Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:13:51 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 1862 817 128 Max 51 30 9 1867 838 131 Sum 2437 1421 413 89507 39605 6215 bravais-lattice index = 14 lattice parameter (alat) = 10.2889 a.u. unit-cell volume = 908.4866 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.288910 celldm(2)= 1.000000 celldm(3)= 0.933025 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448150 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448150 0.893958 0.000000 ) a(3) = ( 0.000000 0.000000 0.933025 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501310 -0.000000 ) b(2) = ( 0.000000 1.118620 -0.000000 ) b(3) = ( 0.000000 0.000000 1.071783 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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: /home/autes/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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4665124 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2143566), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4287131), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237241 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237241 0.2143566), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237241 0.4287131), wk = 0.0320000 k( 7) = ( 0.0000000 0.4474481 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4474481 0.2143566), wk = 0.0320000 k( 9) = ( 0.0000000 0.4474481 0.4287131), wk = 0.0320000 k( 10) = ( 0.2000000 0.1002619 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1002619 0.2143566), wk = 0.0320000 k( 12) = ( 0.2000000 0.1002619 0.4287131), wk = 0.0320000 k( 13) = ( 0.2000000 0.3239860 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3239860 0.2143566), wk = 0.0320000 k( 15) = ( 0.2000000 0.3239860 0.4287131), wk = 0.0320000 k( 16) = ( 0.2000000 0.5477101 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5477101 0.2143566), wk = 0.0320000 k( 18) = ( 0.2000000 0.5477101 0.4287131), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471862 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471862 0.2143566), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471862 0.4287131), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234621 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234621 0.2143566), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234621 0.4287131), wk = 0.0320000 k( 25) = ( 0.4000000 0.2005239 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2005239 0.2143566), wk = 0.0320000 k( 27) = ( 0.4000000 0.2005239 0.4287131), wk = 0.0320000 k( 28) = ( 0.4000000 0.4242480 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4242480 0.2143566), wk = 0.0320000 k( 30) = ( 0.4000000 0.4242480 0.4287131), wk = 0.0320000 k( 31) = ( 0.4000000 0.6479720 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6479720 0.2143566), wk = 0.0320000 k( 33) = ( 0.4000000 0.6479720 0.4287131), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2469242 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2469242 0.2143566), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2469242 0.4287131), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0232002 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0232002 0.2143566), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0232002 0.4287131), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 89507 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39605 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 216, 58) NL pseudopotentials 0.23 Mb ( 108, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1865) G-vector shells 0.01 Mb ( 