Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:28 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 214 133 37 6612 3245 485 Max 216 134 39 6613 3260 486 Sum 7713 4809 1353 238039 117069 17467 bravais-lattice index = 14 lattice parameter (alat) = 17.3723 a.u. unit-cell volume = 2451.7629 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 17.372251 celldm(2)= 1.000000 celldm(3)= 0.467638 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 0.467638 ) 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 2.138404 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0.2338192 ) 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 ) ( 0.2338192 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2338192 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2338192 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3564007), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7128014), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0692021), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3564007), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.7128014), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0692021), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3564007), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.7128014), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0692021), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 238039 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 117069 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.17 Mb ( 828, 172) NL pseudopotentials 3.13 Mb ( 414, 496) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 6613) G-vector shells 0.02 Mb ( 3073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.69 Mb ( 828, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.60 Mb ( 496, 2, 172) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.99969, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 4.3 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 29.7 secs total energy = -717.95216280 Ry Harris-Foulkes estimate = -721.27284994 Ry estimated scf accuracy < 4.59406835 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 50.3 secs total energy = -718.85821623 Ry Harris-Foulkes estimate = -721.40136998 Ry estimated scf accuracy < 5.31385396 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -719.93384433 Ry Harris-Foulkes estimate = -720.01052876 Ry estimated scf accuracy < 0.15906707 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.6 secs total energy = -719.97659901 Ry Harris-Foulkes estimate = -719.99229040 Ry estimated scf accuracy < 0.04057731 