Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:45:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 42 11 2484 1726 249 Max 55 43 12 2487 1743 255 Sum 3913 3073 853 178937 125017 18213 bravais-lattice index = 14 lattice parameter (alat) = 17.9807 a.u. unit-cell volume = 3950.3317 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 17.980743 celldm(2)= 0.786232 celldm(3)= 0.898896 celldm(4)= 0.274798 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 0.786232 0.000000 ) a(3) = ( 0.000000 0.247015 0.864291 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.271889 -0.363507 ) b(3) = ( 0.000000 0.000000 1.157018 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) P 5.00 30.97380 P( 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3931161 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.3931161 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3856727), wk = 0.0555556 k( 3) = ( 0.0000000 0.3179722 -0.0908768), wk = 0.0555556 k( 4) = ( 0.0000000 0.3179722 0.2947959), wk = 0.0555556 k( 5) = ( 0.0000000 0.3179722 -0.4765496), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6359444 0.1817537), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6359444 0.5674264), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3856727), wk = 0.1111111 k( 10) = ( 0.3333333 0.3179722 -0.0908768), wk = 0.1111111 k( 11) = ( 0.3333333 0.3179722 0.2947959), wk = 0.1111111 k( 12) = ( 0.3333333 0.3179722 -0.4765496), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6359444 0.1817537), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6359444 0.5674264), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 178937 G-vectors FFT dimensions: ( 80, 64, 72) Smooth grid: 125017 G-vectors FFT dimensions: ( 72, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 448, 164) NL pseudopotentials 2.08 Mb ( 224, 608) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2485) G-vector shells 0.02 Mb ( 2418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.48 Mb ( 448, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 3.04 Mb ( 608, 2, 164) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 135.85961, renormalised to 136.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 80.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 2.7 total cpu time spent up to now is 45.7 secs total energy = -662.84681929 Ry Harris-Foulkes estimate = -663.31407305 Ry estimated scf accuracy < 0.79406085 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 5.9 total cpu time spent up to now is 68.1 secs total energy = -663.00883173 Ry Harris-Foulkes estimate = -663.29178100 Ry estimated scf accuracy < 0.54747466 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.8 secs total energy = -663.13125700 Ry Harris-Foulkes estimate = -663.13550060 Ry estimated scf accuracy < 0.01351391 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 7.7 total cpu time spent up to now is 109.0 secs total energy = -663.13507217 Ry Harris-Foulkes estimate = -663.13851600 Ry estimated scf accuracy < 0.00823356 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 3.9 total cpu time spent up to