Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 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 55 55 15 1268 1268 193 Max 56 56 17 1272 1272 196 Sum 2009 2009 577 45723 45723 6987 bravais-lattice index = 14 lattice parameter (alat) = 8.8725 a.u. unit-cell volume = 472.9973 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.872452 celldm(2)= 1.000000 celldm(3)= 0.677217 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.677217 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.476632 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Co 17.00 58.93320 Co( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3386083 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3386083 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3386083 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3386083 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3386083 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3386083 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3386083 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3386083 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2109475), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4218949), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6328424), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2109475), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4218949), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6328424), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2109475), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4218949), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6328424), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2109475), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4218949), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6328424), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2109475), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4218949), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6328424), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2109475), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4218949), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6328424), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 45723 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 324, 74) NL pseudopotentials 0.31 Mb ( 162, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1269) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 324, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.28 Mb ( 124, 2, 74) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.99942, renormalised to 62.00000 Starting wfc are 72 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 28.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 6.5 secs total energy = -756.47811682 Ry Harris-Foulkes estimate = -757.11508058 Ry estimated scf accuracy < 0.94420734 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 2.3 total cpu time spent up to now is 10.5 secs total energy = -755.72529383 Ry Harris-Foulkes estimate = -757.61682499 Ry estimated scf accuracy < 6.02742265 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 2.0 total cpu time spent up to now is 14.1 secs total energy = -756.87357727 Ry Harris-Foulkes estimate = -756.91741555 Ry estimated scf accuracy < 0.16192414 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -756.88238554 Ry Harris-Foulkes estimate = -756.88786693 Ry estimated scf accuracy < 0.02191252 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 1.4 total cpu time spent up to now is 19.9 secs total energy = -756.88277395 Ry Harris-Foulkes estimate = -756.88440964 Ry estimated scf accuracy < 0.00483944 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 2.5 total cpu time spent up to now is 23.2 secs total energy = -756.88353762 Ry Harris-Foulkes estimate = -756.88357412 Ry estimated scf accuracy < 0.00008750 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.8 total cpu time spent up to now is 27.3 secs total energy = -756.88356215 Ry Harris-Foulkes estimate = -756.88356953 Ry estimated scf accuracy < 0.00003367 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 29.9 secs total energy = -756.88356187 Ry Harris-Foulkes estimate = -756.88356525 Ry estimated scf accuracy < 0.00000865 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 33.2 secs total energy = -756.88356356 Ry Harris-Foulkes estimate = -756.88356369 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 2.4 total cpu time spent up to now is 36.7 secs total energy = -756.88356359 Ry Harris-Foulkes estimate = -756.88356360 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5729 PWs) bands (ev): -84.2540 -84.2540 -84.2539 -84.2539 -49.9497 -49.9497 -49.9470 -49.9470 -48.2822 -48.2822 -48.2799 -48.2799 -48.1323 -48.1323 -48.1283 -48.1283 -17.1342 -17.1342 -16.4691 -16.4691 -16.4227 -16.4227 -16.4182 -16.4182 -0.6653 -0.6653 0.4184 0.4184 1.0355 1.0355 1.2900 1.2900 1.2941 1.2941 1.5225 1.5225 1.5811 1.5811 1.5938 1.5938 2.5678 2.5678 3.0659 3.0659 3.1059 3.1059 3.4218 3.4218 6.4381 6.4381 6.5568 6.5568 6.6270 6.6270 6.6387 6.6387 6.7529 6.7529 7.0866 7.0866 7.4685 7.4685 8.0886 8.0886 8.1340 8.1340 8.5560 8.5560 10.1985 10.1985 15.7152 15.7152 15.7716 15.7716 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 0.9237 0.9237 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 0.2109 ( 5709 PWs) bands (ev): -84.2538 -84.2538 -84.2532 -84.2532 -49.9503 -49.9503 -49.9480 -49.9480 -48.2835 -48.2835 -48.2818 -48.2818 -48.1319 -48.1319 -48.1282 -48.1282 -17.0751 -17.0751 -16.4727 -16.4727 -16.4225 -16.4225 -16.4185 -16.4185 -0.5296 -0.5296 0.4625 0.4625 1.1487 1.1487 1.1498 1.1498 1.1739 1.1739 1.3158 1.3158 1.7656 1.7656 1.7771 1.7771 2.1883 2.1883 2.9353 2.9353 2.9723 2.9723 3.3417 3.3417 6.4712 6.4712 6.6472 6.6472 6.6741 6.6741 6.6922 6.6922 6.7454 6.7454 7.2152 7.2152 7.4082 7.4082 7.9452 7.9452 7.9918 7.9918 8.4293 8.4293 10.7669 10.7669 16.2277 16.2277 16.2844 16.2844 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 0.9990 0.9990 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 0.4219 ( 5701 PWs) bands (ev): -84.2536 -84.2536 -84.2524 -84.2524 -49.9520 -49.9520 -49.9499 -49.9499 -48.2872 -48.2872 -48.2855 -48.2855 -48.1307 -48.1307 -48.1280 -48.1280 -16.9219 -16.9219 -16.4999 -16.4999 -16.4220 -16.4220 -16.4193 -16.4193 -0.1791 -0.1791 0.5400 0.5400 0.9002 0.9002 1.0887 1.0887 1.0983 1.0983 1.4330 1.4330 1.5354 1.5354 1.9113 1.9113 1.9141 1.9141 2.6600 2.6600 2.6843 2.6843 3.0791 3.0791 6.5457 6.5457 6.7340 6.7340 6.7997 6.7997 6.8170 6.8170 6.8173 6.8173 7.2481 7.2481 7.4560 7.4560 7.6908 7.6908 7.7372 7.7372 8.1071 8.1071 12.1931 12.1931 17.0961 17.0961 17.4490 17.4490 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 0.9682 0.9682 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 