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 2.0 total cpu time spent up to now is 100.2 secs total energy = -719.98322235 Ry Harris-Foulkes estimate = -719.98332553 Ry estimated scf accuracy < 0.00041605 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 120.4 secs total energy = -719.98336981 Ry Harris-Foulkes estimate = -719.98340285 Ry estimated scf accuracy < 0.00006824 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 137.6 secs total energy = -719.98338083 Ry Harris-Foulkes estimate = -719.98338311 Ry estimated scf accuracy < 0.00000515 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 155.1 secs total energy = -719.98338215 Ry Harris-Foulkes estimate = -719.98338225 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 171.9 secs total energy = -719.98338222 Ry Harris-Foulkes estimate = -719.98338223 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 188.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14667 PWs) bands (ev): -22.4944 -22.4944 -22.3648 -22.3648 -22.3642 -22.3642 -22.3619 -22.3619 -22.3617 -22.3617 -22.3226 -22.3226 -22.3225 -22.3225 -22.2338 -22.2338 -16.9125 -16.9125 -16.9067 -16.9067 -15.5871 -15.5871 -15.5817 -15.5817 -15.5737 -15.5737 -15.5683 -15.5683 -13.5222 -13.5222 -13.5157 -13.5157 -11.5719 -11.5719 -11.5466 -11.5466 -8.9371 -8.9371 -8.9351 -8.9351 -8.9080 -8.9080 -8.9061 -8.9061 -6.6024 -6.6024 -6.5643 -6.5643 -5.9786 -5.9786 -5.8319 -5.8319 -5.1400 -5.1400 -5.1326 -5.1326 -5.0324 -5.0324 -5.0157 -5.0157 -5.0072 -5.0072 -4.9816 -4.9816 -3.5417 -3.5417 -3.4928 -3.4928 -3.4562 -3.4562 -3.4445 -3.4445 -3.1681 -3.1681 -3.0386 -3.0386 -3.0256 -3.0256 -2.4436 -2.4436 -2.2790 -2.2790 -2.1593 -2.1593 -2.0885 -2.0885 -2.0738 -2.0738 -2.0529 -2.0529 -1.8912 -1.8912 -1.8637 -1.8637 -1.8436 -1.8436 -1.6858 -1.6858 -1.3075 -1.3075 -0.9991 -0.9991 -0.9245 -0.9245 -0.5680 -0.5680 -0.5159 -0.5159 -0.4231 -0.4231 -0.4103 -0.4103 -0.3295 -0.3295 -0.3161 -0.3161 0.2418 0.2418 0.2424 0.2424 0.4529 0.4529 0.4568 0.4568 0.6611 0.6611 0.7473 0.7473 1.5379 1.5379 1.6719 1.6719 1.6744 1.6744 1.6764 1.6764 1.7153 1.7153 1.7182 1.7182 2.0800 2.0800 2.5241 2.5241 6.4172 6.4172 6.4402 6.4402 6.4405 6.4405 6.5624 6.5624 6.5631 6.5631 6.7121 6.7121 6.9053 6.9053 7.1986 7.1986 7.3900 7.3900 7.7226 7.7226 8.3638 8.3638 8.3735 8.3735 8.9016 8.9016 8.9113 8.