958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 216, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99716, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 40.8 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 55.1 secs total energy = -193.33119869 Ry Harris-Foulkes estimate = -194.53132445 Ry estimated scf accuracy < 2.91762987 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.1 secs total energy = -193.72155365 Ry Harris-Foulkes estimate = -193.76091154 Ry estimated scf accuracy < 0.14655852 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 5.2 total cpu time spent up to now is 82.3 secs total energy = -193.75285481 Ry Harris-Foulkes estimate = -193.75628647 Ry estimated scf accuracy < 0.03179790 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 1.8 total cpu time spent up to now is 90.9 secs total energy = -193.75389703 Ry Harris-Foulkes estimate = -193.75396872 Ry estimated scf accuracy < 0.00462114 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 4.8 total cpu time spent up to now is 103.2 secs total energy = -193.75411872 Ry Harris-Foulkes estimate = -193.75438745 Ry estimated scf accuracy < 0.00064961 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 4.7 total cpu time spent up to now is 115.2 secs total energy = -193.75419245 Ry Harris-Foulkes estimate = -193.75421114 Ry estimated scf accuracy < 0.00005988 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.6 total cpu time spent up to now is 129.2 secs total energy = -193.75421242 Ry Harris-Foulkes estimate = -193.75422674 Ry estimated scf accuracy < 0.00003108 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 145.4 secs total energy = -193.75421756 Ry Harris-Foulkes estimate = -193.75422808 Ry estimated scf accuracy < 0.00002358 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 3.2 total cpu time spent up to now is 155.6 secs total energy = -193.75422250 Ry Harris-Foulkes estimate = -193.75422221 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 4.4 total cpu time spent up to now is 176.5 secs total energy = -193.75422357 Ry Harris-Foulkes estimate = -193.75422399 Ry estimated scf accuracy < 0.00000215 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 3.1 total cpu time spent up to now is 190.4 secs total energy = -193.75422352 Ry Harris-Foulkes estimate = -193.75422367 Ry estimated scf accuracy < 0.00000062 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 2.3 total cpu time spent up to now is 199.6 secs total energy = -193.75422353 Ry Harris-Foulkes estimate = -193.75422357 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.9 total cpu time spent up to now is 210.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4925 PWs) bands (ev): -13.6606 -13.6606 -13.0483 -13.0483 -11.2243 -11.2243 -9.8157 -9.8157 -9.6079 -9.6079 -9.3696 -9.3696 -4.2649 -4.2649 -3.8588 -3.8588 -3.8163 -3.8163 -0.9706 -0.9706 -0.8055 -0.8055 -0.6289 -0.6289 0.3523 0.3523 0.9114 0.9114 1.4114 1.4114 1.4480 1.4480 2.3652 2.3652 2.7173 2.7173 3.0871 3.0871 3.3507 3.3507 3.8105 3.8105 3.8686 3.8686 4.0449 4.0449 4.0969 4.0969 7.3096 7.3096 9.3699 9.3699 9.9991 9.9991 10.5655 10.5655 12.3389 12.3389 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 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 0.2144 ( 4921 PWs) bands (ev): -13.5869 -13.5869 -13.0893 -13.0893 -11.1392 -11.1392 -9.7628 -9.7628 -9.7133 -9.7133 -9.5896 -9.5896 -4.1917 -4.1917 -4.1287 -4.1287 -3.6243 -3.6243 -0.7691 -0.7691 -0.6707 -0.6707 -0.1697 -0.1697 0.7593 0.7593 0.8812 0.8812 0.9487 0.9487 1.1063 1.1063 2.2465 2.2465 2.6326 2.6326 3.2521 3.2521 3.3078 3.3078 3.8133 3.8133 3.8637 3.8637 