 -4.5049 -4.5049 -4.4268 -4.4268 -4.4191 -4.4191 -4.3395 -4.3395 -4.3120 -4.3120 -4.2913 -4.2913 -4.2793 -4.2793 -4.2646 -4.2646 -4.1723 -4.1723 -4.1672 -4.1672 -4.0752 -4.0752 -3.9114 -3.9114 -3.8527 -3.8527 -3.8290 -3.8290 -3.8026 -3.8026 -3.6571 -3.6571 -2.5448 -2.5448 -2.3717 -2.3717 -2.1808 -2.1808 -2.1734 -2.1734 -1.7410 -1.7410 -1.6340 -1.6340 -1.6037 -1.6037 -1.3885 -1.3885 -1.1640 -1.1640 -1.1279 -1.1279 -1.1082 -1.1082 -1.0898 -1.0898 -1.0815 -1.0815 -1.0726 -1.0726 -1.0544 -1.0544 -1.0090 -1.0090 -0.9642 -0.9642 -0.9112 -0.9112 -0.8724 -0.8724 -0.8219 -0.8219 4.4132 4.4132 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 0.9252 0.9252 0.4652 0.4652 0.1699 0.1699 0.0500 0.0500 0.0278 0.0278 0.0146 0.0146 0.0039 0.0039 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2463 0.3412 ( 15296 PWs) bands (ev): -20.3601 -20.3601 -20.3400 -20.3400 -20.3093 -20.3093 -20.2958 -20.2958 -18.4237 -18.4237 -18.4197 -18.4197 -18.4005 -18.4005 -18.3954 -18.3954 -17.5827 -17.5827 -17.5790 -17.5790 -17.5707 -17.5707 -17.5626 -17.5626 -12.0311 -12.0311 -12.0223 -12.0223 -12.0197 -12.0197 -12.0157 -12.0157 -9.9132 -9.9132 -9.8684 -9.8684 -9.8405 -9.8405 -9.8295 -9.8295 -6.6998 -6.6998 -6.6897 -6.6897 -6.5216 -6.5216 -6.5081 -6.5081 -6.3471 -6.3471 -6.2900 -6.2900 -6.2023 -6.2023 -6.1466 -6.1466 -4.4827 -4.4827 -4.4264 -4.4264 -4.4155 -4.4155 -4.3769 -4.3769 -4.3336 -4.3336 -4.3067 -4.3067 -4.2546 -4.2546 -4.2521 -4.2521 -4.1595 -4.1595 -4.1285 -4.1285 -4.0760 -4.0760 -3.9758 -3.9758 -3.8726 -3.8726 -3.8032 -3.8032 -3.7593 -3.7593 -3.7064 -3.7064 -2.4919 -2.4919 -2.3327 -2.3327 -2.2349 -2.2349 -2.1682 -2.1682 -1.7143 -1.7143 -1.6202 -1.6202 -1.5877 -1.5877 -1.4779 -1.4779 -1.1373 -1.1373 -1.1328 -1.1328 -1.1120 -1.1120 -1.0911 -1.0911 -1.0772 -1.0772 -1.0578 -1.0578 -1.0474 -1.0474 -0.9936 -0.9936 -0.9552 -0.9552 -0.9364 -0.9364 -0.9037 -0.9037 -0.8404 -0.8404 4.5818 4.5835 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 0.6336 0.6336 0.5539 0.5539 0.2125 0.2125 0.0548 0.0548 0.0205 0.0205 0.0050 0.0050 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2463-0.3412 ( 15296 PWs) bands (ev): -20.3601 -20.3601 -20.3400 -20.3400 -20.3093 -20.3093 -20.2958 -20.2958 -18.4237 -18.4237 -18.4197 -18.4197 -18.4005 -18.4005 -18.3954 -18.3954 -17.5827 -17.5827 -17.5790 -17.5790 -17.5707 -17.5707 -17.5626 -17.5626 -12.0311 -12.0311 -12.0223 -12.0223 -12.0197 -12.0197 -12.0157 -12.0157 -9.9132 -9.9132 -9.8684 -9.8684 -9.8405 -9.8405 -9.8295 -9.8295 -6.6998 -6.6998 -6.6897 -6.6897 -6.5216 -6.5216 -6.5081 -6.5081 -6.3471 -6.3471 -6.2900 -6.2900 -6.2023 -6.2023 -6.1466 -6.1466 -4.4827 -4.4827 -4.4264 -4.4264 -4.4155 -4.4155 -4.3769 -4.3769 -4.3336 -4.3336 -4.3067 -4.3067 -4.2546 -4.2546 -4.2521 -4.2521 -4.1595 -4.1595 -4.1285 -4.1285 -4.0760 -4.0760 -3.9758 -3.9758 -3.8726 -3.8726 -3.8032 -3.8032 -3.7593 -3.7593 -3.7064 -3.7064 -2.4919 -2.4919 -2.3327 -2.3327 -2.2349 -2.2349 -2.1682 -2.1682 -1.7143 -1.7143 -1.6202 -1.6202 -1.5877 -1.5877 -1.4779 -1.4779 -1.1373 -1.1373 -1.1328 -1.1328 -1.1120 -1.1120 -1.0911 -1.0911 -1.0772 -1.0772 -1.0578 -1.0578 -1.0474 -1.0474 -0.9936 -0.9936 -0.9552 -0.9552 -0.9364 -0.9364 -0.9037 -0.9037 -0.8404 -0.8404 4.5821 4.5839 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 0.6336 0.6336 0.5539 0.5539 0.2125 0.2125 0.0548 0.0548 0.0205 0.0205 0.0050 0.0050 0.0023 0.0023 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 -1.1298 ev ! total energy = -390.92546237 Ry Harris-Foulkes estimate = -390.92546238 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.54316816 Ry hartree contribution = 171.59852006 Ry xc contribution = -120.02957172 Ry ewald contribution = -163.94681732 Ry smearing contrib. (-TS) = -0.00442523 Ry convergence has been achieved in 30 iterations Writing output data file CN.save init_run : 9.89s CPU 5.63s WALL ( 1 calls) electrons : 394.96s CPU 244.92s WALL ( 1 calls) Called by init_run: wfcinit : 8.26s CPU 4.48s WALL ( 1 calls) potinit : 0.32s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 316.82s CPU 203.12s WALL ( 30 calls) sum_band : 71.55s CPU 37.97s WALL ( 30 calls) v_of_rho : 1.17s CPU 0.62s WALL ( 31 calls) v_h : 0.09s CPU 0.05s WALL ( 31 calls) v_xc : 1.08s CPU 0.57s WALL ( 31 calls) newd : 3.73s CPU 2.30s WALL ( 31 calls) mix_rho : 1.03s CPU 0.55s WALL ( 30 calls) Called by c_bands: init_us_2 : 2.29s CPU 1.25s WALL ( 854 calls) cegterg : 299.38s CPU 193.78s WALL ( 420 calls) Called by sum_band: sum_band:bec : 3.72s CPU 1.91s WALL ( 420 calls) addusdens : 2.68s CPU 1.85s WALL ( 30 calls) Called by *egterg: h_psi : 195.10s CPU 117.37s WALL ( 1229 calls) s_psi : 25.73s CPU 16.39s WALL ( 1229 calls) g_psi : 0.54s CPU 0.35s WALL ( 795 calls) cdiaghg : 28.73s CPU 25.07s WALL ( 1215 calls) cegterg:over : 10.09s CPU 10.05s WALL ( 795 calls) cegterg:upda : 15.05s CPU 9.47s WALL ( 795 calls) cegterg:last : 4.13s CPU 4.07s WALL ( 420 calls) cdiaghg:chol : 1.64s CPU 1.50s WALL ( 1215 calls) cdiaghg:inve : 1.14s CPU 1.05s WALL ( 1215 calls) cdiaghg:para : 2.09s CPU 1.95s WALL ( 2430 calls) Called by h_psi: h_psi:vloc : 136.42s CPU 80.94s WALL ( 1229 calls) h_psi:vnl : 56.63s CPU 35.24s WALL ( 1229 calls) add_vuspsi : 27.28s CPU 16.88s WALL ( 1229 calls) General routines calbec : 47.95s CPU 27.81s WALL ( 1649 calls) fft : 2.16s CPU 1.18s WALL ( 945 calls) ffts : 0.20s CPU 0.10s WALL ( 244 calls) fftw : 152.03s CPU 87.80s WALL ( 588008 calls) interpolate : 0.77s CPU 0.41s WALL ( 244 calls) Parallel routines fft_scatter : 87.35s CPU 51.86s WALL ( 589197 calls) PWSCF : 6m49.85s CPU 4m19.90s WALL This run was terminated on: 0:34:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=