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3564 ( 14638 PWs) bands (ev): -22.4828 -22.4828 -22.3704 -22.3704 -22.3567 -22.3567 -22.3566 -22.3566 -22.3535 -22.3535 -22.3227 -22.3227 -22.3226 -22.3226 -22.2405 -22.2405 -16.9048 -16.9048 -16.9000 -16.9000 -15.5853 -15.5853 -15.5814 -15.5814 -15.5689 -15.5689 -15.5650 -15.5650 -13.5378 -13.5378 -13.5329 -13.5329 -11.5688 -11.5688 -11.5469 -11.5469 -8.9827 -8.9827 -8.9821 -8.9821 -8.9058 -8.9058 -8.9052 -8.9052 -6.5916 -6.5916 -6.5652 -6.5652 -6.0196 -6.0196 -5.9177 -5.9177 -5.1718 -5.1718 -5.1669 -5.1669 -5.0354 -5.0354 -5.0208 -5.0208 -5.0147 -5.0147 -4.9932 -4.9932 -3.6710 -3.6710 -3.6258 -3.6258 -3.4887 -3.4887 -3.4775 -3.4775 -3.1120 -3.1120 -3.1008 -3.1008 -3.0816 -3.0816 -2.4996 -2.4996 -2.2882 -2.2882 -2.1763 -2.1763 -2.0857 -2.0857 -2.0712 -2.0712 -2.0620 -2.0620 -1.9106 -1.9106 -1.8343 -1.8343 -1.8195 -1.8195 -1.6378 -1.6378 -1.3120 -1.3120 -0.9841 -0.9841 -0.9340 -0.9340 -0.6679 -0.6679 -0.5744 -0.5744 -0.3549 -0.3549 -0.3420 -0.3420 -0.3136 -0.3136 -0.3000 -0.3000 0.2278 0.2278 0.2295 0.2295 0.4564 0.4564 0.4605 0.4605 0.8918 0.8918 0.9517 0.9517 1.6397 1.6397 1.7112 1.7112 1.7162 1.7162 1.7183 1.7183 1.7973 1.7973 1.7987 1.7987 2.1953 2.1953 2.5828 2.5828 6.4702 6.4702 6.6147 6.6147 6.6171 6.6171 6.7266 6.7266 6.7279 6.7279 6.8969 6.8969 6.9777 6.9777 7.2365 7.2365 7.4575 7.4575 7.7490 7.7490 8.3716 8.3716 8.3799 8.3799 8.8680 8.8680 8.8764 8.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7128 ( 14666 PWs) bands (ev): -22.4532 -22.4532 -22.3881 -22.3881 -22.3446 -22.3446 -22.3445 -22.3445 -22.3258 -22.3258 -22.3249 -22.3249 -22.3247 -22.3247 -22.2605 -22.2605 -16.8889 -16.8889 -16.8865 -16.8865 -15.5813 -15.5813 -15.5796 -15.5796 -15.5606 -15.5606 -15.5588 -15.5588 -13.5698 -13.5698 -13.5678 -13.5678 -11.5609 -11.5609 -11.5482 -11.5482 -9.0515 -9.0515 -9.0513 -9.0513 -8.9260 -8.9260 -8.9258 -8.9258 -6.5694 -6.5694 -6.5645 -6.5645 -6.0988 -6.0988 -6.0690 -6.0690 -5.2279 -5.2279 -5.2260 -5.2260 -5.0567 -5.0567 -5.0376 -5.0376 -5.0339 -5.0339 -5.0297 -5.0297 -3.8421 -3.8421 -3.8312 -3.8312 -3.5431 -3.5431 -3.5358 -3.5358 -3.2422 -3.2422 -3.2348 -3.2348 -2.9529 -2.9529 -2.6437 -2.6437 -2.3122 -2.3122 -2.2673 -2.2673 -2.1090 -2.1090 -2.1024 -2.1024 -2.0584 -2.0584 -1.9642 -1.9642 -1.7936 -1.7936 -1.7866 -1.7866 -1.5261 -1.5261 -1.3324 -1.3324 -0.9213 -0.9213 -0.8882 -0.8882 -0.7925 -0.7925 -0.6862 -0.6862 -0.2968 -0.2968 -0.2865 -0.2865 -0.2772 -0.2772 -0.2672 -0.2672 0.2488 0.2488 0.2507 0.2507 0.4798 0.4798 0.4828 0.4828 1.3433 1.3433 1.3531 1.3531 1.7718 1.7718 1.7720 1.7720 1.8146 1.8146 1.8161 1.8161 1.9587 1.9587 1.9594 1.9594 2.4352 2.4352 2.6536 2.6536 6.6955 6.6955 6.9692 6.9692 6.9729 6.9729 7.0375 7.0375 7.0412 7.0412 7.1295 7.1295 7.2162 7.2162 7.2682 7.2682 7.6203 7.6203 7.7921 7.7921 8.4179 8.4179 8.4221 8.4221 8.8377 8.8377 8.8424 8.