3.9663 3.9663 4.0391 4.0391 7.9215 7.9215 9.3163 9.3163 10.4419 10.4419 10.6062 10.6062 10.9857 10.9857 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 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 0.4287 ( 4945 PWs) bands (ev): -13.4064 -13.4064 -13.2148 -13.2148 -10.8595 -10.8595 -10.3513 -10.3513 -9.6503 -9.6503 -9.5815 -9.5815 -4.5982 -4.5982 -4.5627 -4.5627 -2.1555 -2.1555 -0.6347 -0.6347 -0.3728 -0.3728 -0.0094 -0.0094 0.0345 0.0345 0.4693 0.4693 1.2581 1.2581 1.3887 1.3887 2.1313 2.1313 2.2674 2.2674 3.2268 3.2268 3.3484 3.3484 3.9001 3.9001 3.9711 3.9711 4.0297 4.0297 4.1198 4.1198 8.8031 8.8031 9.1929 9.1929 9.5907 9.5907 9.6062 9.6062 11.2995 11.2995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237-0.0000 ( 4953 PWs) bands (ev): -13.5804 -13.5801 -13.0574 -13.0568 -11.2371 -11.2348 -10.3661 -10.3546 -9.3433 -9.3339 -9.2473 -9.2226 -4.3432 -4.3407 -4.1040 -4.0962 -2.9692 -2.9502 -1.3057 -1.2295 -0.8690 -0.8473 -0.5352 -0.4898 0.6386 0.6726 0.8378 0.8582 1.2157 1.2259 1.2634 1.2778 2.3510 2.3547 2.6466 2.6610 3.0248 3.0308 3.3188 3.3294 3.4508 3.4640 3.7746 3.7776 4.0247 4.0259 4.1732 4.1794 7.9018 7.9036 9.6075 9.6305 10.1589 10.1651 10.7594 10.7763 11.6762 11.6854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.2144 ( 4944 PWs) bands (ev): -13.5146 -13.5141 -13.0902 -13.0895 -11.1437 -11.1420 -10.2639 -10.2545 -9.6737 -9.6654 -9.3480 -9.3264 -4.4109 -4.4071 -3.6594 -3.6554 -3.3032 -3.2942 -0.8866 -0.8451 -0.7268 -0.7069 -0.2488 -0.2427 0.4624 0.4740 0.7469 0.7560 1.0897 1.1185 1.3412 1.3703 2.2296 2.2334 2.4847 2.4926 3.0389 3.0429 3.3201 3.3236 3.5916 3.5981 3.7927 3.7955 3.9894 3.9917 4.1161 4.1181 8.3239 8.3324 9.4871 9.5039 10.1603 10.1814 10.7184 10.7312 11.0809 11.1072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.4287 ( 4933 PWs) bands (ev): -13.3561 -13.3555 -13.1932 -13.1926 -10.8445 -10.8441 -10.3271 -10.3239 -9.9640 -9.9607 -9.6190 -9.6094 -4.4382 -4.4338 -4.0521 -4.0471 -2.2673 -2.2512 -0.9774 -0.9541 -0.2746 -0.2478 -0.0347 -0.0138 0.1356 0.1481 0.6381 0.6673 1.0083 1.0280 1.4545 1.4639 2.1309 2.1375 2.2182 2.2295 3.0707 3.0771 3.1785 3.1885 3.7163 3.7212 3.8150 3.8191 4.0843 4.0897 4.1620 4.1694 9.0712 9.0843 9.3542 9.3618 9.4757 9.4814 10.0421 10.0689 11.3039 11.3222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474-0.0000 ( 4964 PWs) bands (ev): -13.4086 -13.4083 -13.1033 -13.1028 -11.2415 -11.2385 -10.8446 -10.8390 -9.2420 -9.2218 -9.1436 -9.1168 -4.3511 -4.3494 -3.9498 -3.9450 -1.9865 -1.9756 -1.6782 -1.6334 -1.0099 -0.9873 -0.3083 -0.2860 0.5036 0.5314 0.7983 0.8120 0.8859 0.8932 1.3076 1.3156 2.3171 2.3320 2.5593 2.5741 2.6131 2.6150 3.0512 3.0587 3.4432 3.4486 3.8130 3.8143 3.9529 3.9553 4.2796 4.2801 8.9781 8.9851 9.8958 9.9178 10.4969 10.5177 10.7365 10.7452 11.3438 11.3790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474 0.2144 ( 4947 PWs) bands (ev): -13.3632 -13.3628 -13.1156 -13.1152 -11.1198 -11.1172 -10.7403 -10.7355 -9.5444 -9.5287 -9.3757 -9.3543 -4.1995 -4.1976 -3.6315 -3.6230 -2.3038 -2.2946 -1.2792 -1.2590 -0.8289 -0.8058 -0.5436 -0.5251 0.4038 0.4290 0.7597 0.7765 1.0394 1.0576 1.4848 1.4960 2.0544 2.0589 2.4053 2.4176 2.8513 2.8574 3.0975 3.1026 3.3777 3.3815 3.9126 3.9151 3.9436 3.9461 4.2300 4.2317 8.9933 9.0066 9.6217 9.6345 9.8369 9.8636 10.9737 10.9828 11.3535 11.3692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4474 0.4287 ( 4944 PWs) bands (ev): -13.2597 -13.2593 -13.1649 -13.1645 -10.7634 -10.7628 -10.4539 -10.4518 -10.1269 -10.1211 -9.8813 -9.8725 -3.8238 -3.8182 -3.2967 -3.2931 -2.5129 -2.5003 -1.6945 -1.6740 -0.2356 -0.2080 0.0735 0.0860 0.4920 0.5113 