0.6328 ( 5721 PWs) bands (ev): -84.2538 -84.2538 -84.2525 -84.2525 -49.9528 -49.9528 -49.9525 -49.9525 -48.2895 -48.2895 -48.2893 -48.2893 -48.1294 -48.1294 -48.1287 -48.1287 -16.7359 -16.7359 -16.5837 -16.5837 -16.4213 -16.4213 -16.4203 -16.4203 0.2366 0.2366 0.5193 0.5193 0.6604 0.6604 0.8201 0.8201 1.2163 1.2163 1.2255 1.2255 1.7364 1.7364 1.7440 1.7440 2.0635 2.0635 2.5416 2.5416 2.5466 2.5466 2.6254 2.6254 6.6856 6.6856 6.8196 6.8196 6.8225 6.8225 6.9298 6.9298 6.9576 6.9576 7.0504 7.0504 7.5272 7.5272 7.5363 7.5363 7.6417 7.6417 7.7965 7.7965 14.0032 14.0032 15.8451 15.8451 18.7033 18.7043 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 0.1391 0.1391 0.0768 0.0768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 5715 PWs) bands (ev): -84.2538 -84.2538 -84.2536 -84.2536 -49.9494 -49.9494 -49.9471 -49.9471 -48.2819 -48.2819 -48.2802 -48.2802 -48.1319 -48.1319 -48.1285 -48.1285 -17.0788 -17.0788 -16.5607 -16.5607 -16.4154 -16.4154 -16.3955 -16.3955 -0.5046 -0.5046 0.4052 0.4052 1.1166 1.1166 1.2663 1.2663 1.2829 1.2829 1.5195 1.5195 1.6203 1.6203 1.6490 1.6490 2.4605 2.4605 2.7595 2.7595 3.0082 3.0082 3.3388 3.3388 6.5571 6.5571 6.6008 6.6008 6.6802 6.6802 6.6875 6.6875 6.8314 6.8314 7.1767 7.1767 7.4003 7.4003 8.0502 8.0502 8.0906 8.0906 8.4252 8.4252 10.6798 10.6798 14.8631 14.8631 16.0107 16.0107 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 0.9995 0.9995 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 0.2000 0.2109 ( 5729 PWs) bands (ev): -84.2539 -84.2539 -84.2538 -84.2538 -49.9502 -49.9502 -49.9482 -49.9482 -48.2835 -48.2835 -48.2819 -48.2819 -48.1316 -48.1316 -48.1286 -48.1286 -17.0235 -17.0235 -16.5494 -16.5494 -16.4171 -16.4171 -16.4037 -16.4037 -0.3791 -0.3791 0.4597 0.4597 1.0509 1.0509 1.1528 1.1528 1.2660 1.2660 1.4532 1.4532 1.6729 1.6729 1.8034 1.8034 2.0047 2.0047 2.8057 2.8057 2.9184 2.9184 3.2768 3.2768 6.5659 6.5659 6.6690 6.6690 6.6903 6.6903 6.7251 6.7251 6.8459 6.8459 7.2903 7.2903 7.3530 7.3530 7.8552 7.8552 7.9422 7.9422 8.3868 8.3868 11.2028 11.2028 15.2839 15.2839 16.5050 16.5050 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 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 0.2000 0.4219 ( 5719 PWs) bands (ev): -84.2535 -84.2535 -84.2532 -84.2532 -49.9519 -49.9519 -49.9503 -49.9503 -48.2872 -48.2872 -48.2857 -48.2857 -48.1305 -48.1305 -48.1284 -48.1284 -16.8811 -16.8811 -16.5338 -16.5338 -16.4285 -16.4285 -16.4221 -16.4221 -0.0670 -0.0670 0.5660 0.5660 0.8111 0.8111 1.0820 1.0820 1.1108 1.1108 1.2245 1.2245 1.7234 1.7234 1.8362 1.8362 1.8747 1.8747 2.6512 2.6512 2.7157 2.7157 3.0851 3.0851 6.5887 6.5887 6.6624 6.6624 6.7928 6.7928 6.8248 6.8248 6.9284 6.9284 7.2186 7.2186 7.4469 7.4469 7.5186 7.5186 7.7875 7.7875 8.2437 8.2437 12.5193 12.5193 16.2536 16.2536 17.4248 17.4248 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 0.9834 0.9834 0.2330 0.2330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6328 ( 5709 PWs) bands (ev): -84.2531 -84.2531 -84.2527 -84.2527 -49.9530 -49.9530 -49.9522 -49.9522 -48.2899 -48.2899 -48.2887 -48.2887 -48.1295 -48.1295 -48.1285 -48.1285 -16.7105 -16.7105 -16.5777 -16.5777 -16.4414 -16.4414 -16.4317 -16.4317 0.2634 0.2634 0.5461 0.5461 0.5884 0.5884 0.6699 0.6699 1.2277 1.2277 1.2869 1.2869 1.6262 1.6262 1.7087 1.7087 2.2291 2.2291 2.5024 2.5024 2.5865 2.5865 2.7513 2.7513 6.6658 6.6658 6.7105 6.7105 6.7938 6.7938 6.8552 6.8552 