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0692 ( 14674 PWs) bands (ev): -22.4176 -22.4176 -22.4176 -22.4176 -22.3331 -22.3331 -22.3331 -22.3331 -22.3312 -22.3312 -22.3312 -22.3312 -22.2911 -22.2911 -22.2911 -22.2911 -16.8802 -16.8802 -16.8802 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7.0035 7.0035 7.0035 7.1469 7.1469 7.1469 7.1469 7.1752 7.1752 7.1752 7.1752 7.3521 7.3521 7.3521 7.3521 7.7472 7.7472 7.7472 7.7472 8.4725 8.4725 8.4725 8.4725 8.8493 8.8493 8.8493 8.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 14631 PWs) bands (ev): -22.4749 -22.4749 -22.4240 -22.4239 -22.3630 -22.3629 -22.3618 -22.3618 -22.3390 -22.3389 -22.3281 -22.3281 -22.2873 -22.2872 -22.2479 -22.2479 -16.9093 -16.9093 -16.9064 -16.9064 -15.5857 -15.5857 -15.5806 -15.5805 -15.5781 -15.5781 -15.5730 -15.5729 -13.5199 -13.5199 -13.5166 -13.5166 -11.5616 -11.5616 -11.5490 -11.5490 -8.9390 -8.9390 -8.9292 -8.9291 -8.9244 -8.9242 -8.9145 -8.9142 -6.5636 -6.5629 -6.5417 -6.5413 -5.9652 -5.9648 -5.8870 -5.8869 -5.1521 -5.1518 -5.1096 -5.1092 -5.0963 -5.0949 -5.0529 -5.0519 -4.9640 -4.9603 -4.9383 -4.9355 -3.5781 -3.5729 -3.5702 -3.5689 -3.4379 -3.4360 -3.3626 -3.3625 -3.2836 -3.2780 -3.1144 -3.1077 -2.7743 -2.7701 -2.5375 -2.5336 -2.2205 -2.2133 -2.1262 -2.1261 -2.1139 -2.1050 -2.0864 -2.0841 -2.0224 -2.0214 -1.9678 -1.9640 -1.8989 -1.8976 -1.8813 -1.8778 -1.5468 -1.5460 -1.3369 -1.3361 -1.0542 -1.0518 -0.9811 -0.9804 -0.5123 -0.5084 -0.4999 -0.4981 -0.3935 -0.3899 -0.3740 -0.3730 -0.3695 -0.3692 -0.3273 -0.3268 0.2872 0.2876 0.2973 0.2980 0.3971 0.3977 0.4042 0.4045 0.6784 0.6797 0.7210 0.7222 1.5545 1.5590 1.6092 1.6134 1.6806 1.6819 1.6991 1.7013 1.7158 1.7166 1.7238 1.7253 2.1870 2.1874 2.4098 2.4098 6.2954 6.2990 6.3290 6.3324 6.4662 6.4685 6.5254 6.5287 6.8120 6.8125 6.8232 6.8253 6.9009 6.9055 7.0963 7.0968 7.4502 7.4511 7.6160 7.6177 8.4292 8.4328 8.5033 8.5034 8.6664 8.6707 8.7621 8.7629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3564 ( 14608 PWs) bands (ev): -22.4645 -22.4645 -22.4169 -22.4168 -22.3589 -22.3589 -22.3569 -22.3569 -22.3385 -22.3385 -22.3283 -22.3283 -22.2889 -22.2889 -22.2531 -22.2531 -16.9018 -16.9018 -16.8995 -16.8995 -15.5838 -15.5830 -15.5803 -15.5782 -15.5753 -15.5732 -15.5705 -15.5697 -13.5360 -13.5360 -13.5335 -13.5335 -11.5593 -11.5592 -11.5483 -11.5483 -8.9733 -8.9731 -8.9637 -8.9635 -8.9350 -8.9348 -8.9252 -8.9250 -6.5571 -6.5564 -6.5415 -6.5412 -6.0111 -6.0106 -5.9554 -5.9552 -5.1778 -5.1772 -5.1371 -5.1358 -5.1166 -5.1148 -5.0645 -5.0625 -4.9742 -4.9710 -4.9466 -4.9443 -3.6969 -3.6947 -3.6863 -3.6816 -3.4551 -3.4479 -3.3936 -3.3866 -3.3075 -3.3048 -3.1939 -3.1874 -2.7982 -2.7953 -2.5795 -2.5765 -2.2223 -2.2163 -2.1395 -2.1381 -2.1103 -2.1030 -2.0760 -2.0745 -2.0217 -2.0199 -1.9582 -1.9491 -1.9048 -1.8913 -1.8818 -1.8770 -1.5189 -1.5184 -1.3427 -1.3418 -1.0261 -1.0240 -0.9758 -0.9750 -0.5914 -0.5908 -0.5577 -0.5556 -0.3578 -0.3555 -0.3442 -0.3423 -0.3240 -0.3239 -0.3045 -0.3036 0.2782 0.2795 0.2900 0.2911 0.3959 0.3967 0.4059 0.4062 0.9064 0.9072 0.9372 0.9381 1.6337 1.6374 1.6566 1.6598 1.7336 1.7349 1.7669 1.7684 1.7726 1.7740 1.7956 1.7973 2.2895 2.2897 2.4830 2.4831 6.4369 6.4396 6.5074 6.5098 6.6374 6.6402 6.6886 6.6925 6.8619 6.8638 6.9731 6.9771 7.0234 7.0259 7.1746 7.1750 7.5002 7.5007 7.6508 7.6518 8.4265 8.4329 8.4899 8.4966 8.6494 8.6565 8.7314 8.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.7128 ( 14658 PWs) bands (ev): -22.4388 -22.4388 -22.4054 -22.4054 -22.3515 -22.3515 -22.3462 -22.3462 -22.3351 -22.3351 -22.3304 -22.3303 -22.2912 -22.2912 -22.2677 -22.2677 -16.8866 -16.8865 -16.8854 -16.8854 -15.5792 -15.5784 -15.5766 -15.5751 -15.5681 -15.5667 -15.5649 -15.5640 -13.5689 -13.5689 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7.3225 7.6393 7.6407 7.7330 7.7340 8.4497 8.4541 8.5185 8.5234 8.6484 8.6535 8.7284 8.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-1.0692 ( 14656 PWs) bands (ev): -22.4128 -22.4128 -22.4127 -22.4127 -22.3440 -22.3440 -22.3431 -22.3431 -22.3326 -22.3326 -22.3317 -22.3317 -22.2847 -22.2847 -22.2846 -22.2846 -16.8785 -16.8785 -16.8785 -16.8785 -15.5765 -15.5765 -15.5739 -15.5738 -15.5642 -15.5642 -15.5615 -15.5615 -13.5855 -13.5854 -13.5854 -13.5854 -11.5486 -11.5486 -11.5485 -11.5485 -9.0565 -9.0564 -9.0478 -9.0477 -8.9852 -8.9851 -8.9762 -8.9761 -6.5417 -6.5412 -6.5405 -6.5403 -6.1332 -6.1330 -6.1328 -6.1327 -5.2449 -5.2440 -5.2119 -5.2096 -5.1715 -5.1700 -5.1062 -5.1050 -5.0264 -5.0235 -4.9967 -4.9947 -3.9300 -3.9282 -3.9280 -3.9268 -3.5304 -3.5277 -3.5052 -3.5033 -3.4008 -3.3986 -3.3793 -3.3768 -2.7711 -2.7687 -2.7634 -2.7621 -2.2664 -2.2656 -2.2467 -2.2441 -2.1302 -2.1247 -2.0809 -2.0805 -2.0440 -2.0434 -2.0191 -2.0165 -1.9028 -1.9025 -1.8563 -1.8558 -1.4044 -1.4031 -1.3979 -1.3965 -0.8736 -0.8732 -0.8656 -0.8651 -0.7331 -0.7321 -0.7310 -0.7309 -0.3200 -0.3196 -0.3006 -0.2995 -0.2657 -0.2653 -0.2513 -0.2512 0.3241 0.3243 0.3411 0.3425 0.4350 0.4357 0.4508 0.4519 1.5751 1.5758 1.5766 1.5772 1.7752 1.7791 1.7862 1.7889 1.9146 1.9150 1.9227 1.9260 2.0009 2.0010 2.0020 2.0044 2.5976 2.5979 2.5989 2.5990 6.9576 6.9578 7.0225 7.0246 7.1167 7.1178 7.1258 7.1341 7.1492 7.1553 7.1995 7.2029 7.4041 7.4068 7.4172 7.4173 7.7450 7.7500 7.7534 7.7576 8.4901 8.4916 8.5682 8.5692 8.6734 8.6758 8.7599 8.