now is 125.6 secs total energy = -663.13653704 Ry Harris-Foulkes estimate = -663.13662257 Ry estimated scf accuracy < 0.00022664 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.4 total cpu time spent up to now is 143.9 secs total energy = -663.13659738 Ry Harris-Foulkes estimate = -663.13667198 Ry estimated scf accuracy < 0.00018592 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 157.3 secs total energy = -663.13663843 Ry Harris-Foulkes estimate = -663.13664621 Ry estimated scf accuracy < 0.00002456 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 172.0 secs total energy = -663.13664314 Ry Harris-Foulkes estimate = -663.13664385 Ry estimated scf accuracy < 0.00000248 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 187.0 secs total energy = -663.13664374 Ry Harris-Foulkes estimate = -663.13664376 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 205.0 secs total energy = -663.13664379 Ry Harris-Foulkes estimate = -663.13664381 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-11, avg # of iterations = 2.2 total cpu time spent up to now is 219.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15619 PWs) bands (ev): -19.9977 -19.9977 -19.9737 -19.9737 -19.9613 -19.9613 -19.9592 -19.9592 -19.9536 -19.9536 -19.9206 -19.9206 -19.8512 -19.8512 -19.8111 -19.8111 -6.8227 -6.8227 -6.8023 -6.8023 -6.7487 -6.7487 -6.7402 -6.7402 -6.7122 -6.7122 -6.7108 -6.7108 -6.6506 -6.6506 -6.4797 -6.4797 -5.2181 -5.2181 -5.0649 -5.0649 -5.0622 -5.0622 -4.9368 -4.9368 -4.9032 -4.9032 -4.8506 -4.8506 -4.8472 -4.8472 -4.7608 -4.7608 -4.7217 -4.7217 -4.6739 -4.6739 -4.6117 -4.6117 -4.5774 -4.5774 -4.4775 -4.4775 -4.4305 -4.4305 -4.4121 -4.4121 -4.2638 -4.2638 -3.7883 -3.7883 -3.0610 -3.0610 -2.7744 -2.7744 -2.3363 -2.3363 -1.8417 -1.8417 -1.6655 -1.6655 -1.5488 -1.5488 -1.4524 -1.4524 0.0723 0.0723 0.3650 0.3650 1.5829 1.5829 2.0364 2.0364 3.8898 3.8898 4.1390 4.1390 4.1514 4.1514 4.4210 4.4210 4.7620 4.7620 4.9437 4.9437 5.0718 5.0718 5.3644 5.3644 5.4145 5.4145 5.6075 5.6075 5.6819 5.6819 5.7406 5.7406 5.7859 5.7859 5.8621 5.8621 6.1429 6.1429 6.3337 6.3337 6.4060 6.4060 6.5153 6.5153 6.5437 6.5437 6.5717 6.5717 6.6950 6.6950 6.7399 6.7399 7.2164 7.2164 7.5524 7.5524 8.3735 8.3735 8.5051 8.5051 8.5643 8.5643 9.3798 9.3798 9.4627 9.4627 9.5060 9.5060 9.5908 9.5908 9.6049 9.6049 9.9187 9.9187 10.0353 10.0353 10.0556 10.0556 10.4520 10.4520 10.4944 10.4944 10.6082 10.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3857 ( 15644 PWs) bands (ev): -19.9928 -19.9928 -19.9738 -19.9738 -19.9653 -19.9653 -19.9579 -19.9579 -19.9545 -19.9545 -19.9210 -19.9210 -19.8520 -19.8520 -19.8112 -19.8112 -6.8201 -6.8201 -6.8057 -6.8057 -6.7519 -6.7519 -6.7308 -6.7308 -6.7083 -6.7083 -6.6670 -6.6670 -6.6522 -6.6522 -6.5164 -6.5164 -5.2042 -5.2042 -5.0762 -5.0762 -5.0032 -5.0032 -4.9455 -4.9455 -4.8873 -4.8873 -4.8658 -4.8658 -4.8208 -4.8208 -4.7760 -4.7760 -4.7435 -4.7435 -4.6832 -4.6832 -4.6651 -4.6651 -4.5961 -4.5961 -4.5338 -4.5338 -4.4717 -4.4717 -4.4219 -4.4219 -4.2674 -4.2674 -3.5334 -3.5334 -3.1130 -3.1130 -2.6997 -2.6997 -2.5806 -2.5806 -1.7832 -1.7832 -1.6387 -1.6387 -1.5908 -1.5908 -1.5099 -1.5099 0.3061 0.3061 0.3255 0.3255 1.6762 1.6762 1.8794 1.8794 4.1068 4.1068 4.1839 4.1839 4.2273 4.2273 4.3339 4.3339 4.6827 4.6827 4.9098 4.9098 4.9683 4.9683 5.3675 5.3675 5.4019 5.4019 5.4928 5.4928 5.6894 5.6894 5.7345 5.7345 5.9313 5.9313 5.9532 5.9532 5.9859 5.9859 6.1080 6.1080 6.2365 6.2365 6.4144 6.4144 6.4791 6.4791 6.7480 6.7480 6.7697 6.7697 6.8138 6.8138 7.2274 7.2274 7.3331 7.3331 8.5557 8.5557 8.6455 8.6455 9.1235 9.1235 9.1578 9.1578 9.5950 9.5950 9.6403 9.6403 9.6681 9.6681 9.7043 9.7043 9.9472 9.9472 9.9638 9.9638 10.1855 10.1855 10.2751 10.2751 10.3031 10.3031 10.4626 10.4628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3180-0.0909 ( 15644 PWs) bands (ev): -19.9914 -19.9914 -19.9715 -19.9715 -19.9629 -19.9629 -19.9584 -19.9584 -19.9553 -19.9553 -19.9267 -19.9267 -19.8454 -19.8454 -19.8170 -19.8170 -6.8210 -6.8210 -6.8128 -6.8128 -6.7388 -6.7388 -6.7347 -6.7347 -6.7181 -6.7181 -6.7055 -6.7055 -6.6345 -6.6345 -6.5130 -6.5130 -5.2017 -5.2017 -5.1137 -5.1137 -5.0118 -5.0118 -4.9291 -4.9291 -4.9089 -4.9089 -4.8982 -4.8982 -4.8146 -4.8146 -4.7622 -4.7622 -4.6812 -4.6812 -4.6475 -4.6475 -4.6108 -4.6108 -4.5605 -4.5605 -4.5426 -4.5426 -4.4552 -4.4552 -4.4140 -4.4140 -4.3223 -4.3223 -3.5633 -3.5633 -3.0843 -3.0843 -2.8097 -2.8097 -2.5122 -2.5122 -1.7907 -1.7907 -1.6734 -1.6734 -1.5369 -1.5369 -1.4955 -1.4955 0.1446 0.1446 0.3635 0.3635 1.7122 1.7122 2.0341 2.0341 3.8302 3.8302 4.1055 4.1055 4.3796 4.3796 4.4332 4.4332 4.6471 4.6471 4.7490 4.7490 4.9375 4.9375 5.1820 5.1820 5.4472 5.4472 5.4664 5.4664 5.8266 5.8266 5.8670 5.8670 5.9629 5.9629 6.0465 6.0465 6.0685 6.0685 6.1499 6.1499 6.4714 6.4714 6.4940 6.4940 6.5371 6.5371 6.6275 6.6275 6.6780 6.6780 6.7368 6.7368 7.1267 7.1267 7.3926 7.3926 8.2383 8.2383 8.6711 8.6711 8.7589 8.7589 9.1199 9.1199 9.1663 9.1663 9.4479 9.4479 9.5207 9.5207 9.7524 9.7524 10.0462 10.0462 10.0719 10.0719 10.1476 10.1476 10.3827 10.3827 10.4187 10.4187 10.5442 10.5443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3180 0.2948 ( 15607 PWs) bands (ev): -19.9885 -19.9885 -19.9709 -19.9709 -19.9605 -19.9605 -19.9590 -19.9590 -19.9583 -19.9583 -19.9282 -19.9282 -19.8460 -19.8460 -19.8174 -19.8174 -6.8156 -6.8156 -6.8090 -6.8090 -6.7368 -6.7368 -6.7323 -6.7323 -6.7164 -6.7164 -6.6867 -6.6867 -6.6345 -6.6345 -6.5275 -6.5275 -5.1893 -5.1893 -5.1101 -5.1101 -4.9867 -4.9867 -4.9339 -4.9339 -4.9097 -4.9097 -4.8932 -4.8932 -4.8252 -4.8252 -4.7270 -4.7270 -4.6984 -4.6984 -4.6621 -4.6621 -4.6387 -4.6387 -4.5954 -4.5954 -4.5423 -4.5423 -4.5043 -4.5043 -4.4358 -4.4358 -4.3317 -4.3317 -3.4908 -3.4908 -3.1481 -3.1481 -2.6744 -2.6744 -2.5249 -2.5249 -1.7671 -1.7671 -1.7043 -1.7043 -1.5471 -1.5471 -1.5250 -1.5250 0.2360 0.2360 0.2490 0.2490 1.7980 1.7980 1.9344 1.9344 3.9887 3.9887 4.2589 4.2589 4.3677 4.3677 4.4523 4.4523 4.6540 4.6540 4.7794 4.7794 5.0087 5.0087 5.0609 5.0609 5.3387 5.3387 5.4803 5.4803 5.7272 5.7272 5.8814 5.8814 5.8908 5.8908 5.9783 5.9783 6.0133 6.0133 6.1614 6.1614 6.3469 6.3469 6.4570 6.4570 6.5195 6.5195 6.6119 6.6119 6.6392 6.6392 6.6898 6.6898 7.2203 7.2203 7.3830 7.3830 8.2734 