7.0325 7.0325 7.1117 7.1117 7.3087 7.3087 7.3551 7.3551 7.9144 7.9144 8.0740 8.0740 14.2227 14.2227 16.0007 16.0007 17.4291 17.4291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5742 PWs) bands (ev): -84.2543 -84.2543 -84.2540 -84.2540 -49.9488 -49.9488 -49.9481 -49.9481 -48.2814 -48.2814 -48.2808 -48.2808 -48.1310 -48.1310 -48.1298 -48.1298 -16.9298 -16.9298 -16.7357 -16.7357 -16.4030 -16.4030 -16.3919 -16.3919 -0.1133 -0.1133 0.2584 0.2584 1.2504 1.2504 1.2619 1.2619 1.3489 1.3489 1.4560 1.4560 1.7013 1.7013 1.8943 1.8943 2.1061 2.1061 2.2013 2.2013 2.9667 2.9667 3.1322 3.1322 6.6785 6.6785 6.6905 6.6905 6.7473 6.7473 6.7565 6.7565 7.0129 7.0129 7.2213 7.2213 7.5463 7.5463 7.9799 7.9799 8.0066 8.0066 8.0558 8.0558 11.8816 11.8816 13.3843 13.3843 16.6897 16.6898 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 0.0382 0.0382 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 0.4000 0.2109 ( 5727 PWs) bands (ev): -84.2538 -84.2538 -84.2537 -84.2537 -49.9496 -49.9496 -49.9488 -49.9488 -48.2832 -48.2832 -48.2822 -48.2822 -48.1306 -48.1306 -48.1294 -48.1294 -16.8854 -16.8854 -16.7070 -16.7070 -16.4086 -16.4086 -16.4010 -16.4010 -0.0064 -0.0064 0.3423 0.3423 1.1093 1.1093 1.1759 1.1759 1.2486 1.2486 1.4151 1.4151 1.7060 1.7060 1.7316 1.7316 1.9417 1.9417 2.4194 2.4194 2.9522 2.9522 3.1148 3.1148 6.6892 6.6892 6.7181 6.7181 6.7692 6.7692 6.7856 6.7856 7.0138 7.0138 7.1935 7.1935 7.5321 7.5321 7.6951 7.6951 7.9321 7.9321 8.1674 8.1674 12.3273 12.3273 13.7873 13.7873 17.1233 17.1233 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 0.1017 0.1017 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 0.4000 0.4219 ( 5709 PWs) bands (ev): -84.2532 -84.2532 -84.2530 -84.2530 -49.9515 -49.9515 -49.9506 -49.9506 -48.2871 -48.2871 -48.2856 -48.2856 -48.1299 -48.1299 -48.1289 -48.1289 -16.7733 -16.7733 -16.6389 -16.6389 -16.4307 -16.4307 -16.4263 -16.4263 0.2329 0.2329 0.5335 0.5335 0.7212 0.7212 0.8376 0.8376 1.1543 1.1543 1.1995 1.1995 1.6237 1.6237 1.6506 1.6506 2.1887 2.1887 2.5138 2.5138 2.8554 2.8554 3.0147 3.0147 6.6253 6.6253 6.6723 6.6723 6.8068 6.8068 6.8503 6.8503 7.0459 7.0459 7.1466 7.1466 7.3271 7.3271 7.3606 7.3606 8.0358 8.0358 8.2559 8.2559 13.4418 13.4418 14.7744 14.7744 17.7216 17.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6328 ( 5707 PWs) bands (ev): -84.2530 -84.2530 -84.2527 -84.2527 -49.9530 -49.9530 -49.9521 -49.9521 -48.2902 -48.2902 -48.2884 -48.2884 -48.1294 -48.1294 -48.1285 -48.1285 -16.6465 -16.6465 -16.5852 -16.5852 -16.4719 -16.4719 -16.4577 -16.4577 0.2795 0.2795 0.3736 0.3736 0.6130 0.6130 0.6839 0.6839 1.2113 1.2113 1.3798 1.3798 1.4347 1.4347 1.6011 1.6011 2.3908 2.3908 2.4464 2.4464 2.7778 2.7778 2.8877 2.8877 6.5656 6.5656 6.5954 6.5954 6.7746 6.7746 6.8433 6.8433 7.0659 7.0659 7.1243 7.1243 7.1822 7.1822 7.2391 7.2391 8.2113 8.2113 8.2902 8.2902 14.9017 14.9017 16.0195 16.0195 16.4994 16.4994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5750 PWs) bands (ev): -84.2547 -84.2547 -84.2540 -84.2540 -49.9495 -49.9495 -49.9475 -49.9475 -48.2819 -48.2819 -48.2805 -48.2805 -48.1319 -48.1319 -48.1289 -48.1289 -17.0294 -17.0294 -16.6015 -16.6015 -16.4344 -16.4344 -16.3898 -16.3898 -0.4097 -0.4097 0.3607 0.3607 1.1828 1.1828 1.2540 1.2540 1.2777 1.2777 1.4421 1.4421 1.7256 1.7256 1.7851 1.7851 2.3802 2.3802 2.5706 2.5706 2.9529 2.9529 3.2565 3.2565 6.5009 6.5009 6.6234 6.6234 6.7020 6.7020 