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 14620 PWs) bands (ev): -22.4575 -22.4575 -22.4135 -22.4135 -22.4109 -22.4108 -22.3827 -22.3827 -22.3139 -22.3138 -22.2983 -22.2983 -22.2895 -22.2895 -22.2596 -22.2596 -16.9068 -16.9068 -16.9054 -16.9054 -15.5862 -15.5862 -15.5828 -15.5828 -15.5790 -15.5790 -15.5757 -15.5757 -13.5186 -13.5186 -13.5169 -13.5169 -11.5540 -11.5540 -11.5477 -11.5477 -8.9445 -8.9444 -8.9373 -8.9371 -8.9265 -8.9265 -8.9193 -8.9193 -6.5361 -6.5354 -6.5238 -6.5236 -5.9481 -5.9478 -5.9052 -5.9051 -5.1920 -5.1918 -5.1547 -5.1538 -5.0914 -5.0897 -5.0728 -5.0716 -4.9171 -4.9146 -4.9081 -4.9075 -3.5840 -3.5767 -3.5427 -3.5367 -3.5305 -3.5300 -3.4394 -3.4289 -3.1754 -3.1661 -3.0563 -3.0556 -2.7545 -2.7540 -2.6153 -2.6100 -2.1959 -2.1897 -2.1374 -2.1371 -2.0954 -2.0902 -2.0849 -2.0827 -2.0568 -2.0556 -2.0102 -2.0075 -1.9076 -1.9007 -1.8711 -1.8698 -1.4653 -1.4638 -1.3555 -1.3543 -1.0136 -1.0128 -0.9781 -0.9772 -0.4723 -0.4674 -0.4639 -0.4637 -0.4332 -0.4310 -0.4244 -0.4218 -0.3566 -0.3564 -0.3379 -0.3360 0.2535 0.2536 0.3123 0.3126 0.3775 0.3778 0.4268 0.4271 0.6855 0.6864 0.7068 0.7077 1.5850 1.5893 1.6423 1.6459 1.6471 1.6480 1.6981 1.7010 1.7048 1.7053 1.7109 1.7133 2.2344 2.2346 2.3463 2.3464 6.2237 6.2242 6.2390 6.2406 6.5701 6.5747 6.6327 6.6328 6.7806 6.7853 6.8707 6.8770 6.9167 6.9218 7.0372 7.0399 7.4882 7.4892 7.5737 7.5747 8.4428 8.4433 8.5412 8.5437 8.5946 8.5961 8.7533 8.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3564 ( 14649 PWs) bands (ev): -22.4481 -22.4480 -22.4079 -22.4079 -22.4029 -22.4029 -22.3772 -22.3772 -22.3154 -22.3154 -22.3035 -22.3035 -22.2879 -22.2879 -22.2633 -22.2633 -16.8995 -16.8995 -16.8983 -16.8983 -15.5834 -15.5834 -15.5803 -15.5803 -15.5764 -15.5764 -15.5733 -15.5733 -13.5350 -13.5350 -13.5337 -13.5337 -11.5520 -11.5520 -11.5465 -11.5465 -8.9712 -8.9712 -8.9566 -8.9566 -8.9519 -8.9518 -8.9372 -8.9372 -6.5348 -6.5343 -6.5261 -6.5259 -5.9934 -5.9931 -5.9625 -5.9623 -5.2029 -5.2027 -5.1640 -5.1633 -5.1239 -5.1224 -5.0980 -5.0968 -4.9310 -4.9288 -4.9244 -4.9238 -3.6885 -3.6844 -3.6569 -3.6538 -3.5492 -3.5490 -3.4585 -3.4522 -3.2464 -3.2403 -3.1466 -3.1458 -2.7523 -2.7518 -2.6336 -2.6298 -2.1938 -2.1881 -2.1430 -2.1428 -2.0911 -2.0861 -2.0799 -2.0785 -2.0534 -2.0513 -1.9958 -1.9949 -1.9173 -1.9115 -1.8756 -1.8744 -1.4529 -1.4520 -1.3628 -1.3618 -0.9875 -0.9867 -0.9652 -0.9643 -0.5239 -0.5238 -0.5184 -0.5161 -0.3942 -0.3936 -0.3814 -0.3793 -0.3342 -0.3328 -0.3275 -0.3269 0.2442 0.2443 0.3087 0.3089 0.3755 0.3757 0.4281 0.4283 0.9126 0.9131 0.9282 0.9288 1.6547 1.6583 1.6918 1.6943 1.7037 1.7043 1.7591 1.7616 1.7666 1.7684 1.7782 