Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:14 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 118 72 20 5193 2474 368 Max 119 73 21 5196 2493 370 Sum 4271 2601 739 186999 89439 13289 bravais-lattice index = 14 lattice parameter (alat) = 19.4358 a.u. unit-cell volume = 1872.4027 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 50.0000 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)= 19.435832 celldm(2)= 0.434798 celldm(3)= 0.616626 celldm(4)= 0.308519 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.434798 0.000000 ) a(3) = ( 0.000000 0.190241 0.586546 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.299917 -0.745957 ) b(3) = ( 0.000000 0.000000 1.704896 ) PseudoPot. # 1 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. # 2 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0951204 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2932730 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0951204 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2932730 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.5682987), wk = 0.0444444 k( 3) = ( 0.0000000 0.4599835 -0.1491915), wk = 0.0444444 k( 4) = ( 0.0000000 0.4599835 0.4191072), wk = 0.0444444 k( 5) = ( 0.0000000 0.4599835 -0.7174901), wk = 0.0444444 k( 6) = ( 0.0000000 0.9199669 -0.2983829), wk = 0.0444444 k( 7) = ( 0.0000000 0.9199669 0.2699158), wk = 0.0444444 k( 8) = ( 0.0000000 0.9199669 -0.8666816), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.5682987), wk = 0.0888889 k( 11) = ( 0.3333333 0.4599835 -0.1491915), wk = 0.0888889 k( 12) = ( 0.3333333 0.4599835 0.4191072), wk = 0.0888889 k( 13) = ( 0.3333333 0.4599835 -0.7174901), wk = 0.0888889 k( 14) = ( 0.3333333 0.9199669 -0.2983829), wk = 0.0888889 k( 15) = ( 0.3333333 0.9199669 0.2699158), wk = 0.0888889 k( 16) = ( 0.3333333 0.9199669 -0.8666816), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 186999 G-vectors FFT dimensions: ( 120, 50, 72) Smooth grid: 89439 G-vectors FFT dimensions: ( 90, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 628, 130) NL pseudopotentials 1.38 Mb ( 314, 288) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 5194) G-vector shells 0.04 Mb ( 5010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 628, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.14 Mb ( 288, 2, 130) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 107.99947, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.9 secs total energy = -542.49611776 Ry Harris-Foulkes estimate = -543.99691695 Ry estimated scf accuracy < 2.41567475 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 3.9 total cpu time spent up to now is 34.9 secs total energy = -542.93161740 Ry Harris-Foulkes estimate = -543.31502609 Ry estimated scf accuracy < 0.64259612 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-04, avg # of iterations = 3.1 total cpu time spent up to now is 47.4 secs total energy = -543.09487467 Ry Harris-Foulkes estimate = -543.13098987 Ry estimated scf accuracy < 0.06986348 