6.7469 6.7469 6.8987 6.8987 7.2463 7.2463 7.3478 7.3478 7.9942 7.9942 8.1088 8.1088 8.2885 8.2885 11.1408 11.1408 14.9705 14.9705 15.3073 15.3073 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 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 = 0.2000 0.2000 0.2109 ( 5728 PWs) bands (ev): -84.2542 -84.2542 -84.2534 -84.2534 -49.9501 -49.9501 -49.9483 -49.9483 -48.2835 -48.2835 -48.2820 -48.2820 -48.1314 -48.1314 -48.1287 -48.1287 -16.9778 -16.9778 -16.5862 -16.5862 -16.4341 -16.4341 -16.3993 -16.3993 -0.3029 -0.3029 0.4255 0.4255 0.9833 0.9833 1.1814 1.1814 1.2977 1.2977 1.5329 1.5329 1.6443 1.6443 1.8710 1.8710 1.9579 1.9579 2.7274 2.7274 2.8667 2.8667 3.2037 3.2037 6.5450 6.5450 6.6405 6.6405 6.7467 6.7467 6.7788 6.7788 6.9040 6.9040 7.2969 7.2969 7.3554 7.3554 7.7714 7.7714 7.9690 7.9690 8.3045 8.3045 11.6189 11.6189 15.3514 15.3514 15.7229 15.7229 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 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 = 0.2000 0.2000 0.4219 ( 5722 PWs) bands (ev): -84.2537 -84.2537 -84.2532 -84.2532 -49.9518 -49.9518 -49.9504 -49.9504 -48.2871 -48.2871 -48.2857 -48.2857 -48.1304 -48.1304 -48.1286 -48.1286 -16.8458 -16.8458 -16.5583 -16.5583 -16.4334 -16.4334 -16.4289 -16.4289 -0.0608 -0.0608 0.5407 0.5407 0.8825 0.8825 0.9060 0.9060 1.0415 1.0415 1.2722 1.2722 1.7627 1.7627 1.8781 1.8781 1.9451 1.9451 2.6653 2.6653 2.7036 2.7036 3.0794 3.0794 6.5876 6.5876 6.6652 6.6652 6.8239 6.8239 6.8319 6.8319 6.9437 6.9437 7.1935 7.1935 7.3269 7.3269 7.6533 7.6533 7.7240 7.7240 8.2658 8.2658 12.8323 12.8323 16.2281 16.2281 16.7097 16.7097 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 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 = 0.2000 0.2000 0.6328 ( 5709 PWs) bands (ev): -84.2533 -84.2533 -84.2525 -84.2525 -49.9530 -49.9530 -49.9522 -49.9522 -48.2900 -48.2900 -48.2886 -48.2886 -48.1295 -48.1295 -48.1285 -48.1285 -16.6914 -16.6914 -16.5749 -16.5749 -16.4613 -16.4613 -16.4327 -16.4327 0.1027 0.1027 0.4953 0.4953 0.6216 0.6216 0.8264 0.8264 0.9397 0.9397 1.3823 1.3823 1.6225 1.6225 1.7251 1.7251 2.3433 2.3433 2.5696 2.5696 2.6007 2.6007 2.8345 2.8345 6.6164 6.6164 6.7208 6.7208 6.8061 6.8061 6.8787 6.8787 6.9370 6.9370 7.1553 7.1553 7.1759 7.1759 7.5300 7.5300 7.7759 7.7759 8.2326 8.2326 14.4291 14.4291 16.1457 16.1457 17.3624 17.3624 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 0.1163 0.1163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5717 PWs) bands (ev): -84.2538 -84.2538 -84.2536 -84.2536 -49.9486 -49.9486 -49.9480 -49.9480 -48.2813 -48.2813 -48.2808 -48.2808 -48.1307 -48.1307 -48.1297 -48.1297 -16.8981 -16.8981 -16.7322 -16.7322 -16.4279 -16.4279 -16.4044 -16.4044 -0.1606 -0.1606 0.1482 0.1482 1.2480 1.2480 1.2601 1.2601 1.3803 1.3803 1.4868 1.4868 1.9267 1.9267 1.9454 1.9454 2.1731 2.1731 2.2193 2.2193 2.8672 2.8672 3.0413 3.0413 6.5739 6.5739 6.6593 6.6593 6.7016 6.7016 6.7525 6.7525 7.0446 7.0446 7.2135 7.2135 7.5211 7.5211 7.9231 7.9231 7.9988 7.9988 8.0765 8.0765 12.2738 12.2738 13.6889 13.6889 15.8666 15.8666 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 0.2028 0.2028 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 = 0.2000 0.4000 0.2109 ( 5722 PWs) bands (ev): -84.2539 -84.2539 -84.2535 -84.2535 -49.9496 -49.9496 -49.9488 -49.9488 -48.2832 -48.2832 -48.2823 -48.2823 -48.1305 -48.1305 -48.1295 -48.1295 -16.8566 -16.8566 -16.7046 -16.7046 -16.4304 -16.4304 -16.4117 -16.4117 -0.0837 -0.0837 0.2146 0.2146 0.9946 0.9946 1.0924 1.0924 1.4520 1.4520 1.5458 1.5458 1.7895 1.7895 1.8992 1.8992 2.0033 2.0033 2.4295 2.4295 2.8581 2.8581 3.0243 3.0243 6.6131 6.6131 6.6752 6.6752 6.7476 6.7476 6.7806 6.7806 7.0271 7.0271 7.1759 7.1759 7.5492 7.5492 7.7206 7.7206 7.9462 7.9462 8.0841 8.0841 12.6778 12.6778 14.0561 14.0561 16.2150 16.2150 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 0.0311 0.0311 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 = 0.2000 0.4000 0.4219 ( 5717 PWs) bands (ev): -84.2533 -84.2533 -84.2532 -84.2532 -49.9514 -49.9514 -49.9507 -49.9507 -48.2870 -48.2870 -48.2858 -48.2858 -48.1299 -48.1299 -48.1290 -48.1290 -16.7533 -16.7533 -16.6407 -16.6407 -16.4393 -16.4393 -16.4350 -16.4350 0.0532 0.0532 0.3129 0.3129 0.7682 0.7682 0.7899 0.7899 1.2373 1.2373 1.3385 1.3385 1.6996 1.6996 1.8217 1.8217 2.2389 2.2389 2.5425 2.5425 2.8172 2.8172 2.9903 2.9903 6.6197 6.6197 6.6928 6.6928 6.7865 6.7865 6.8354 6.8354 7.0159 7.0159 7.1192 7.1192 7.3369 7.3369 7.5086 7.5086 7.9416 7.9416 8.1787 8.1787 13.7043 13.7043 14.9673 14.9673 17.0015 17.0015 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 0.3892 0.3892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6328 ( 5699 PWs) bands (ev): -84.2527 -84.2527 -84.2525 -84.2525 -49.9528 -49.9528 -49.9521 -49.9521 -48.2900 -48.2900 -48.2885 -48.2885 -48.1293 -48.1293 -48.1286 -48.1286 -16.6429 -16.6429 -16.5913 -16.5913 -16.4725 -16.4725 -16.4519 -16.4519 0.0474 0.0474 0.2139 0.2139 0.6320 0.6320 0.7316 0.7316 1.2398 1.2398 1.3745 1.3745 1.5254 1.5254 1.6220 1.6220 2.5078 2.5078 2.5794 2.5794 2.7986 2.7986 2.9209 2.9209 6.5860 6.5860 6.6687 6.6687 6.7806 6.7806 6.8408 6.8408 7.0179 7.0179 7.1215 7.1215 7.1889 7.1889 7.3444 7.3444 8.0383 8.0383 8.2557 8.2557 15.0616 15.0616 16.0997 16.0997 16.6340 16.6341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5718 PWs) bands (ev): -84.2541 -84.2541 -84.2536 -84.2536 -49.9484 -49.9484 -49.9483 -49.9483 -48.2812 -48.2812 -48.2811 -48.2811 -48.1304 -48.1304 -48.1301 -48.1301 -16.8205 -16.8205 -16.7497 -16.7497 -16.4568 -16.4568 -16.4392 -16.4392 -0.1809 -0.1809 -0.0623 -0.0623 1.2477 1.2477 1.2535 1.2535 1.4963 1.4963 1.5715 1.5715 2.0155 2.0155 2.1095 2.1095 2.2852 2.2852 2.4430 2.4430 2.6489 2.6489 2.8318 2.8318 6.4816 6.4816 6.5524 6.5524 6.6407 6.6407 6.6815 6.6815 7.1112 7.1112 7.1760 7.1760 7.5540 7.5540 7.7037 7.7037 8.0722 8.0722 8.1125 8.1125 13.2431 13.2431 14.2849 14.2849 14.7760 14.7760 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 0.0221 0.0221 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 = 0.4000 0.4000 0.2109 ( 5725 PWs) bands (ev): -84.2539 -84.2539 -84.2537 -84.2537 -49.9494 -49.9494 -49.9491 -49.9491 -48.2830 -48.2830 -48.2826 -48.2826 -48.1302 -48.1302 -48.1298 -48.1298 -16.7862 -16.7862 -16.7218 -16.7218 -16.4558 -16.4558 -16.4414 -16.4414 -0.1342 -0.1342 -0.0184 -0.0184 0.9366 0.9366 0.9754 0.9754 1.7239 1.7239 1.7821 1.7821 1.8773 1.8773 1.9761 1.9761 2.2743 2.2743 2.4615 2.4615 2.6712 2.6712 2.8112 2.8112 6.5460 6.5460 6.6123 6.6123 6.6826 6.6826 6.7249 6.7249 7.0682 7.0682 7.1260 7.1260 7.6180 7.6180 7.7177 7.7177 7.9603 7.9603 7.9794 7.9794 13.5770 13.5770 14.5725 14.5725 15.1139 15.1139 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 0.0002 0.0002 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 = 0.4000 0.4000 