0.7938 0.8202 0.9389 0.9650 1.2548 1.2710 1.8468 1.8523 2.1080 2.1249 2.9596 2.9649 3.0482 3.0515 3.4642 3.4682 3.7289 3.7331 4.1021 4.1039 4.1561 4.1615 9.3977 9.4280 9.5402 9.5465 9.7532 9.7857 10.4793 10.4984 11.2185 11.2318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1003-0.0000 ( 4953 PWs) bands (ev): -13.5804 -13.5801 -13.0574 -13.0568 -11.2371 -11.2348 -10.3661 -10.3546 -9.3433 -9.3339 -9.2473 -9.2226 -4.3432 -4.3407 -4.1040 -4.0962 -2.9692 -2.9502 -1.3057 -1.2295 -0.8690 -0.8473 -0.5352 -0.4898 0.6386 0.6726 0.8378 0.8582 1.2157 1.2259 1.2634 1.2778 2.3510 2.3547 2.6466 2.6610 3.0248 3.0308 3.3188 3.3294 3.4508 3.4640 3.7746 3.7776 4.0247 4.0259 4.1732 4.1794 7.9018 7.9036 9.6075 9.6305 10.1589 10.1651 10.7594 10.7763 11.6762 11.6854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1003 0.2144 ( 4944 PWs) bands (ev): -13.5146 -13.5141 -13.0902 -13.0895 -11.1437 -11.1420 -10.2639 -10.2545 -9.6737 -9.6654 -9.3480 -9.3264 -4.4109 -4.4071 -3.6594 -3.6554 -3.3032 -3.2942 -0.8866 -0.8451 -0.7268 -0.7069 -0.2488 -0.2427 0.4624 0.4740 0.7469 0.7560 1.0897 1.1185 1.3412 1.3703 2.2296 2.2334 2.4847 2.4926 3.0389 3.0429 3.3201 3.3236 3.5916 3.5981 3.7927 3.7955 3.9894 3.9917 4.1161 4.1181 8.3239 8.3324 9.4871 9.5039 10.1603 10.1814 10.7184 10.7312 11.0809 11.1072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1003 0.4287 ( 4933 PWs) bands (ev): -13.3561 -13.3555 -13.1932 -13.1926 -10.8445 -10.8441 -10.3271 -10.3239 -9.9640 -9.9607 -9.6190 -9.6094 -4.4382 -4.4338 -4.0521 -4.0471 -2.2673 -2.2512 -0.9774 -0.9541 -0.2746 -0.2478 -0.0347 -0.0138 0.1356 0.1481 0.6381 0.6673 1.0083 1.0280 1.4545 1.4639 2.1309 2.1375 2.2182 2.2295 3.0707 3.0771 3.1785 3.1885 3.7163 3.7212 3.8150 3.8191 4.0843 4.0897 4.1620 4.1694 9.0712 9.0843 9.3542 9.3618 9.4757 9.4814 10.0421 10.0689 11.3039 11.3222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3240-0.0000 ( 4940 PWs) bands (ev): -13.4780 -13.4773 -13.0643 -13.0641 -11.0539 -11.0480 -10.9724 -10.9674 -9.2527 -9.2309 -9.1229 -9.0942 -4.4520 -4.4499 -3.9146 -3.9074 -2.1631 -2.1379 -1.5581 -1.4891 -1.2594 -1.2122 0.0300 0.0573 0.3294 0.3541 0.6310 0.6592 1.1690 1.1830 1.3943 1.4409 2.2093 2.2127 2.4870 2.4949 2.6304 2.6420 3.1970 3.2109 3.4497 3.4549 3.8141 3.8142 4.0796 4.0799 4.1862 4.1896 8.6096 8.6164 10.0176 10.0283 10.3806 10.3875 10.5956 10.6070 11.3922 11.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3240 0.2144 ( 4937 PWs) bands (ev): -13.4241 -13.4233 -13.0891 -13.0888 -10.9108 -10.9063 -10.8828 -10.8789 -9.5395 -9.5237 -9.3683 -9.3466 -4.3502 -4.3494 -3.4825 -3.4788 -2.5471 -2.5360 -1.0780 -1.0119 -0.9999 -0.9600 -0.4417 -0.4362 0.1567 0.1673 0.9936 1.0007 1.0122 1.0197 1.6747 1.6827 1.9451 1.9469 2.4003 2.4019 2.8562 2.8602 3.1249 3.1349 3.6217 3.6243 3.8020 3.8021 3.9989 3.9992 4.1697 4.1705 8.7039 8.7094 9.5614 9.5670 9.8649 9.8672 10.9890 11.0133 11.4276 11.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3240 0.4287 ( 4945 PWs) bands (ev): -13.2965 -13.2956 -13.1684 -13.1678 -10.5968 -10.5963 -10.5042 -10.5038 -10.1090 -10.1028 -9.9281 -9.9187 -3.9692 -3.9646 -3.3019 -3.3000 -2.5566 -2.5370 -1.5296 -1.5074 -0.2125 -0.1537 -0.1372 -0.1232 0.3278 0.3311 0.7041 0.7329 1.0038 1.0202 1.5850 1.6132 1.7901 1.7949 2.0568 2.0685 3.0400 3.0467 3.1335 3.1379 3.7661 3.7683 3.8385 3.8398 3.8652 3.8737 4.0833 4.0913 9.1664 9.1801 9.3840 9.3885 9.6457 9.6671 10.6227 10.6520 11.1709 11.1803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5477-0.0000 ( 4946 PWs) bands (ev): -13.3302 -13.3295 -13.0949 -13.0948 -11.5396 -11.5366 -10.6669 -10.6583 -9.2303 -9.2121 -9.1840 -9.1596 -4.4493 -4.4478 -3.6525 -3.6484 -1.6799 -1.6409 -1.5258 -1.5057 -1.2152 -1.1950 -0.6315 -0.6165 0.1286 0.1748 0.6200 0.6349 1.2508 1.2673 1.7412 1.7607 2.0965 2.1078 2.3387 2.3548 2.5428 2.5487 3.1334 3.1390 3.3833 3.3896 3.9127 3.9169 3.9833 3.9858 4.2223 4.2232 9.3954 9.4066 9.7783 9.7809 10.5535 10.5699 10.7465 10.7546 10.9840 11.0038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5477 0.2144 ( 4952 PWs) bands (ev): -13.2947 -13.2940 -13.1041 -13.1039 -11.3890 -11.3869 -10.5777 -10.5707 -9.5712 -9.5551 -9.3982 -9.3770 -4.1047 -4.0993 -3.5323 -3.5252 -1.8620 -1.8526 -1.3986 -1.3780 -1.0815 -1.0638 -0.8586 -0.8394 0.5417 0.5612 0.6974 0.7077 1.0958 1.1021 1.7268 1.7292 1.9596 1.9730 2.2547 2.2709 2.7504 2.7558 3.0961 3.0993 3.4645 3.4700 3.8826 3.8862 3.9920 3.9933 4.1538 4.1567 9.1871 9.1954 9.5206 9.5335 9.8637 9.8796 10.9306 10.9474 11.4333 11.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5477 0.4287 ( 4936 PWs) bands (ev): -13.2145 -13.2138 -13.1416 -13.1412 -10.9516 -10.9506 -10.3631 -10.3582 -10.2152 -10.2096 -9.8536 -9.8451 -3.4452 -3.4415 -3.1061 -3.0962 -2.5590 -2.5559 -2.1541 -2.1427 -0.1830 -0.1612 0.0235 0.0573 0.6087 0.6307 0.7709 0.7819 0.9994 1.0178 1.4224 1.4483 1.6738 1.6902 1.9831 1.9951 2.9960 3.0018 3.0929 3.0955 3.5480 3.5558 3.7415 3.7475 3.9586 3.9620 4.0096 4.0145 9.2400 9.2566 9.6357 9.6541 9.8767 9.9033 10.6666 10.6843 11.1109 11.1366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.0000 ( 4934 PWs) bands (ev): -13.3818 -13.3817 -13.0803 -13.0793 -11.6538 -11.6521 -10.2468 -10.2334 -9.3668 -9.3616 -9.2617 -9.2401 -4.4843 -4.4840 -3.6081 -3.6001 -2.4024 -2.3826 -1.4577 -1.3879 -0.7824 -0.7428 -0.6254 -0.5908 0.0651 0.0995 0.3956 0.4119 1.5435 1.5747 1.6802 1.7066 2.1602 2.1720 2.4497 2.4549 2.7593 2.7783 3.2010 3.2105 3.4674 3.4724 3.8225 3.8242 3.9035 3.9063 4.2521 4.2587 8.7016 8.7058 9.7025 9.7372 10.5393 10.5589 10.9068 10.9188 11.1234 11.1413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2144 ( 4949 PWs) bands (ev): -13.3368 -13.3365 -13.0939 -13.0929 -11.5231 -11.5219 -10.1767 -10.1656 -9.7238 -9.7151 -9.3733 -9.3518 -4.1183 -4.1118 -3.6437 -3.6326 -2.8163 -2.8044 -1.0524 -1.0210 -0.7301 -0.7171 -0.3297 -0.3163 0.2812 0.3064 0.5367 0.5507 1.2064 1.2252 1.6987 1.7221 1.9996 2.0061 2.3141 2.3275 2.8156 2.8266 3.2213 3.2241 3.4693 3.4741 3.7799 3.7810 3.9642 3.9672 4.1820 4.1830 8.9930 9.0041 9.6500 9.6760 10.0467 10.0651 10.7320 10.7488 11.2425 11.2715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.4287 ( 4935 PWs) bands (ev): -13.2358 -13.2351 -13.1437 -13.1428 -11.1258 -11.1249 -10.4912 -10.4876 -9.9148 -9.9105 -9.6251 -9.6159 -3.9994 -3.9917 -3.6413 -3.6311 -2.4928 -2.4782 -1.4501 -1.4337 -0.1618 -0.1375 0.2422 0.2641 0.5445 0.5714 0.6787 0.6970 1.0533 1.0638 1.1249 1.1539 1.9351 1.9438 2.1704 2.1821 2.9541 2.9630 3.0840 3.0871 3.4850 3.4902 3.6146 3.6187 4.0697 4.0741 4.1444 4.1482 9.2200 9.2241 9.6334 9.6503 9.8012 9.8187 10.2475 10.2660 11.1988 11.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235-0.0000 ( 4953 PWs) bands (ev): -13.5386 -13.5384 -13.0548 -13.0536 -11.4896 -11.4888 -9.8021 -9.7995 -9.6132 -9.6061 -9.3616 -9.3489 -4.4596 -4.4591 -3.4887 -3.4777 -3.4433 -3.4344 -1.0684 -1.0460 -0.7784 -0.7592 -0.5102 -0.5033 0.1328 0.1364 0.3542 0.3900 1.6005 1.6249 1.6825 1.6866 2.3878 2.3882 2.4270 2.4466 3.2691 3.2854 3.3656 3.3721 3.3816 3.3853 3.8215 3.8216 3.9087 3.9093 4.1321 4.1336 7.9464 7.9485 9.4522 9.4859 10.2887 10.2899 10.7709 10.7899 11.6413 11.6511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.2144 ( 4938 PWs) bands (ev): -13.4752 -13.4748 -13.0836 -13.0824 -11.3827 -11.3824 -9.7995 -9.7941 -9.7563 -9.7557 -9.5388 -9.5300 -4.1526 -4.1524 -3.7991 -3.7928 -3.4994 -3.4902 -0.8820 -0.8721 -0.3902 -0.3867 -0.2961 -0.2710 0.4076 0.4394 0.4727 0.4855 1.2322 1.2503 1.3781 1.3885 2.3389 2.3404 2.3625 2.3704 3.1140 3.1217 3.3357 3.3405 3.5337 3.5363 3.7014 3.7021 4.0467 4.0475 4.0520 4.0538 8.4708 8.4722 9.4722 9.4981 10.4194 10.4256 10.7232 10.7271 10.8962 10.9168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.4287 ( 4941 PWs) bands (ev): -13.3253 -13.3245 -13.1757 -13.1746 -11.0457 -11.0450 -10.4683 -10.4671 -9.6588 -9.6573 -9.5795 -9.5773 -4.3655 -4.3619 -4.2782 -4.2740 -2.2619 -2.2557 -1.0111 -1.0048 -0.0730 -0.0529 -0.0126 -0.0083 0.2905 0.3040 0.6880 0.7092 1.0191 1.0439 1.2222 1.2241 2.2397 2.2431 2.2565 2.2617 3.0978 3.1073 3.2190 3.2269 3.5216 3.5218 3.5759 3.5776 4.1827 4.1850 4.2092 4.2116 9.2182 9.2209 9.3138 9.3154 9.6218 9.6223 9.8010 9.8207 11.4362 11.4483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2005-0.0000 ( 4964 PWs) bands (ev): -13.4086 -13.4083 -13.1033 -13.1028 -11.2415 -11.2385 -10.8446 -10.8390 -9.2420 -9.2218 -9.1436 -9.1168 -4.3511 -4.3494 -3.9498 -3.9450 -1.9865 -1.9756 -1.6782 -1.6334 -1.0099 -0.9873 -0.3083 -0.2860 0.5036 0.5314 0.7983 0.8120 0.8859 0.8932 1.3076 1.3156 2.3171 2.3320 2.5593 2.5741 2.6131 2.6150 3.0512 3.0587 3.4432 3.4486 3.8130 3.8143 3.9529 3.9553 4.2796 4.2801 8.9781 8.9851 9.8958 9.9178 10.4969 10.5177 10.7365 10.7452 11.3438 11.3790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2005 0.2144 ( 4947 PWs) bands (ev): -13.3632 -13.3628 -13.1156 -13.1152 -11.1198 -11.1172 -10.7403 -10.7355 -9.5444 -9.5287 -9.3757 -9.3543 -4.1995 -4.1976 -3.6315 -3.6230 -2.3038 -2.2946 -1.2792 -1.2590 -0.8289 -0.8058 -0.5436 -0.5251 0.4038 0.4290 0.7597 0.7765 1.0394 1.0576 1.4848 1.4960 2.0544 2.0589 2.4053 2.4176 2.8513 2.8574 3.0975 3.1026 3.3777 3.3815 3.9126 3.9151 3.9436 3.9461 4.2300 4.2317 8.9933 9.0066 9.6217 9.6345 9.8369 9.8636 10.9737 10.9828 11.3535 11.3692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2005 0.4287 ( 4944 PWs) bands (ev): -13.2597 -13.2593 -13.1649 -13.1645 -10.7634 -10.7628 -10.4539 -10.4518 -10.1269 -10.1211 -9.8813 -9.8725 -3.8238 -3.8182 -3.2967 -3.2931 -2.5129 -2.5003 -1.6945 -1.6740 -0.2356 -0.2080 0.0735 0.0860 0.4920 0.5113 0.7938 0.8202 0.9389 0.9650 1.2548 1.2710 1.8468 1.8523 2.1080 2.1249 2.9596 2.9649 3.0482 3.0515 3.4642 3.4682 3.7289 3.7331 4.1021 4.1039 4.1561 4.1615 9.3977 9.4280 9.5402 9.5465 9.7532 9.7857 10.4793 10.4984 11.2185 11.2318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4242-0.0000 ( 4946 PWs) bands (ev): -13.3302 -13.3295 -13.0949 -13.0948 -11.5396 -11.5366 -10.6669 -10.6583 -9.2303 -9.2121 -9.1840 -9.1596 -4.4493 -4.4478 -3.6525 -3.6484 -1.6799 -1.6409 -1.5258 -1.5057 -1.2152 -1.1950 -0.6315 -0.6165 0.1286 0.1748 0.6200 0.6349 1.2508 1.2673 1.7412 1.7607 2.0965 2.1078 2.3387 2.3548 2.5428 2.5487 3.1334 3.1390 3.3833 3.3896 3.9127 3.9169 3.9833 3.9858 4.2223 4.2232 9.3954 9.4066 9.7783 9.7809 10.5535 10.5699 10.7465 10.7546 10.9840 11.0038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4242 0.2144 ( 4952 PWs) bands (ev): -13.2947 -13.2940 -13.1041 -13.1039 -11.3890 -11.3869 -10.5777 -10.5707 -9.5712 -9.5551 -9.3982 -9.3770 -4.1047 -4.0993 -3.5323 -3.5252 -1.8620 -1.8526 -1.3986 -1.3780 -1.0815 -1.0638 -0.8586 -0.8394 0.5417 0.5612 0.6974 0.7077 1.0958 1.1021 1.7268 1.7292 1.9596 1.9730 2.2547 2.2709 2.7504 2.7558 3.0961 3.0993 3.4645 3.4700 3.8826 3.8862 3.9920 3.9933 4.1538 4.1567 9.1871 9.1954 9.5206 9.5335 9.8637 9.8796 10.9306 10.9474 11.4333 11.