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 5.2 total cpu time spent up to now is 61.9 secs total energy = -543.11076542 Ry Harris-Foulkes estimate = -543.11306498 Ry estimated scf accuracy < 0.00481170 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 4.2 total cpu time spent up to now is 76.0 secs total energy = -543.11172126 Ry Harris-Foulkes estimate = -543.11195758 Ry estimated scf accuracy < 0.00045414 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 87.7 secs total energy = -543.11184185 Ry Harris-Foulkes estimate = -543.11189740 Ry estimated scf accuracy < 0.00012254 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.8 secs total energy = -543.11186664 Ry Harris-Foulkes estimate = -543.11186663 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 3.1 total cpu time spent up to now is 112.3 secs total energy = -543.11186688 Ry Harris-Foulkes estimate = -543.11186689 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 124.4 secs total energy = -543.11186690 Ry Harris-Foulkes estimate = -543.11186690 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 135.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11207 PWs) bands (ev): -24.4808 -24.4808 -24.4390 -24.4390 -24.3883 -24.3883 -24.3548 -24.3548 -24.0668 -24.0668 -24.0549 -24.0549 -24.0348 -24.0348 -24.0311 -24.0311 -15.3169 -15.3169 -15.2874 -15.2874 -12.7068 -12.7068 -12.6768 -12.6768 -12.0298 -12.0298 -12.0008 -12.0008 -9.8807 -9.8807 -9.8788 -9.8788 -8.9514 -8.9514 -8.9290 -8.9290 -7.7147 -7.7147 -7.5910 -7.5910 -7.1361 -7.1361 -7.1222 -7.1222 -6.8958 -6.8958 -6.8599 -6.8599 -6.2588 -6.2588 -6.1515 -6.1515 -5.3184 -5.3184 -5.2697 -5.2697 -5.1930 -5.1930 -5.1859 -5.1859 -5.1151 -5.1151 -5.0508 -5.0508 -5.0291 -5.0291 -4.8045 -4.8045 -4.7356 -4.7356 -4.6865 -4.6865 -4.2520 -4.2520 -4.1203 -4.1203 -3.9671 -3.9671 -3.9313 -3.9313 -3.2375 -3.2375 -3.2082 -3.2082 -2.7062 -2.7062 -2.6768 -2.6768 -2.3615 -2.3615 -2.1838 -2.1838 -2.0978 -2.0978 -2.0857 -2.0857 -1.7554 -1.7554 -1.7467 -1.7467 0.2282 0.2282 0.2788 0.2788 0.7458 0.7458 0.8365 0.8365 4.9978 4.9978 5.0552 5.0552 5.9623 5.9623 5.9906 5.9906 6.0400 6.0400 6.7182 6.7182 7.0706 7.0706 8.4235 8.4235 8.6996 8.6996 8.9834 8.9834 9.2309 9.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5683 ( 11171 PWs) bands (ev): -24.4522 -24.4522 -24.4247 -24.4247 -24.4015 -24.4015 -24.3873 -24.3873 -24.0640 -24.0640 -24.0484 -24.0484 -24.0424 -24.0424 -24.0304 -24.0304 -15.3199 -15.3199 -15.3053 -15.3053 -12.6812 -12.6812 -12.6638 -12.6638 -12.0137 -12.0137 -12.0026 -12.0026 -9.8304 -9.8304 -9.8287 -9.8287 -8.9679 -8.9679 -8.9577 -8.9577 -7.7675 -7.7675 -7.7145 -7.7145 -7.1363 -7.1363 -7.1133 -7.1133 -6.9673 -6.9673 -6.9224 -6.9224 -6.2448 -6.2448 -6.2051 -6.2051 -5.3164 -5.3164 -5.2163 -5.2163 -5.1794 -5.1794 -5.1161 -5.1161 -5.0230 -5.0230 -4.9533 -4.9533 -4.9462 -4.9462 -4.8806 -4.8806 -4.7072 -4.7072 -4.6822 -4.6822 -4.1920 -4.1920 -4.1600 -4.1600 -4.0107 -4.0107 -3.9969 -3.9969 -3.2820 -3.2820 -3.2678 -3.2678 -2.6787 -2.6787 -2.6621 -2.6621 -2.3206 -2.3206 -2.2279 -2.2279 -2.0514 -2.0514 -2.0419 -2.0419 -1.7120 -1.7120 -1.7099 -1.7099 0.1789 0.1789 0.1996 0.1996 0.7750 0.7750 0.8244 0.8244 4.9440 4.9440 4.9819 4.9819 5.9804 5.9804 6.0383 6.0383 6.2441 6.2441 6.6428 6.6428 7.2480 7.2480 7.7724 7.7724 8.8857 8.8857 9.1389 9.1389 9.3063 9.3063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4600-0.1492 ( 11187 PWs) bands (ev): -24.4691 -24.4691 -24.4347 -24.4347 -24.3884 -24.3884 -24.3620 -24.3620 -24.0652 -24.0652 -24.0460 -24.0460 -24.0451 -24.0451 -24.0327 -24.0327 -15.3061 -15.3061 -15.2886 -15.2886 -12.6868 -12.6868 -12.6765 -12.6765 -12.0552 -12.0552 -12.0150 -12.0150 -9.8801 -9.8801 -9.8705 -9.8705 -8.9643 -8.9643 -8.9264 -8.9264 -7.7121 -7.7121 -7.6936 -7.6936 -7.0919 -7.0919 -7.0713 -7.0713 -6.9585 -6.9585 -6.9326 -6.9326 -6.2327 -6.2327 -6.1799 -6.1799 -5.5368 -5.5368 -5.3012 -5.3012 -5.2380 -5.2380 -5.2044 -5.2044 -5.1348 -5.1348 -5.1007 -5.1007 -4.9618 -4.9618 -4.8333 -4.8333 -4.7372 -4.7372 -4.5426 -4.5426 -4.1909 -4.1909 -4.0982 -4.0982 -3.9761 -3.9761 -3.9576 -3.9576 -3.2630 -3.2630 -3.2431 -3.2431 -2.6926 -2.6926 -2.6665 -2.6665 -2.3058 -2.3058 -2.2619 -2.2619 -2.0512 -2.0512 -2.0419 -2.0419 -1.6484 -1.6484 -1.6466 -1.6466 0.2013 0.2013 0.2839 0.2839 0.8352 0.8352 0.9142 0.9142 5.1402 5.1402 5.1917 5.1917 5.8986 5.8986 5.9790 5.9790 6.2075 6.2075 6.9643 6.9643 7.0050 7.0050 7.9164 7.9164 9.0227 9.0227 9.0918 9.0918 9.4477 9.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4600 0.4191 ( 11180 PWs) bands (ev): -24.4562 -24.4562 -24.4232 -24.4232 -24.3988 -24.3988 -24.3766 -24.3766 -24.0638 -24.0638 -24.0522 -24.0522 -24.0414 -24.0414 -24.0315 -24.0315 -15.3072 -15.3072 -15.2830 -15.2830 -12.7007 -12.7007 -12.6756 -12.6756 -12.0398 -12.0398 -12.0306 -12.0306 -9.8944 -9.8944 -9.8828 -9.8828 -8.9410 -8.9410 -8.9389 -8.9389 -7.7270 -7.7270 -7.6043 -7.6043 -7.1407 -7.1407 -7.1222 -7.1222 -6.9027 -6.9027 -6.8717 -6.8717 -6.2452 -6.2452 -6.1772 -6.1772 -5.4841 -5.4841 -5.3426 -5.3426 -5.2503 -5.2503 -5.1057 -5.1057 -5.0766 -5.0766 -5.0518 -5.0518 -5.0004 -5.0004 -4.8855 -4.8855 -4.7057 -4.7057 -4.6697 -4.6697 -4.1955 -4.1955 -4.1764 -4.1764 -3.9855 -3.9855 -3.9671 -3.9671 -3.2623 -3.2623 -3.2138 -3.2138 -2.7138 -2.7138 -2.6621 -2.6621 -2.3650 -2.3650 -2.1694 -2.1694 -2.1031 -2.1031 -2.0756 -2.0756 -1.6905 -1.6905 -1.6330 -1.6330 0.2354 0.2354 0.2823 0.2823 0.8526 0.8526 0.8901 0.8901 5.1494 5.1494 5.1872 5.1872 5.8962 5.8962 5.9738 5.9738 6.6303 6.6303 6.8504 6.8504 7.4123 7.4123 8.2311 8.2311 8.9126 8.9126 9.2471 9.2471 9.3797 9.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4600-0.7175 ( 11210 PWs) bands (ev): -24.4319 -24.4319 -24.4208 -24.4208 -24.4061 -24.4061 -24.3973 -24.3973 -24.0593 -24.0593 -24.0573 -24.0573 -24.0395 -24.0395 -24.0317 -24.0317 -15.3098 -15.3098 -15.3033 -15.3033 -12.6737 -12.6737 -12.6561 -12.6561 -12.0455 -12.0455 -12.0105 -12.0105 -9.8456 -9.8456 -9.8267 -9.8267 -8.9825 -8.9825 -8.9459 -8.9459 -7.7903 -7.7903 -7.7124 -7.7124 -7.1793 -7.1793 -7.1268 -7.1268 -6.9720 -6.9720 -6.9293 -6.9293 -6.2255 -6.2255 -6.2241 -6.2241 -5.4707 -5.4707 -5.3865 -5.3865 -5.1779 -5.1779 -5.1722 -5.1722 -5.0093 -5.0093 -4.9803 -4.9803 -4.9013 -4.9013 -4.8713 -4.8713 -4.6901 -4.6901 -4.6153 -4.6153 -4.1597 -4.1597 -4.0939 -4.0939 -4.0375 -4.0375 -4.0115 -4.0115 -3.3260 -3.3260 -3.2574 -3.2574 -2.7077 -2.7077 -2.6260 -2.6260 -2.3275 -2.3275 -2.1700 -2.1700 -2.0665 -2.0665 -2.0312 -2.0312 -1.6414 -1.6414 -1.5836 -1.5836 0.1847 0.1847 0.2102 0.2102 0.8482 0.8482 0.8969 0.8969 5.0736 5.0736 5.1575 5.1575 5.9558 5.9558 5.9590 5.9590 6.3739 6.3739 6.9234 6.9234 7.1917 7.1917 7.6493 7.6493 9.0330 9.0330 9.0624 9.0624 9.5855 9.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9200-0.2984 ( 11182 PWs) bands (ev): -24.4462 -24.4462 -24.4307 -24.4307 -24.3856 -24.3856 -24.3759 -24.3759 -24.0607 -24.0607 -24.0591 -24.0591 -24.0391 -24.0391 -24.0340 -24.0340 -15.2911 -15.2911 -15.2885 -15.2885 -12.6754 -12.6754 -12.6574 -12.6574 -12.0894 -12.0894 -12.0352 -12.0352 -9.8906 -9.8906 -9.8624 -9.8624 -8.9830 -8.9830 -8.9244 -8.9244 -7.7832 -7.7832 -7.6791 -7.6791 -7.1793 -7.1793 -7.1355 -7.1355 -6.9616 -6.9616 -6.9365 -6.9365 -6.2193 -6.2193 -6.2108 -6.2108 -5.7828 -5.7828 -5.4261 -5.4261 -5.2004 -5.2004 -5.1804 -5.1804 -5.1574 -5.1574 -5.1491 -5.1491 -4.9399 -4.9399 -4.8934 -4.8934 -4.6467 -4.6467 -4.4749 -4.4749 -4.0946 -4.0946 -4.0806 -4.0806 -4.0150 -4.0150 -3.9880 -3.9880 -3.3456 -3.3456 -3.2392 -3.2392 -2.7291 -2.7291 -2.6123 -2.6123 -2.3095 -2.3095 -2.1405 -2.1405 -2.0846 -2.0846 -2.0247 -2.0247 -1.5097 -1.5097 -1.5001 -1.5001 0.1281 0.1281 0.2709 0.2709 1.0454 1.0454 1.0927 1.0927 5.3089 5.3089 5.3496 5.3496 5.8558 5.8558 5.9135 5.9135 6.5787 6.5787 7.2315 7.2315 7.4067 7.4067 7.9768 7.9768 8.7363 8.7363 9.3209 9.3209 9.6144 9.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9200 0.2699 ( 11140 PWs) bands (ev): -24.4417 -24.4417 -24.4153 -24.4153 -24.4022 -24.4022 -24.3800 -24.3800 -24.0577 -24.0577 -24.0464 -24.0464 -24.0458 -24.0458 -24.0424 -24.0424 -15.2818 -15.2818 -15.2734 -15.2734 -12.6951 -12.6951 -12.6933 -12.6933 -12.0792 -12.0792 -12.0570 -12.0570 -9.9280 -9.9280 -9.9246 -9.9246 -8.9392 -8.9392 -8.9196 -8.9196 -7.6691 -7.6691 -7.6675 -7.6675 -7.0587 -7.0587 -7.0457 -7.0457 -6.9409 -6.9409 -6.9350 -6.9350 -6.2089 -6.2089 -6.2051 -6.2051 -5.6631 -5.6631 -5.5379 -5.5379 -5.2423 -5.2423 -5.2396 -5.2396 -5.1877 -5.1877 -5.0758 -5.0758 -4.8896 -4.8896 -4.8144 -4.8144 -4.7598 -4.7598 -4.6844 -4.6844 -4.1856 -4.1856 -4.1576 -4.1576 -3.9970 -3.9970 -3.9475 -3.9475 -3.2460 -3.2460 -3.2321 -3.2321 -2.6972 -2.6972 -2.6798 -2.6798 -2.3107 -2.3107 -2.2937 -2.2937 -2.0473 -2.0473 -2.0438 -2.0438 -1.5650 -1.5650 -1.5387 -1.5387 0.2022 0.2022 0.2799 0.2799 1.0824 1.0824 1.1028 1.1028 5.4128 5.4128 5.4402 5.4402 5.8113 5.8113 5.8673 5.8673 6.9583 6.9583 7.2386 7.2386 7.6277 7.6277 8.2609 8.2609 9.2020 9.2020 9.2867 9.2867 9.6086 9.