1.7785 2.3297 2.3297 2.4266 2.4266 6.4146 6.4154 6.4491 6.4504 6.7002 6.7040 6.7761 6.7765 6.8288 6.8314 6.9400 6.9438 7.0716 7.0745 7.1481 7.1490 7.5398 7.5402 7.6158 7.6163 8.4311 8.4311 8.5263 8.5280 8.5879 8.5890 8.7347 8.7349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.7128 ( 14632 PWs) bands (ev): -22.4260 -22.4260 -22.4033 -22.4033 -22.3758 -22.3758 -22.3629 -22.3629 -22.3240 -22.3240 -22.3188 -22.3188 -22.2839 -22.2839 -22.2717 -22.2717 -16.8845 -16.8845 -16.8839 -16.8839 -15.5777 -15.5777 -15.5759 -15.5759 -15.5703 -15.5703 -15.5685 -15.5685 -13.5684 -13.5684 -13.5679 -13.5679 -11.5473 -11.5473 -11.5442 -11.5441 -9.0184 -9.0184 -9.0106 -9.0106 -8.9871 -8.9871 -8.9793 -8.9793 -6.5358 -6.5356 -6.5338 -6.5337 -6.0725 -6.0723 -6.0623 -6.0620 -5.2229 -5.2228 -5.1876 -5.1859 -5.1781 -5.1779 -5.1477 -5.1467 -4.9713 -4.9698 -4.9678 -4.9674 -3.8507 -3.8494 -3.8401 -3.8388 -3.5601 -3.5601 -3.4850 -3.4824 -3.3948 -3.3927 -3.3211 -3.3201 -2.7566 -2.7560 -2.6892 -2.6872 -2.1972 -2.1936 -2.1818 -2.1807 -2.1145 -2.1138 -2.1054 -2.1021 -2.0440 -2.0430 -1.9724 -1.9712 -1.9556 -1.9505 -1.9002 -1.8996 -1.4242 -1.4242 -1.3725 -1.3721 -0.9012 -0.9007 -0.8904 -0.8899 -0.6433 -0.6425 -0.6241 -0.6226 -0.3294 -0.3290 -0.3188 -0.3183 -0.3042 -0.3036 -0.3003 -0.2993 0.2852 0.2857 0.3496 0.3504 0.3800 0.3806 0.4348 0.4352 1.3518 1.3521 1.3549 1.3551 1.7656 1.7664 1.7708 1.7714 1.8342 1.8357 1.8768 1.8800 1.8812 1.8813 1.9125 1.9136 2.5043 2.5043 2.5581 2.5582 6.7924 6.7950 6.8736 6.8738 6.9489 6.9513 7.0306 7.0341 7.0429 7.0451 7.1162 7.1171 7.2887 7.2907 7.3038 7.3053 7.6899 7.6910 7.7337 7.7337 8.4536 8.4541 8.5507 8.5507 8.5909 8.5911 8.7059 8.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-1.0692 ( 14666 PWs) bands (ev): -22.4075 -22.4075 -22.4075 -22.4075 -22.3441 -22.3441 -22.3441 -22.3441 -22.3428 -22.3428 -22.3427 -22.3427 -22.2789 -22.2789 -22.2788 -22.2788 -16.8768 -16.8768 -16.8768 -16.8768 -15.5744 -15.5744 -15.5744 -15.5744 -15.5667 -15.5667 -15.5667 -15.5667 -13.5853 -13.5853 -13.5853 -13.5853 -11.5438 -11.5438 -11.5438 -11.5438 -9.0391 -9.0391 -9.0389 -9.0389 -9.0033 -9.0033 -9.0032 -9.0032 -6.5395 -6.5395 -6.5393 -6.5393 -6.1055 -6.1055 -6.1051 -6.1051 -5.2242 -5.2242 -5.2229 -5.2229 -5.1801 -5.1801 -5.1784 -5.1784 -4.9961 -4.9961 -4.9939 -4.9939 -3.9158 -3.9158 -3.9147 -3.9147 -3.5149 -3.5149 -3.5131 -3.5131 -3.4488 -3.4488 -3.4470 -3.4470 -2.7413 -2.7413 -2.7397 -2.7397 -2.2240 -2.2240 -2.2219 -2.2219 -2.1128 -2.1128 -2.1103 -2.1103 -2.0155 -2.0155 -2.0137 -2.0137 -1.9353 -1.9353 -1.9334 -1.9334 -1.3938 -1.3938 -1.3926 -1.3926 -0.8393 -0.8393 -0.8378 -0.8378 -0.6841 -0.6841 -0.6829 -0.6829 -0.3150 -0.3150 -0.3135 -0.3135 -0.2956 -0.2956 -0.2941 -0.2941 0.3577 0.3577 0.3585 0.3585 0.4138 0.4138 0.4147 0.4147 1.5809 1.5809 1.5813 1.5813 1.7934 1.7934 1.7962 1.7962 1.9226 1.9226 1.9247 1.9247 1.9670 1.9670 1.9686 1.9686 2.5878 2.5878 2.5878 2.5878 7.0462 7.0462 7.0572 7.0572 7.0980 7.0980 7.1075 7.1075 7.1839 7.1839 7.1937 7.1937 7.3486 7.3486 7.3519 7.3519 7.7972 7.7972 7.8006 7.8006 8.5553 8.5553 8.5575 8.5575 8.6512 8.6512 8.6543 8.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0060 ev ! total energy = -719.98338223 Ry Harris-Foulkes estimate = -719.98338223 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -395.14330340 Ry hartree contribution = 264.76122958 Ry xc contribution = -164.07313303 Ry ewald contribution = -425.52817538 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SNF.save init_run : 11.25s CPU 6.91s WALL ( 1 calls) electrons : 264.97s CPU 179.56s WALL ( 1 calls) Called by init_run: wfcinit : 9.10s CPU 5.59s WALL ( 1 calls) potinit : 0.37s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 202.82s CPU 146.71s WALL ( 10 calls) sum_band : 54.99s CPU 28.71s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.34s CPU 0.18s WALL ( 11 calls) newd : 6.78s CPU 3.96s WALL ( 11 calls) mix_rho : 0.28s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.06s CPU 0.55s WALL ( 252 calls) cegterg : 191.64s CPU 140.91s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.86s CPU 2.47s WALL ( 120 calls) addusdens : 2.96s CPU 1.99s WALL ( 10 calls) Called by *egterg: h_psi : 147.18s CPU 94.85s WALL ( 408 calls) s_psi : 11.51s CPU 11.49s WALL ( 408 calls) g_psi : 0.20s CPU 0.20s WALL ( 276 calls) cdiaghg : 18.69s CPU 18.94s WALL ( 396 calls) cegterg:over : 7.24s CPU 7.28s WALL ( 276 calls) cegterg:upda : 5.42s CPU 5.41s WALL ( 276 calls) cegterg:last : 2.34s CPU 2.35s WALL ( 120 calls) cdiaghg:chol : 1.18s CPU 1.23s WALL ( 396 calls) cdiaghg:inve : 0.92s CPU 0.91s WALL ( 396 calls) cdiaghg:para : 1.64s CPU 1.70s WALL ( 792 calls) Called by h_psi: h_psi:vloc : 123.04s CPU 73.33s WALL ( 408 calls) h_psi:vnl : 23.37s CPU 20.92s WALL ( 408 calls) add_vuspsi : 11.12s CPU 10.25s WALL ( 408 calls) General routines calbec : 22.12s CPU 15.69s WALL ( 528 calls) fft : 0.80s CPU 0.41s WALL ( 325 calls) ffts : 0.19s CPU 0.09s WALL ( 84 calls) fftw : 148.40s CPU 84.64s WALL ( 276148 calls) interpolate : 0.37s CPU 0.19s WALL ( 84 calls) Parallel routines fft_scatter : 44.82s CPU 30.39s WALL ( 276557 calls) PWSCF : 4m42.36s CPU 3m15.46s WALL This run was terminated on: 0:37:43 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=