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4242 0.4287 ( 4936 PWs) bands (ev): -13.2145 -13.2138 -13.1416 -13.1412 -10.9516 -10.9506 -10.3631 -10.3582 -10.2152 -10.2096 -9.8536 -9.8451 -3.4452 -3.4415 -3.1061 -3.0962 -2.5590 -2.5559 -2.1541 -2.1427 -0.1830 -0.1612 0.0235 0.0573 0.6087 0.6307 0.7709 0.7819 0.9994 1.0178 1.4224 1.4483 1.6738 1.6902 1.9831 1.9951 2.9960 3.0018 3.0929 3.0955 3.5479 3.5558 3.7415 3.7475 3.9586 3.9620 4.0096 4.0145 9.2400 9.2566 9.6357 9.6541 9.8767 9.9033 10.6666 10.6843 11.1109 11.1366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6480-0.0000 ( 4950 PWs) bands (ev): -13.2271 -13.2265 -13.0754 -13.0752 -11.9414 -11.9403 -10.1800 -10.1660 -9.3713 -9.3592 -9.2992 -9.2720 -4.5363 -4.5349 -3.2552 -3.2528 -1.8852 -1.8644 -1.4417 -1.3753 -0.9816 -0.9494 -0.8093 -0.8005 -0.4617 -0.4050 0.5450 0.5511 1.5958 1.6011 1.8339 1.8472 2.3150 2.3262 2.3407 2.3752 2.3883 2.4001 3.2196 3.2354 3.2401 3.2428 3.7279 3.7325 4.1016 4.1031 4.3623 4.3666 9.2163 9.2212 9.8850 9.9038 10.3398 10.3448 10.8207 10.8278 11.1952 11.2011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6480 0.2144 ( 4939 PWs) bands (ev): -13.2045 -13.2039 -13.0816 -13.0816 -11.7766 -11.7760 -10.1106 -10.0991 -9.7752 -9.7667 -9.3957 -9.3739 -3.9866 -3.9827 -3.4953 -3.4896 -2.4521 -2.4484 -1.0722 -1.0647 -0.8153 -0.7553 -0.7380 -0.7080 0.0985 0.1272 0.6642 0.6684 1.5128 1.5308 1.6243 1.6252 2.0709 2.0735 2.1769 2.1849 2.6064 2.6118 3.0845 3.0884 3.4107 3.4149 3.7862 3.7885 4.0280 4.0285 4.2525 4.2542 9.4185 9.4284 9.5563 9.5767 10.1754 10.1854 10.4707 10.4795 11.3505 11.3673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6480 0.4287 ( 4932 PWs) bands (ev): -13.1533 -13.1528 -13.1063 -13.1060 -11.2990 -11.2981 -10.5718 -10.5680 -9.9108 -9.9071 -9.6371 -9.6283 -3.5768 -3.5763 -3.2000 -3.1928 -2.8532 -2.8433 -1.7834 -1.7784 -0.0763 -0.0494 0.2096 0.2394 0.5490 0.5494 0.8128 0.8273 1.0227 1.0354 1.5647 1.6008 1.6365 1.6400 1.9210 1.9232 2.9021 2.9067 3.0509 3.0518 3.4925 3.4955 3.6750 3.6779 3.9440 3.9481 4.0444 4.0470 9.1499 9.1515 9.6014 9.6194 10.1351 10.1527 10.6759 10.6929 10.8875 10.8892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2469 0.0000 ( 4935 PWs) bands (ev): -13.2663 -13.2661 -13.0642 -13.0635 -11.9629 -11.9626 -9.7948 -9.7935 -9.5565 -9.5474 -9.4058 -9.3932 -4.5640 -4.5637 -3.0058 -2.9984 -2.6925 -2.6821 -1.0962 -1.0654 -0.9530 -0.9338 -0.4380 -0.4179 -0.4134 -0.3874 0.1013 0.1032 1.5922 1.6023 2.0559 2.0669 2.1807 2.1854 2.4022 2.4080 2.6531 2.6613 3.1906 3.1910 3.3500 3.3504 3.5444 3.5446 4.2807 4.2819 4.2974 4.2978 8.8183 8.8201 9.8068 9.8431 10.4455 10.4717 10.9939 10.9971 11.2309 11.2354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2469 0.2144 ( 4946 PWs) bands (ev): -13.2355 -13.2352 -13.0735 -13.0727 -11.8096 -11.8096 -9.8466 -9.8444 -9.7611 -9.7604 -9.5375 -9.5328 -4.0017 -4.0003 -3.3397 -3.3315 -3.1767 -3.1710 -0.9033 -0.8923 -0.4448 -0.4046 -0.2177 -0.1747 -0.1584 -0.1566 0.2698 0.2750 1.5478 1.5663 1.7986 1.8186 1.9229 1.9309 2.2151 2.2215 2.6947 2.7002 3.1042 3.1050 3.3967 3.3986 3.6485 3.6494 4.1711 4.1719 4.2472 4.2479 9.2636 9.2640 9.7415 9.7629 10.3163 10.3191 10.4337 10.4339 11.1047 11.1313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2469 0.4287 ( 4963 PWs) bands (ev): -13.1679 -13.1673 -13.1068 -13.1061 -11.3541 -11.3535 -10.6401 -10.6392 -9.6799 -9.6791 -9.5945 -9.5934 -3.8381 -3.8364 -3.7252 -3.7221 -2.5880 -2.5835 -1.4376 -1.4367 0.0285 0.0364 0.3505 0.3688 0.5361 0.5438 0.6658 0.6875 0.9721 0.9857 1.3526 1.3652 1.8971 1.8998 2.0100 2.0118 2.9011 2.9040 3.0238 3.0241 3.3909 3.3916 3.5429 3.5473 4.0979 4.0987 4.1620 4.1629 9.2705 9.2705 9.3379 9.3396 10.2032 10.2116 10.4532 10.4907 11.1804 11.