8.2734 8.7249 8.7249 8.8152 8.8152 8.8925 8.8925 9.2772 9.2772 9.4860 9.4860 9.5082 9.5082 9.6053 9.6053 10.0456 10.0456 10.0785 10.0785 10.3217 10.3217 10.3742 10.3742 10.5442 10.5443 10.6391 10.6391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3180-0.4765 ( 15644 PWs) bands (ev): -19.9861 -19.9861 -19.9718 -19.9718 -19.9623 -19.9623 -19.9596 -19.9596 -19.9587 -19.9587 -19.9269 -19.9269 -19.8463 -19.8463 -19.8171 -19.8171 -6.8214 -6.8214 -6.8112 -6.8112 -6.7381 -6.7381 -6.7304 -6.7304 -6.7143 -6.7143 -6.6631 -6.6631 -6.6339 -6.6339 -6.5496 -6.5496 -5.1868 -5.1868 -5.1177 -5.1177 -4.9582 -4.9582 -4.9267 -4.9267 -4.8964 -4.8964 -4.8800 -4.8800 -4.8457 -4.8457 -4.7723 -4.7723 -4.7290 -4.7290 -4.6665 -4.6665 -4.6333 -4.6333 -4.5830 -4.5830 -4.5385 -4.5385 -4.5019 -4.5019 -4.4316 -4.4316 -4.3209 -4.3209 -3.3517 -3.3517 -3.1531 -3.1531 -2.7051 -2.7051 -2.6931 -2.6931 -1.7281 -1.7281 -1.6863 -1.6863 -1.6076 -1.6076 -1.5293 -1.5293 0.3080 0.3080 0.3426 0.3426 1.7618 1.7618 1.9265 1.9265 3.9940 3.9940 4.1797 4.1797 4.3741 4.3741 4.3962 4.3962 4.6789 4.6789 4.8553 4.8553 4.9236 4.9236 5.0900 5.0900 5.3247 5.3247 5.4146 5.4146 5.7740 5.7740 5.8457 5.8457 5.9168 5.9168 6.0391 6.0391 6.1008 6.1008 6.1635 6.1635 6.4016 6.4016 6.4110 6.4110 6.5018 6.5018 6.5562 6.5562 6.6915 6.6915 6.7450 6.7450 7.1189 7.1189 7.2046 7.2046 8.3367 8.3367 8.7164 8.7164 8.9805 8.9805 9.0398 9.0398 9.3198 9.3198 9.3950 9.3950 9.7626 9.7626 9.8115 9.8115 9.8866 9.8866 10.1239 10.1239 10.2665 10.2665 10.3876 10.3876 10.5930 10.5930 10.6154 10.6155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6359 0.1818 ( 15624 PWs) bands (ev): -19.9764 -19.9764 -19.9764 -19.9764 -19.9657 -19.9657 -19.9657 -19.9657 -19.9411 -19.9411 -19.9411 -19.9411 -19.8313 -19.8313 -19.8313 -19.8313 -6.8208 -6.8208 -6.8208 -6.8208 -6.7336 -6.7336 -6.7336 -6.7336 -6.7074 -6.7074 -6.7074 -6.7074 -6.5830 -6.5830 -6.5830 -6.5830 -5.1643 -5.1643 -5.1643 -5.1643 -4.9581 -4.9581 -4.9581 -4.9581 -4.9061 -4.9061 -4.9061 -4.9061 -4.7670 -4.7670 -4.7670 -4.7670 -4.6758 -4.6758 -4.6758 -4.6758 -4.5878 -4.5878 -4.5878 -4.5878 -4.5116 -4.5116 -4.5116 -4.5116 -4.3796 -4.3796 -4.3796 -4.3796 -3.2401 -3.2401 -3.2401 -3.2401 -2.7536 -2.7536 -2.7536 -2.7536 -1.6576 -1.6576 -1.6576 -1.6576 -1.6018 -1.6018 -1.6018 -1.6018 0.2964 0.2964 0.2964 0.2964 1.9246 1.9246 1.9246 1.9246 4.0972 4.0972 4.0972 4.0972 4.1807 4.1807 4.1807 4.1807 4.7574 4.7574 4.7574 4.7574 4.9541 4.9541 4.9541 4.9541 5.4034 5.4034 5.4034 5.4034 5.9133 5.9133 5.9133 5.9133 6.0776 6.0776 6.0776 6.0776 6.3510 6.3510 6.3510 6.3510 6.4464 6.4464 6.4464 6.4464 6.5424 6.5424 6.5424 6.5424 6.6157 6.6157 6.6157 6.6157 7.0340 7.0340 7.0340 7.0340 8.3278 8.3278 8.3278 8.3278 8.9025 8.9025 8.9025 8.9025 9.3820 9.3820 9.3820 9.3820 9.4780 9.4780 9.4780 9.4780 9.9512 9.9512 9.9512 9.9512 10.2098 10.2098 10.2098 10.2098 10.6024 10.6024 10.6024 10.6025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6359 0.5674 ( 15633 PWs) bands (ev): -19.9755 -19.9755 -19.9725 -19.9725 -19.9657 -19.9657 -19.9650 -19.9650 -19.9443 -19.9443 -19.9423 -19.9423 -19.8320 -19.8320 -19.8316 -19.8316 -6.8184 -6.8184 -6.8122 -6.8122 -6.7325 -6.7325 -6.7294 -6.7294 -6.7080 -6.7080 -6.6901 -6.6901 -6.5961 -6.5961 -6.5820 -6.5820 -5.1626 -5.1626 -5.1502 -5.1502 -4.9652 -4.9652 -4.9387 -4.9387 -4.9119 -4.9119 -4.8660 -4.8660 -4.8182 -4.8182 -4.7578 -4.7578 -4.6649 -4.6649 -4.6512 -4.6512 -4.6208 -4.6208 -4.5982 -4.5982 -4.5651 -4.5651 -4.5298 -4.5298 -4.4060 -4.4060 -4.3954 -4.3954 -3.2911 -3.2911 -3.2083 -3.2083 -2.7003 -2.7003 -2.6237 -2.6237 -1.7564 -1.7564 -1.7472 -1.7472 -1.5382 -1.5382 -1.5291 -1.5291 0.2465 0.2465 0.2566 0.2566 1.9280 1.9280 1.9572 1.9572 4.0131 4.0131 4.3031 4.3031 4.3224 4.3224 4.4436 4.4436 4.6921 4.6921 4.7664 4.7664 4.7930 4.7930 4.9062 4.9062 5.2756 5.2756 5.3646 5.3646 5.8195 5.8195 5.9603 5.9603 5.9862 5.9862 6.0503 6.0503 6.1911 6.1911 6.2318 6.2318 6.2615 6.2615 6.4464 6.4464 6.5351 6.5351 6.5960 6.5960 6.6462 6.6462 6.7226 6.7226 7.0770 7.0770 7.1634 7.1634 8.2193 8.2193 8.3443 8.3443 8.7670 8.7670 8.8821 8.8821 9.2417 9.2417 9.3456 9.3456 9.5162 9.5162 9.9157 9.9157 9.9996 9.9996 10.2902 10.2902 10.4194 10.4194 10.5271 10.5271 10.5629 10.5629 10.6237 10.6237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15601 PWs) bands (ev): -19.9924 -19.9924 -19.9809 -19.9809 -19.9566 -19.9566 -19.9558 -19.9558 -19.9521 -19.9521 -19.9342 -19.9342 -19.8377 -19.8377 -19.8187 -19.8187 -6.8135 -6.8135 -6.8009 -6.8009 -6.7518 -6.7518 -6.7482 -6.7482 -6.7050 -6.7050 -6.7020 -6.7020 -6.6143 -6.6143 -6.5241 -6.5241 -5.1659 -5.1659 -5.1034 -5.1034 -4.9921 -4.9921 -4.9491 -4.9491 -4.9219 -4.9219 -4.8694 -4.8694 -4.8406 -4.8406 -4.7892 -4.7892 -4.7257 -4.7257 -4.6998 -4.6998 -4.6149 -4.6149 -4.5665 -4.5665 -4.5099 -4.5099 -4.4715 -4.4715 -4.4367 -4.4367 -4.3683 -4.3683 -3.4719 -3.4719 -3.1509 -3.1509 -2.6564 -2.6564 -2.4383 -2.4383 -1.7989 -1.7989 -1.6540 -1.6540 -1.6128 -1.6128 -1.5087 -1.5087 0.1460 0.1460 0.2917 0.2917 1.6844 1.6844 1.9106 1.9106 4.0706 4.0706 4.1071 4.1071 4.2848 4.2848 4.3194 4.3194 4.7947 4.7947 5.0487 5.0487 5.0849 5.0849 5.1184 5.1184 5.4773 5.4773 5.5630 5.5630 5.6986 5.6986 5.8954 5.8954 5.9104 5.9104 6.0163 6.0163 6.1357 6.1357 6.1751 6.1751 6.3226 6.3226 6.3619 6.3619 6.3771 6.3771 6.4646 6.4646 6.5962 6.5962 6.6688 6.6688 7.3723 7.3723 7.4846 7.4846 8.6286 8.6286 8.6634 8.6634 8.8577 8.8577 9.1126 9.1126 9.3528 9.3528 9.3854 9.3854 9.5008 9.5008 9.6722 9.6722 9.8360 9.8360 9.9528 9.9528 10.1841 10.1841 10.2236 10.2236 10.3488 10.3488 10.5571 10.5571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3857 ( 15627 PWs) bands (ev): -19.9885 -19.9885 -19.9791 -19.9791 -19.9598 -19.9598 -19.9556 -19.9556 -19.9530 -19.9530 -19.9354 -19.9354 -19.8382 -19.8382 -19.8189 -19.8189 -6.8119 -6.8119 -6.8019 -6.8019 -6.7504 -6.7504 -6.7429 -6.7429 -6.6920 -6.6920 -6.6736 -6.6736 -6.6211 -6.6211 -6.5506 -6.5506 -5.1549 -5.1549 -5.0815 -5.0815 -4.9943 -4.9943 -4.9627 -4.9627 -4.8898 -4.8898 -4.8735 -4.8735 -4.8195 -4.8195 -4.7949 -4.7949 -4.7489 -4.7489 -4.7061 -4.7061 -4.6287 -4.6287 -4.6038 -4.6038 -4.5234 -4.5234 -4.5008 -4.5008 -4.4489 -4.4489 -4.3739 -4.3739 -3.3335 -3.3335 -3.1397 -3.1397 -2.6653 -2.6653 -2.6011 -2.6011 -1.7498 -1.7498 -1.6557 -1.6557 -1.6170 -1.6170 -1.5593 -1.5593 0.3130 0.3130 0.3241 0.3241 1.7298 1.7298 1.8325 1.8325 4.1074 4.1074 4.1366 4.1366 4.2823 4.2823 4.3674 4.3674 4.7569 4.7569 4.9110 4.9110 4.9833 4.9833 5.1862 5.1862 5.3832 5.3832 5.3938 5.3938 5.7074 5.7074 5.8365 5.8365 5.9031 5.9031 6.0186 6.0186 6.0575 6.0575 6.1423 6.1423 6.1796 6.1796 6.2132 6.2132 6.5453 6.5453 6.6561 6.6561 6.7924 6.7924 6.8339 6.8339 7.2465 7.2465 7.2998 7.2998 8.8396 8.8396 8.8985 8.8985 9.2162 9.2162 9.2631 9.2631 9.4190 9.4190 9.6222 9.6222 9.8391 9.8391 9.8715 9.8715 9.9565 9.9565 10.0021 10.0021 10.1410 10.1410 10.1772 10.1772 10.3431 10.3431 10.4059 10.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3180-0.0909 ( 15610 PWs) bands (ev): -19.9870 -19.9870 -19.9776 -19.9776 -19.9608 -19.9608 -19.9592 -19.9592 -19.9491 -19.9491 -19.9354 -19.9354 -19.8367 -19.8367 -19.8229 -19.8229 -6.8086 -6.8086 -6.7989 -6.7989 -6.7412 -6.7412 -6.7374 -6.7374 -6.7068 -6.7068 -6.7015 -6.7015 -6.6229 -6.6229 -6.5539 -6.5539 -5.1495 -5.1495 -5.0925 -5.0925 -5.0030 -5.0030 -4.9551 -4.9551 -4.9204 -4.9204 -4.8994 -4.8994 -4.8572 -4.8572 -4.7877 -4.7877 -4.7188 -4.7188 -4.6822 -4.6822 -4.6094 -4.6094 -4.5735 -4.5735 -4.5174 -4.5174 -4.4820 -4.4820 -4.4130 -4.4130 -4.3471 -4.3471 -3.3524 -3.3524 -3.1239 -3.1239 -2.7171 -2.7171 -2.5653 -2.5653 -1.7837 -1.7837 -1.7034 -1.7034 -1.5837 -1.5837 -1.5397 -1.5397 0.1997 0.1997 0.3089 0.3089 1.7862 1.7862 1.9479 1.9479 4.0059 4.0059 4.1699 4.1699 4.2843 4.2843 4.3749 4.3749 4.7529 4.7529 4.8174 4.8174 4.9429 4.9429 5.1020 5.1020 5.4172 5.4172 5.4659 5.4659 5.7716 5.7716 5.9401 5.9401 5.9788 5.9788 6.0582 6.0582 6.1932 6.1932 6.2263 6.2263 6.3643 6.3643 6.3887 6.3887 6.4802 6.4802 6.5134 6.5134 6.5686 6.5686 6.6352 6.6352 7.2096 7.2096 7.3239 7.3239 8.3727 8.3727 8.7839 8.7839 8.9706 8.9706 9.0589 9.0589 9.1903 9.1903 9.3532 9.3532 9.5937 9.5937 9.7006 9.7006 9.8948 9.8948 10.0142 10.0142 10.1664 10.1664 10.2100 10.2100 10.4584 10.4584 10.6116 10.6118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3180 0.2948 ( 15626 PWs) bands (ev): -19.9846 -19.9846 -19.9760 -19.9760 -19.9597 -19.9597 -19.9589 -19.9589 -19.9517 -19.9517 -19.9373 -19.9373 -19.8372 -19.8372 -19.8233 -19.8233 -6.8053 -6.8053 -6.7940 -6.7940 -6.7401 -6.7401 -6.7355 -6.7355 -6.7021 -6.7021 -6.6902 -6.6902 -6.6219 -6.6219 -6.5622 -6.5622 -5.1412 -5.1412 -5.0856 -5.0856 -4.9965 -4.9965 -4.9502 -4.9502 -4.9080 -4.9080 -4.8879 -4.8879 -4.8643 -4.8643 -4.7982 -4.7982 -4.6996 -4.6996 -4.6805 -4.6805 -4.6291 -4.6291 -4.5862 -4.5862 -4.5457 -4.5457 -4.5142 -4.5142 -4.4331 -4.4331 -4.3757 -4.3757 -3.3270 -3.3270 -3.1634 -3.1634 -2.6297 -2.6297 -2.5538 -2.5538 -1.7788 -1.7788 -1.7424 -1.7424 -1.5497 -1.5497 -1.5367 -1.5367 0.2348 0.2348 0.2449 0.2449 1.8386 1.8386 1.9075 1.9075 4.1258 4.1258 4.2443 4.2443 4.3154 4.3154 4.3950 4.3950 4.7198 4.7198 4.8045 4.8045 4.8918 4.8918 5.0050 5.0050 5.3047 5.3047 5.4571 5.4571 5.7984 5.7984 5.8224 5.8224 5.8895 5.8895 5.9974 5.9974 6.1847 6.1847 6.2352 6.2352 6.2923 6.2923 6.4151 6.4151 6.4693 6.4693 6.5501 6.5501 6.6179 6.6179 6.6811 6.6811 7.2182 7.2182 