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9200-0.8667 ( 11175 PWs) bands (ev): -24.4248 -24.4248 -24.4151 -24.4151 -24.4075 -24.4075 -24.3919 -24.3919 -24.0597 -24.0597 -24.0542 -24.0542 -24.0456 -24.0456 -24.0329 -24.0329 -15.2905 -15.2905 -15.2795 -15.2795 -12.6880 -12.6880 -12.6687 -12.6687 -12.0800 -12.0800 -12.0486 -12.0486 -9.9104 -9.9104 -9.8852 -9.8852 -8.9650 -8.9650 -8.9225 -8.9225 -7.7568 -7.7568 -7.6383 -7.6383 -7.1599 -7.1599 -7.1283 -7.1283 -6.9294 -6.9294 -6.9060 -6.9060 -6.2222 -6.2222 -6.2027 -6.2027 -5.6963 -5.6963 -5.5693 -5.5693 -5.2268 -5.2268 -5.1658 -5.1658 -5.0829 -5.0829 -5.0291 -5.0291 -4.9909 -4.9909 -4.8343 -4.8343 -4.6738 -4.6738 -4.6400 -4.6400 -4.1556 -4.1556 -4.1465 -4.1465 -4.0048 -4.0048 -3.9737 -3.9737 -3.3138 -3.3138 -3.2244 -3.2244 -2.7284 -2.7284 -2.6314 -2.6314 -2.3396 -2.3396 -2.1473 -2.1473 -2.0996 -2.0996 -2.0428 -2.0428 -1.5421 -1.5421 -1.5100 -1.5100 0.1807 0.1807 0.2594 0.2594 1.0705 1.0705 1.0860 1.0860 5.3559 5.3559 5.4062 5.4062 5.8595 5.8595 5.8597 5.8597 6.7825 6.7825 7.3688 7.3688 7.6629 7.6629 7.9849 7.9849 8.9566 8.9566 9.2447 9.2447 9.3928 9.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 11212 PWs) bands (ev): -24.4729 -24.4729 -24.4533 -24.4533 -24.3762 -24.3762 -24.3606 -24.3606 -24.0642 -24.0642 -24.0583 -24.0583 -24.0334 -24.0334 -24.0317 -24.0317 -15.3096 -15.3096 -15.2949 -15.2949 -12.6983 -12.6983 -12.6833 -12.6833 -12.0239 -12.0239 -12.0094 -12.0094 -9.8799 -9.8799 -9.8789 -9.8789 -8.9454 -8.9454 -8.9342 -8.9342 -7.6897 -7.6897 -7.6287 -7.6287 -7.0883 -7.0883 -7.0780 -7.0780 -6.9344 -6.9344 -6.9134 -6.9134 -6.2320 -6.2320 -6.1773 -6.1773 -5.2974 -5.2974 -5.2918 -5.2918 -5.2450 -5.2450 -5.1726 -5.1726 -5.0793 -5.0793 -5.0727 -5.0727 -4.9486 -4.9486 -4.7998 -4.7998 -4.7450 -4.7450 -4.7219 -4.7219 -4.2229 -4.2229 -4.1534 -4.1534 -3.9568 -3.9568 -3.9399 -3.9399 -3.2321 -3.2321 -3.2177 -3.2177 -2.6977 -2.6977 -2.6827 -2.6827 -2.3475 -2.3475 -2.2679 -2.2679 -2.0598 -2.0598 -2.0554 -2.0554 -1.7506 -1.7506 -1.7461 -1.7461 0.2429 0.2429 0.2681 0.2681 0.7652 0.7652 0.8105 0.8105 5.0148 5.0148 5.0438 5.0438 5.9669 5.9669 5.9817 5.9817 6.1078 6.1078 6.3647 6.3647 7.5406 7.5406 8.1591 8.1591 8.7065 8.7065 9.2639 9.2639 9.2798 9.2798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.5683 ( 11199 PWs) bands (ev): -24.4468 -24.4468 -24.4340 -24.4340 -24.3957 -24.3957 -24.3894 -24.3894 -24.0611 -24.0611 -24.0542 -24.0542 -24.0376 -24.0376 -24.0324 -24.0324 -15.3162 -15.3162 -15.3089 -15.3089 -12.6772 -12.6772 -12.6684 -12.6684 -12.0105 -12.0105 -12.0049 -12.0049 -9.8318 -9.8318 -9.8305 -9.8305 -8.9650 -8.9650 -8.9599 -8.9599 -7.7396 -7.7396 -7.7106 -7.7106 -7.1585 -7.1585 -7.1295 -7.1295 -6.9678 -6.9678 -6.9406 -6.9406 -6.2275 -6.2275 -6.2063 -6.2063 -5.2693 -5.2693 -5.1893 -5.1893 -5.1350 -5.1350 -5.0970 -5.0970 -5.0613 -5.0613 -5.0266 -5.0266 -4.9416 -4.9416 -4.8272 -4.8272 -4.7723 -4.7723 -4.7119 -4.7119 -4.1720 -4.1720 -4.1555 -4.1555 -4.0155 -4.0155 -4.0067 -4.0067 -3.2794 -3.2794 -3.2718 -3.2718 -2.6743 -2.6743 -2.6651 -2.6651 -2.2768 -2.2768 -2.1920 -2.1920 -2.1150 -2.1150 -2.0562 -2.0562 -1.7071 -1.7071 -1.7033 -1.7033 0.1848 0.1848 0.1951 0.1951 0.7863 0.7863 0.8110 0.8110 4.9531 4.9531 4.9722 4.9722 5.9994 5.9994 6.0278 6.0278 6.3208 6.3208 6.5256 6.5256 7.3196 7.3196 7.6036 7.6036 9.0234 9.0234 9.2871 9.2871 9.3324 9.