0.4219 ( 5705 PWs) bands (ev): -84.2531 -84.2531 -84.2529 -84.2529 -49.9511 -49.9511 -49.9508 -49.9508 -48.2867 -48.2867 -48.2860 -48.2860 -48.1295 -48.1295 -48.1292 -48.1292 -16.7048 -16.7048 -16.6589 -16.6589 -16.4536 -16.4536 -16.4495 -16.4495 -0.0774 -0.0774 0.0231 0.0231 0.7018 0.7018 0.7055 0.7055 1.4409 1.4409 1.4541 1.4541 1.8683 1.8683 1.9699 1.9699 2.4304 2.4304 2.6353 2.6353 2.7183 2.7183 2.8780 2.8780 6.6575 6.6575 6.6953 6.6953 6.7566 6.7566 6.8207 6.8207 6.9734 6.9734 7.0396 7.0396 7.5058 7.5058 7.6810 7.6810 7.7890 7.7890 7.9798 7.9798 14.4338 14.4338 15.3053 15.3053 15.9296 15.9296 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 0.4378 0.4378 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 = 0.4000 0.4000 0.6328 ( 5699 PWs) bands (ev): -84.2529 -84.2529 -84.2523 -84.2523 -49.9527 -49.9527 -49.9523 -49.9523 -48.2897 -48.2897 -48.2889 -48.2889 -48.1291 -48.1291 -48.1287 -48.1287 -16.6301 -16.6301 -16.6096 -16.6096 -16.4628 -16.4628 -16.4519 -16.4519 -0.1170 -0.1170 -0.0416 -0.0416 0.6066 0.6066 0.6420 0.6420 1.3186 1.3186 1.3605 1.3605 1.6210 1.6210 1.7340 1.7340 2.7078 2.7078 2.7832 2.7832 2.8259 2.8259 2.9371 2.9371 6.6821 6.6821 6.7648 6.7648 6.7912 6.7912 6.8531 6.8531 6.9108 6.9108 7.0380 7.0380 7.3303 7.3303 7.5161 7.5161 7.8276 7.8276 8.0427 8.0427 15.5322 15.5322 16.1018 16.1018 16.8836 16.8849 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 0.2681 0.2681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5024 ev ! total energy = -756.88356359 Ry Harris-Foulkes estimate = -756.88356359 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -488.42223100 Ry hartree contribution = 272.43546045 Ry xc contribution = -96.13048607 Ry ewald contribution = -444.76584249 Ry smearing contrib. (-TS) = -0.00046448 Ry convergence has been achieved in 11 iterations Writing output data file CoF2.save init_run : 1.05s CPU 1.21s WALL ( 1 calls) electrons : 36.54s CPU 37.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.99s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.07s CPU 32.90s WALL ( 11 calls) sum_band : 4.16s CPU 4.28s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.27s CPU 0.26s WALL ( 12 calls) mix_rho : 0.04s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 552 calls) cegterg : 30.46s CPU 30.92s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.11s WALL ( 264 calls) addusdens : 0.04s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 20.04s CPU 20.28s WALL ( 915 calls) s_psi : 0.62s CPU 0.64s WALL ( 915 calls) g_psi : 0.05s CPU 0.06s WALL ( 627 calls) cdiaghg : 7.22s CPU 7.12s WALL ( 891 calls) cegterg:over : 1.24s CPU 1.31s WALL ( 627 calls) cegterg:upda : 0.85s CPU 0.93s WALL ( 627 calls) cegterg:last : 0.39s CPU 0.43s WALL ( 264 calls) cdiaghg:chol : 0.46s CPU 0.42s WALL ( 891 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 891 calls) cdiaghg:para : 0.45s CPU 0.47s WALL ( 1782 calls) Called by h_psi: h_psi:vloc : 17.36s CPU 17.68s WALL ( 915 calls) h_psi:vnl : 2.59s CPU 2.51s WALL ( 915 calls) add_vuspsi : 1.32s CPU 1.23s WALL ( 915 calls) General routines calbec : 1.61s CPU 1.72s WALL ( 1179 calls) fft : 0.06s CPU 0.05s WALL ( 224 calls) fftw : 19.85s CPU 20.18s WALL ( 233080 calls) Parallel routines fft_scatter : 8.16s CPU 8.03s WALL ( 233304 calls) PWSCF : 39.82s CPU 44.10s WALL This run was terminated on: 17:13:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=