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0232-0.0000 ( 4934 PWs) bands (ev): -13.3818 -13.3817 -13.0803 -13.0793 -11.6538 -11.6521 -10.2468 -10.2334 -9.3668 -9.3616 -9.2617 -9.2401 -4.4843 -4.4840 -3.6081 -3.6001 -2.4024 -2.3826 -1.4577 -1.3879 -0.7824 -0.7428 -0.6255 -0.5908 0.0651 0.0995 0.3956 0.4119 1.5435 1.5747 1.6802 1.7066 2.1602 2.1720 2.4497 2.4549 2.7593 2.7783 3.2010 3.2105 3.4674 3.4724 3.8225 3.8242 3.9035 3.9063 4.2521 4.2587 8.7016 8.7058 9.7025 9.7372 10.5393 10.5589 10.9068 10.9188 11.1234 11.1413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0232 0.2144 ( 4949 PWs) bands (ev): -13.3368 -13.3365 -13.0939 -13.0929 -11.5231 -11.5219 -10.1767 -10.1656 -9.7238 -9.7151 -9.3733 -9.3518 -4.1183 -4.1118 -3.6437 -3.6326 -2.8163 -2.8044 -1.0524 -1.0210 -0.7301 -0.7171 -0.3297 -0.3163 0.2812 0.3064 0.5367 0.5507 1.2064 1.2252 1.6987 1.7221 1.9996 2.0061 2.3141 2.3275 2.8156 2.8266 3.2213 3.2241 3.4693 3.4741 3.7799 3.7810 3.9642 3.9672 4.1820 4.1830 8.9930 9.0041 9.6500 9.6760 10.0467 10.0651 10.7320 10.7488 11.2425 11.2715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0232 0.4287 ( 4935 PWs) bands (ev): -13.2358 -13.2351 -13.1437 -13.1428 -11.1258 -11.1249 -10.4912 -10.4876 -9.9148 -9.9105 -9.6251 -9.6159 -3.9994 -3.9917 -3.6413 -3.6311 -2.4928 -2.4782 -1.4501 -1.4337 -0.1618 -0.1375 0.2422 0.2641 0.5445 0.5714 0.6787 0.6970 1.0533 1.0638 1.1249 1.1539 1.9351 1.9438 2.1704 2.1821 2.9541 2.9630 3.0840 3.0871 3.4850 3.4902 3.6146 3.6187 4.0697 4.0741 4.1444 4.1482 9.2200 9.2241 9.6334 9.6503 9.8012 9.8187 10.2475 10.2660 11.1988 11.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8527 ev ! total energy = -193.75422357 Ry Harris-Foulkes estimate = -193.75422357 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.75047444 Ry hartree contribution = 53.00057232 Ry xc contribution = -64.78567771 Ry ewald contribution = -128.21864375 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ge2N2O.save init_run : 6.46s CPU 18.06s WALL ( 1 calls) electrons : 164.50s CPU 170.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.03s CPU 5.86s WALL ( 1 calls) potinit : 0.49s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 145.75s CPU 148.43s WALL ( 13 calls) sum_band : 16.60s CPU 17.47s WALL ( 13 calls) v_of_rho : 0.30s CPU 1.23s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.28s CPU 0.80s WALL ( 14 calls) newd : 1.29s CPU 1.47s WALL ( 14 calls) mix_rho : 0.39s CPU 1.51s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.37s WALL ( 1053 calls) cegterg : 142.13s CPU 144.66s WALL ( 507 calls) Called by sum_band: sum_band:bec : 0.89s CPU 1.11s WALL ( 507 calls) addusdens : 0.50s CPU 0.51s WALL ( 13 calls) Called by *egterg: h_psi : 71.09s CPU 73.38s WALL ( 2253 calls) s_psi : 5.88s CPU 5.90s WALL ( 2253 calls) g_psi : 0.18s CPU 0.22s WALL ( 1707 calls) cdiaghg : 41.94s CPU 42.33s WALL ( 2214 calls) cegterg:over : 11.33s CPU 10.91s WALL ( 1707 calls) cegterg:upda : 2.32s CPU 2.91s WALL ( 1707 calls) cegterg:last : 1.13s CPU 1.29s WALL ( 509 calls) Called by h_psi: h_psi:vloc : 55.95s CPU 57.03s WALL ( 2253 calls) h_psi:vnl : 15.01s CPU 16.11s WALL ( 2253 calls) add_vuspsi : 4.46s CPU 5.17s WALL ( 2253 calls) General routines calbec : 14.15s CPU 14.36s WALL ( 2760 calls) fft : 0.85s CPU 1.63s WALL ( 418 calls) ffts : 0.04s CPU 0.05s WALL ( 108 calls) fftw : 61.62s CPU 62.67s WALL ( 375840 calls) interpolate : 0.14s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 39.29s CPU 39.76s WALL ( 376366 calls) PWSCF : 3m 0.94s CPU 3m59.45s WALL This run was terminated on: 17:17:49 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=