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4600-0.1492 ( 11176 PWs) bands (ev): -24.4624 -24.4624 -24.4461 -24.4461 -24.3789 -24.3789 -24.3666 -24.3666 -24.0622 -24.0622 -24.0546 -24.0546 -24.0382 -24.0382 -24.0340 -24.0340 -15.3017 -15.3017 -15.2930 -15.2930 -12.6844 -12.6844 -12.6792 -12.6792 -12.0449 -12.0449 -12.0248 -12.0248 -9.8789 -9.8789 -9.8741 -9.8741 -8.9544 -8.9544 -8.9355 -8.9355 -7.6922 -7.6922 -7.6823 -7.6823 -7.0988 -7.0988 -7.0893 -7.0893 -6.9680 -6.9680 -6.9517 -6.9517 -6.2163 -6.2163 -6.1907 -6.1907 -5.4989 -5.4989 -5.3808 -5.3808 -5.2031 -5.2031 -5.1837 -5.1837 -5.0933 -5.0933 -5.0765 -5.0765 -4.8997 -4.8997 -4.8381 -4.8381 -4.8008 -4.8008 -4.6195 -4.6195 -4.1683 -4.1683 -4.1218 -4.1218 -3.9671 -3.9671 -3.9581 -3.9581 -3.2583 -3.2583 -3.2486 -3.2486 -2.6842 -2.6842 -2.6715 -2.6715 -2.2699 -2.2699 -2.2274 -2.2274 -2.0917 -2.0917 -2.0607 -2.0607 -1.6481 -1.6481 -1.6452 -1.6452 0.2249 0.2249 0.2663 0.2663 0.8518 0.8518 0.8912 0.8912 5.1546 5.1546 5.1807 5.1807 5.9098 5.9098 5.9479 5.9479 6.2906 6.2906 6.5471 6.5471 7.4622 7.4622 7.8186 7.8186 8.9733 8.9733 9.2826 9.2826 9.5135 9.5135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4600 0.4191 ( 11181 PWs) bands (ev): -24.4502 -24.4502 -24.4351 -24.4351 -24.3896 -24.3896 -24.3799 -24.3799 -24.0614 -24.0614 -24.0560 -24.0560 -24.0380 -24.0380 -24.0334 -24.0334 -15.3012 -15.3012 -15.2891 -15.2891 -12.6937 -12.6937 -12.6811 -12.6811 -12.0387 -12.0387 -12.0341 -12.0341 -9.8906 -9.8906 -9.8848 -9.8848 -8.9400 -8.9400 -8.9389 -8.9389 -7.7025 -7.7025 -7.6422 -7.6422 -7.1114 -7.1114 -7.0762 -7.0762 -6.9491 -6.9491 -6.9043 -6.9043 -6.2262 -6.2262 -6.1905 -6.1905 -5.4369 -5.4369 -5.3221 -5.3221 -5.3051 -5.3051 -5.1679 -5.1679 -5.0773 -5.0773 -5.0563 -5.0563 -4.9471 -4.9471 -4.7887 -4.7887 -4.7739 -4.7739 -4.6858 -4.6858 -4.1942 -4.1942 -4.1687 -4.1687 -3.9894 -3.9894 -3.9723 -3.9723 -3.2530 -3.2530 -3.2287 -3.2287 -2.6983 -2.6983 -2.6720 -2.6720 -2.3456 -2.3456 -2.2575 -2.2575 -2.0625 -2.0625 -2.0545 -2.0545 -1.6727 -1.6727 -1.6434 -1.6434 0.2471 0.2471 0.2705 0.2705 0.8619 0.8619 0.8806 0.8806 5.1593 5.1593 5.1782 5.1782 5.9145 5.9145 5.9534 5.9534 6.6661 6.6661 6.7802 6.7802 7.5388 7.5388 7.9193 7.9193 9.0530 9.0530 9.2912 9.2913 9.4973 9.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4600-0.7175 ( 11181 PWs) bands (ev): -24.4294 -24.4294 -24.4240 -24.4240 -24.4035 -24.4035 -24.3992 -24.3992 -24.0587 -24.0587 -24.0576 -24.0576 -24.0375 -24.0375 -24.0336 -24.0336 -15.3081 -15.3081 -15.3049 -15.3049 -12.6696 -12.6696 -12.6608 -12.6608 -12.0366 -12.0366 -12.0190 -12.0190 -9.8410 -9.8410 -9.8311 -9.8311 -8.9733 -8.9733 -8.9550 -8.9550 -7.7650 -7.7650 -7.7223 -7.7223 -7.1853 -7.1853 -7.1412 -7.1412 -6.9731 -6.9731 -6.9449 -6.9449 -6.2216 -6.2216 -6.2166 -6.2166 -5.4170 -5.4170 -5.3579 -5.3579 -5.2123 -5.2123 -5.1338 -5.1338 -5.0776 -5.0776 -5.0345 -5.0345 -4.8836 -4.8836 -4.7772 -4.7772 -4.7290 -4.7290 -4.6572 -4.6572 -4.1271 -4.1271 -4.0934 -4.0934 -4.0435 -4.0435 -4.0319 -4.0319 -3.3109 -3.3109 -3.2766 -3.2766 -2.6843 -2.6843 -2.6427 -2.6427 -2.2821 -2.2821 -2.1711 -2.1711 -2.1010 -2.1010 -2.0406 -2.0406 -1.6242 -1.6242 -1.5949 -1.5949 0.1934 0.1934 0.2061 0.2061 0.8590 0.8590 0.8834 0.8834 5.0915 5.0915 5.1333 5.1333 5.9542 5.9542 5.9577 5.9577 6.4787 6.4787 6.7401 6.7401 7.3094 7.3094 7.5426 7.5426 9.0588 9.0588 9.1292 9.1292 9.5365 9.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9200-0.2984 ( 11174 PWs) bands (ev): -24.4428 -24.4428 -24.4352 -24.4352 -24.3825 -24.3825 -24.3778 -24.3778 -24.0605 -24.0605 -24.0597 -24.0597 -24.0376 -24.0376 -24.0351 -24.0351 -15.2904 -15.2904 -15.2891 -15.2891 -12.6710 -12.6710 -12.6620 -12.6620 -12.0765 -12.0765 -12.0494 -12.0494 -9.8814 -9.8814 -9.8671 -9.8671 -8.9689 -8.9689 -8.9396 -8.9396 -7.7623 -7.7623 -7.7097 -7.7097 -7.1609 -7.1609 -7.1260 -7.1260 -6.9725 -6.9725 -6.9528 -6.9528 -6.2123 -6.2123 -6.2056 -6.2056 -5.7476 -5.7476 -5.5995 -5.5995 -5.2199 -5.2199 -5.1518 -5.1518 -5.0953 -5.0953 -5.0132 -5.0132 -4.9149 -4.9149 -4.8296 -4.8296 -4.7085 -4.7085 -4.5998 -4.5998 -4.0882 -4.0882 -4.0836 -4.0836 -4.0008 -4.0008 -3.9899 -3.9899 -3.3215 -3.3215 -3.2692 -3.2692 -2.6939 -2.6939 -2.6351 -2.6351 -2.2782 -2.2782 -2.1843 -2.1843 -2.0717 -2.0717 -2.0250 -2.0250 -1.5083 -1.5083 -1.5033 -1.5033 0.1692 0.1692 0.2407 0.2407 1.0539 1.0539 1.0773 1.0773 5.3123 5.3123 5.3333 5.3333 5.8701 5.8701 5.8988 5.8988 6.6882 6.6882 6.9645 6.9645 7.6113 7.6113 7.8444 7.8444 8.8779 8.8779 9.1735 9.1735 9.6413 9.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9200 0.2699 ( 11164 PWs) bands (ev): -24.4373 -24.4373 -24.4257 -24.4257 -24.3928 -24.3928 -24.3834 -24.3834 -24.0557 -24.0557 -24.0509 -24.0509 -24.0433 -24.0433 -24.0424 -24.0424 -15.2797 -15.2797 -15.2755 -15.2755 -12.6950 -12.6950 -12.6941 -12.6941 -12.0733 -12.0733 -12.0622 -12.0622 -9.9278 -9.9278 -9.9261 -9.9261 -8.9334 -8.9334 -8.9236 -8.9236 -7.6546 -7.6546 -7.6530 -7.6530 -7.0745 -7.0745 -7.0675 -7.0675 -6.9515 -6.9515 -6.9466 -6.9466 -6.2137 -6.2137 -6.2051 -6.2051 -5.6125 -5.6125 -5.5244 -5.5244 -5.2112 -5.2112 -5.1834 -5.1834 -5.1672 -5.1672 -5.1109 -5.1109 -4.9242 -4.9242 -4.9028 -4.9028 -4.7555 -4.7555 -4.6853 -4.6853 -4.1812 -4.1812 -4.1442 -4.1442 -3.9988 -3.9988 -3.9610 -3.9610 -3.2434 -3.2434 -3.2363 -3.2363 -2.6900 -2.6900 -2.6814 -2.6814 -2.2752 -2.2752 -2.2617 -2.2617 -2.0775 -2.0775 -2.0701 -2.0701 -1.5582 -1.5582 -1.5450 -1.5450 0.2216 0.2216 0.2604 0.2604 1.0883 1.0883 1.0986 1.0986 5.4194 5.4194 5.4332 5.4332 5.8255 5.8255 5.8535 5.8535 6.9951 6.9951 7.1220 7.1220 7.7707 7.7707 8.0578 8.0578 9.2930 9.2930 9.3472 9.3472 9.5998 9.