7.3025 7.3025 8.6119 8.6119 8.7787 8.7787 8.9104 8.9104 9.0369 9.0369 9.2400 9.2400 9.4109 9.4109 9.5890 9.5890 9.7681 9.7681 9.9359 9.9359 10.1683 10.1683 10.2975 10.2975 10.3743 10.3743 10.5003 10.5004 10.6213 10.6213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3180-0.4765 ( 15625 PWs) bands (ev): -19.9827 -19.9827 -19.9755 -19.9755 -19.9616 -19.9616 -19.9605 -19.9605 -19.9515 -19.9515 -19.9365 -19.9365 -19.8373 -19.8373 -19.8231 -19.8231 -6.8073 -6.8073 -6.7974 -6.7974 -6.7377 -6.7377 -6.7341 -6.7341 -6.6994 -6.6994 -6.6746 -6.6746 -6.6256 -6.6256 -6.5785 -6.5785 -5.1384 -5.1384 -5.0818 -5.0818 -5.0023 -5.0023 -4.9558 -4.9558 -4.9011 -4.9011 -4.8853 -4.8853 -4.8409 -4.8409 -4.7970 -4.7970 -4.7381 -4.7381 -4.7048 -4.7048 -4.6190 -4.6190 -4.5770 -4.5770 -4.5405 -4.5405 -4.5083 -4.5083 -4.4341 -4.4341 -4.3648 -4.3648 -3.2291 -3.2291 -3.1361 -3.1361 -2.6937 -2.6937 -2.6866 -2.6866 -1.7144 -1.7144 -1.6712 -1.6712 -1.6462 -1.6462 -1.5898 -1.5898 0.3151 0.3151 0.3321 0.3321 1.8079 1.8079 1.8913 1.8913 4.0525 4.0525 4.1592 4.1592 4.3606 4.3606 4.4272 4.4272 4.7071 4.7071 4.8221 4.8221 4.8710 4.8710 5.0217 5.0217 5.3549 5.3549 5.4201 5.4201 5.7410 5.7410 5.8793 5.8793 5.9363 5.9363 6.0035 6.0035 6.1520 6.1520 6.2353 6.2353 6.2816 6.2816 6.3475 6.3475 6.5590 6.5590 6.5986 6.5986 6.6719 6.6719 6.7124 6.7124 7.1291 7.1291 7.1665 7.1665 8.4941 8.4941 8.7393 8.7393 9.1350 9.1350 9.1598 9.1598 9.4520 9.4520 9.5605 9.5605 9.6626 9.6626 9.8119 9.8119 9.8882 9.8882 10.0252 10.0252 10.2935 10.2935 10.3294 10.3294 10.4538 10.4538 10.5353 10.5353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6359 0.1818 ( 15642 PWs) bands (ev): -19.9751 -19.9751 -19.9751 -19.9751 -19.9671 -19.9671 -19.9671 -19.9671 -19.9409 -19.9409 -19.9409 -19.9409 -19.8314 -19.8314 -19.8314 -19.8314 -6.8008 -6.8008 -6.7977 -6.7977 -6.7277 -6.7277 -6.7247 -6.7247 -6.7073 -6.7073 -6.7065 -6.7065 -6.6123 -6.6123 -6.6057 -6.6057 -5.1147 -5.1147 -5.1095 -5.1095 -4.9918 -4.9918 -4.9885 -4.9885 -4.9021 -4.9021 -4.8876 -4.8876 -4.8874 -4.8874 -4.8318 -4.8318 -4.6832 -4.6832 -4.6694 -4.6694 -4.5996 -4.5996 -4.5865 -4.5865 -4.5067 -4.5067 -4.4816 -4.4816 -4.4008 -4.4008 -4.3503 -4.3503 -3.1602 -3.1602 -3.1579 -3.1579 -2.7366 -2.7366 -2.7266 -2.7266 -1.7115 -1.7115 -1.7079 -1.7079 -1.6297 -1.6297 -1.6212 -1.6212 0.2933 0.2933 0.2980 0.2980 1.9201 1.9201 1.9333 1.9333 4.1595 4.1595 4.1628 4.1628 4.2517 4.2517 4.2530 4.2530 4.7399 4.7399 4.7468 4.7468 4.8898 4.8898 4.8956 4.8956 5.3856 5.3856 5.3961 5.3961 5.9853 5.9853 5.9943 5.9943 6.1575 6.1575 6.1689 6.1689 6.2551 6.2551 6.2579 6.2579 6.3747 6.3747 6.3881 6.3881 6.4949 6.4949 6.4999 6.4999 6.5417 6.5417 6.5444 6.5444 6.9790 6.9790 6.9811 6.9811 8.5257 8.5257 8.5291 8.5291 9.1402 9.1402 9.1419 9.1419 9.2796 9.2796 9.2830 9.2830 9.4715 9.4715 9.4889 9.4889 9.7663 9.7663 9.7706 9.7706 10.1184 10.1184 10.1280 10.1280 10.4945 10.4945 10.5072 10.5073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6359 0.5674 ( 15633 PWs) bands (ev): -19.9735 -19.9735 -19.9712 -19.9712 -19.9678 -19.9678 -19.9665 -19.9665 -19.9436 -19.9436 -19.9427 -19.9427 -19.8320 -19.8320 -19.8318 -19.8318 -6.7973 -6.7973 -6.7910 -6.7910 -6.7252 -6.7252 -6.7204 -6.7204 -6.7077 -6.7077 -6.7011 -6.7011 -6.6150 -6.6150 -6.6038 -6.6038 -5.1173 -5.1173 -5.0953 -5.0953 -4.9976 -4.9976 -4.9632 -4.9632 -4.9166 -4.9166 -4.8882 -4.8882 -4.8597 -4.8597 -4.8335 -4.8335 -4.6767 -4.6767 -4.6557 -4.6557 -4.6174 -4.6174 -4.6078 -4.6078 -4.5414 -4.5414 -4.5099 -4.5099 -4.4182 -4.4182 -4.3807 -4.3807 -3.2125 -3.2125 -3.1691 -3.1691 -2.6670 -2.6670 -2.6295 -2.6295 -1.7905 -1.7905 -1.7825 -1.7825 -1.5430 -1.5430 -1.5314 -1.5314 0.2414 0.2414 0.2469 0.2469 1.9447 1.9447 1.9602 1.9602 4.1071 4.1071 4.2596 4.2596 4.3435 4.3435 4.4777 4.4777 4.6378 4.6378 4.7464 4.7464 4.7601 4.7601 4.8249 4.8249 5.3133 5.3133 5.3490 5.3490 5.9006 5.9006 5.9399 5.9399 6.0310 6.0310 6.0693 6.0693 6.2319 6.2319 6.2502 6.2502 6.3205 6.3205 6.4144 6.4144 6.4431 6.4431 6.5529 6.5529 6.5875 6.5875 6.6252 6.6252 7.0706 7.0706 7.1255 7.1255 8.5080 8.5080 8.6143 8.6143 8.8142 8.8142 8.9991 8.9991 9.1673 9.1673 9.3966 9.3966 9.4796 9.4796 9.8703 9.8703 10.0847 10.0847 10.2122 10.2122 10.3243 10.3243 10.4041 10.4041 10.5616 10.5616 10.6669 10.6670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8743 ev ! total energy = -663.13664380 Ry Harris-Foulkes estimate = -663.13664381 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.96645348 Ry hartree contribution = 64.09886862 Ry xc contribution = -224.37180397 Ry ewald contribution = -487.89725498 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2GeP2.save init_run : 6.02s CPU 6.15s WALL ( 1 calls) electrons : 208.48s CPU 209.96s WALL ( 1 calls) Called by init_run: wfcinit : 4.44s CPU 4.49s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 182.31s CPU 183.49s WALL ( 12 calls) sum_band : 23.30s CPU 23.55s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 2.89s CPU 2.91s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.38s WALL ( 350 calls) cegterg : 175.73s CPU 176.82s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.58s WALL ( 168 calls) addusdens : 1.14s CPU 1.15s WALL ( 12 calls) Called by *egterg: h_psi : 98.38s CPU 99.36s WALL ( 808 calls) s_psi : 16.88s CPU 16.93s WALL ( 808 calls) g_psi : 0.10s CPU 0.13s WALL ( 626 calls) cdiaghg : 44.10s CPU 44.16s WALL ( 780 calls) cegterg:over : 7.95s CPU 8.02s WALL ( 626 calls) cegterg:upda : 5.50s CPU 5.41s WALL ( 626 calls) cegterg:last : 2.10s CPU 2.11s WALL ( 168 calls) cdiaghg:chol : 2.19s CPU 2.12s WALL ( 780 calls) cdiaghg:inve : 1.68s CPU 1.67s WALL ( 780 calls) cdiaghg:para : 3.43s CPU 3.44s WALL ( 1560 calls) Called by h_psi: h_psi:vloc : 72.32s CPU 73.30s WALL ( 808 calls) h_psi:vnl : 25.85s CPU 25.84s WALL ( 808 calls) add_vuspsi : 13.29s CPU 13.18s WALL ( 808 calls) General routines calbec : 16.95s CPU 17.00s WALL ( 976 calls) fft : 0.20s CPU 0.23s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 83.47s CPU 84.68s WALL ( 355888 calls) interpolate : 0.10s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 58.21s CPU 59.21s WALL ( 356350 calls) PWSCF : 3m45.60s CPU 3m50.68s WALL This run was terminated on: 21:49:48 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=