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9200-0.8667 ( 11172 PWs) bands (ev): -24.4234 -24.4234 -24.4192 -24.4192 -24.4019 -24.4019 -24.3948 -24.3948 -24.0590 -24.0590 -24.0566 -24.0566 -24.0414 -24.0414 -24.0354 -24.0354 -15.2878 -15.2878 -15.2823 -15.2823 -12.6829 -12.6829 -12.6732 -12.6732 -12.0732 -12.0732 -12.0575 -12.0575 -9.9019 -9.9019 -9.8893 -9.8893 -8.9544 -8.9544 -8.9331 -8.9331 -7.7345 -7.7345 -7.6767 -7.6767 -7.1350 -7.1350 -7.1041 -7.1041 -6.9638 -6.9638 -6.9220 -6.9220 -6.2202 -6.2202 -6.2099 -6.2099 -5.6389 -5.6389 -5.5572 -5.5572 -5.2494 -5.2494 -5.2384 -5.2384 -5.0829 -5.0829 -5.0360 -5.0360 -4.9271 -4.9271 -4.7816 -4.7816 -4.7089 -4.7089 -4.6792 -4.6792 -4.1493 -4.1493 -4.1177 -4.1177 -4.0182 -4.0182 -3.9876 -3.9876 -3.2949 -3.2949 -3.2505 -3.2505 -2.6985 -2.6985 -2.6495 -2.6495 -2.3153 -2.3153 -2.2247 -2.2247 -2.0620 -2.0620 -2.0311 -2.0311 -1.5340 -1.5340 -1.5178 -1.5178 0.2022 0.2022 0.2415 0.2415 1.0741 1.0741 1.0822 1.0822 5.3644 5.3644 5.3897 5.3897 5.8589 5.8589 5.8593 5.8593 6.8903 6.8903 7.1643 7.1643 7.7599 7.7599 7.9177 7.9177 8.9554 8.9554 9.1199 9.1200 9.5633 9.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.2605 ev ! total energy = -543.11186690 Ry Harris-Foulkes estimate = -543.11186690 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -375.19574390 Ry hartree contribution = 232.74110029 Ry xc contribution = -135.14701842 Ry ewald contribution = -265.51020487 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HC3F2.save init_run : 11.12s CPU 6.16s WALL ( 1 calls) electrons : 205.55s CPU 129.05s WALL ( 1 calls) Called by init_run: wfcinit : 9.77s CPU 5.24s WALL ( 1 calls) potinit : 0.36s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 164.24s CPU 107.60s WALL ( 10 calls) sum_band : 39.88s CPU 20.64s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.20s CPU 0.10s WALL ( 11 calls) newd : 0.90s CPU 0.51s WALL ( 11 calls) mix_rho : 0.17s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.31s WALL ( 336 calls) cegterg : 160.08s CPU 105.39s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.20s CPU 0.61s WALL ( 160 calls) addusdens : 0.54s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 120.64s CPU 70.34s WALL ( 664 calls) s_psi : 7.94s CPU 5.53s WALL ( 664 calls) g_psi : 0.19s CPU 0.15s WALL ( 488 calls) cdiaghg : 20.23s CPU 19.10s WALL ( 648 calls) cegterg:over : 4.97s CPU 4.97s WALL ( 488 calls) cegterg:upda : 5.90s CPU 4.28s WALL ( 488 calls) cegterg:last : 1.46s CPU 1.45s WALL ( 160 calls) cdiaghg:chol : 1.21s CPU 1.17s WALL ( 648 calls) cdiaghg:inve : 0.82s CPU 0.83s WALL ( 648 calls) cdiaghg:para : 1.61s CPU 1.55s WALL ( 1296 calls) Called by h_psi: h_psi:vloc : 103.09s CPU 58.56s WALL ( 664 calls) h_psi:vnl : 16.90s CPU 11.42s WALL ( 664 calls) add_vuspsi : 8.11s CPU 5.44s WALL ( 664 calls) General routines calbec : 13.55s CPU 8.40s WALL ( 824 calls) fft : 0.40s CPU 0.23s WALL ( 325 calls) ffts : 0.14s CPU 0.05s WALL ( 84 calls) fftw : 127.98s CPU 70.85s WALL ( 279728 calls) interpolate : 0.22s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 46.34s CPU 27.48s WALL ( 280137 calls) PWSCF : 3m41.28s CPU 2m23.75s WALL This run was terminated on: 0:28:38 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=