Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 9: 3 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 1852 807 126 Max 51 30 9 1857 834 131 Sum 2429 1417 409 89019 39333 6163 bravais-lattice index = 14 lattice parameter (alat) = 10.2688 a.u. unit-cell volume = 902.7334 (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)= 10.268845 celldm(2)= 1.000000 celldm(3)= 0.933560 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.450052 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.450052 0.893002 0.000000 ) a(3) = ( 0.000000 0.000000 0.933560 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.503976 -0.000000 ) b(2) = ( 0.000000 1.119818 -0.000000 ) b(3) = ( 0.000000 0.000000 1.071169 ) 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 ) ( 0.4667799 ) 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 0.2142337), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4284675), wk = 0.0160000 k( 4) = ( 0.0000000 0.2239635 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2239635 0.2142337), wk = 0.0320000 k( 6) = ( 0.0000000 0.2239635 0.4284675), wk = 0.0320000 k( 7) = ( 0.0000000 0.4479271 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4479271 0.2142337), wk = 0.0320000 k( 9) = ( 0.0000000 0.4479271 0.4284675), wk = 0.0320000 k( 10) = ( 0.2000000 0.1007952 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1007952 0.2142337), wk = 0.0320000 k( 12) = ( 0.2000000 0.1007952 0.4284675), wk = 0.0320000 k( 13) = ( 0.2000000 0.3247587 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3247587 0.2142337), wk = 0.0320000 k( 15) = ( 0.2000000 0.3247587 0.4284675), wk = 0.0320000 k( 16) = ( 0.2000000 0.5487223 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5487223 0.2142337), wk = 0.0320000 k( 18) = ( 0.2000000 0.5487223 0.4284675), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471319 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471319 0.2142337), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471319 0.4284675), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1231684 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1231684 0.2142337), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1231684 0.4284675), wk = 0.0320000 k( 25) = ( 0.4000000 0.2015904 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2015904 0.2142337), wk = 0.0320000 k( 27) = ( 0.4000000 0.2015904 0.4284675), wk = 0.0320000 k( 28) = ( 0.4000000 0.4255539 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4255539 0.2142337), wk = 0.0320000 k( 30) = ( 0.4000000 0.4255539 0.4284675), wk = 0.0320000 k( 31) = ( 0.4000000 0.6495175 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6495175 0.2142337), wk = 0.0320000 k( 33) = ( 0.4000000 0.6495175 0.4284675), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2463367 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2463367 0.2142337), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2463367 0.4284675), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0223732 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0223732 0.2142337), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0223732 0.4284675), 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: 89019 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39333 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 212, 58) NL pseudopotentials 0.23 Mb ( 106, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1857) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 212, 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 39.8 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 54.0 secs total energy = -193.27794524 Ry Harris-Foulkes estimate = -194.47913699 Ry estimated scf accuracy < 2.91312696 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -193.68994109 Ry Harris-Foulkes estimate = -193.72323597 Ry estimated scf accuracy < 0.13454073 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 4.9 total cpu time spent up to now is 79.7 secs total energy = -193.71384769 Ry Harris-Foulkes estimate = -193.71691195 Ry estimated scf accuracy < 0.03201315 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 1.7 total cpu time spent up to now is 88.1 secs total energy = -193.71416564 Ry Harris-Foulkes estimate = -193.71459539 Ry estimated scf accuracy < 0.00727366 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 3.1 total cpu time spent up to now is 97.7 secs total energy = -193.71444298 Ry Harris-Foulkes estimate = -193.71450496 Ry estimated scf accuracy < 0.00017177 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 4.7 total cpu time spent up to now is 117.5 secs total energy = -193.71459608 Ry Harris-Foulkes estimate = -193.71461019 Ry estimated scf accuracy < 0.00004440 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs total energy = -193.71460053 Ry Harris-Foulkes estimate = -193.71460014 Ry estimated scf accuracy < 0.00000601 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 138.4 secs total energy = -193.71460221 Ry Harris-Foulkes estimate = -193.71460200 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.5 total cpu time spent up to now is 149.6 secs total energy = -193.71460233 Ry Harris-Foulkes estimate = -193.71460237 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 160.2 secs total energy = -193.71460240 Ry Harris-Foulkes estimate = -193.71460240 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-11, avg # of iterations = 2.7 total cpu time spent up to now is 171.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4893 PWs) bands (ev): -13.4239 -13.4239 -12.8081 -12.8081 -11.0904 -11.0904 -9.7057 -9.7057 -9.4726 -9.4726 -9.2182 -9.2182 -4.2534 -4.2534 -3.4770 -3.4770 -3.3837 -3.3837 -0.8130 -0.8130 -0.7736 -0.7736 -0.5298 -0.5298 0.5745 0.5745 1.3482 1.3482 1.4395 1.4395 1.5523 1.5523 2.3282 2.3282 2.4950 2.4950 3.1220 3.1220 3.4889 3.4889 4.0109 4.0109 4.0772 4.0772 4.1310 4.1310 4.2374 4.2374 7.1333 7.1333 9.3407 9.3407 9.4099 9.4099 10.3393 10.3393 12.1237 12.1237 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 0.2142 ( 4909 PWs) bands (ev): -13.3482 -13.3482 -12.8477 -12.8477 -11.0068 -11.0068 -9.6524 -9.6524 -9.5705 -9.5705 -9.4587 -9.4587 -3.8342 -3.8342 -3.7328 -3.7328 -3.6141 -3.6141 -0.6500 -0.6500 -0.5326 -0.5326 -0.0201 -0.0201 0.8962 0.8962 0.9692 0.9692 1.2164 1.2164 1.2951 1.2951 2.1967 2.1967 2.5336 2.5336 3.3387 3.3387 3.3774 3.3774 4.0046 4.0046 4.0214 4.0214 4.0688 4.0688 4.1767 4.1767 7.7340 7.7340 9.1986 9.1986 9.9889 9.9889 10.4302 10.4302 10.9302 10.9302 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 0.4285 ( 4885 PWs) bands (ev): -13.1639 -13.1639 -12.9712 -12.9712 -10.7292 -10.7292 -10.2183 -10.2183 -9.5375 -9.5375 -9.4607 -9.4607 -4.2511 -4.2511 -4.2024 -4.2024 -2.1650 -2.1650 -0.6718 -0.6718 -0.0797 -0.0797 0.0632 0.0632 0.3062 0.3062 0.5626 0.5626 1.5144 1.5144 1.5926 1.5926 2.0778 2.0778 2.2368 2.2368 3.2984 3.2984 3.4128 3.4128 4.0878 4.0878 4.1238 4.1238 4.1637 4.1637 4.2064 4.2064 8.5952 8.5952 9.0248 9.0248 9.5741 9.5741 9.5960 9.5960 11.0259 11.0259 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 0.2240-0.0000 ( 4921 PWs) bands (ev): -13.3417 -13.3414 -12.8200 -12.8194 -11.0973 -11.0948 -10.2278 -10.2157 -9.1983 -9.1914 -9.1295 -9.1087 -4.2082 -4.2043 -3.8527 -3.8479 -2.5812 -2.5633 -1.1533 -1.0814 -0.7922 -0.7740 -0.3667 -0.3145 0.7958 0.8207 1.1627 1.1949 1.3197 1.3413 1.3494 1.3810 2.2499 2.2592 2.6183 2.6408 3.1506 3.1538 3.4068 3.4110 3.5764 3.5903 3.9511 3.9556 4.1584 4.1598 4.2643 4.2716 7.7327 7.7342 9.5009 9.5091 9.6805 9.6969 10.5175 10.5348 11.5332 11.5413 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 0.2240 0.2142 ( 4911 PWs) bands (ev): -13.2742 -13.2738 -12.8510 -12.8504 -11.0059 -11.0039 -10.1272 -10.1173 -9.5317 -9.5242 -9.2333 -9.2128 -4.0771 -4.0742 -3.5870 -3.5836 -3.0026 -2.9953 -0.7262 -0.6983 -0.6128 -0.5791 -0.0580 -0.0483 0.5008 0.5116 1.0726 1.0872 1.2720 1.3011 1.4704 1.5067 2.1708 2.1792 2.4626 2.4749 3.1572 3.1605 3.4017 3.4049 3.7235 3.7284 3.9565 3.9589 4.1086 4.1104 4.2065 4.2085 8.1244 8.1327 9.3099 9.3234 9.9499 9.9673 10.4669 10.4800 10.9187 10.9376 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 0.2240 0.4285 ( 4908 PWs) bands (ev): -13.1132 -13.1126 -12.9509 -12.9503 -10.7100 -10.7094 -10.1906 -10.1878 -9.8346 -9.8312 -9.4972 -9.4885 -4.1202 -4.1171 -3.7313 -3.7266 -2.2684 -2.2540 -0.9638 -0.9438 -0.0975 -0.0679 0.1642 0.1787 0.3969 0.4081 0.7467 0.7674 1.2870 1.3032 1.6589 1.6696 2.1048 2.1143 2.1936 2.2071 3.1655 3.1713 3.2694 3.2783 3.8746 3.8811 3.9777 3.9835 4.1663 4.1712 4.2527 4.2587 8.8385 8.8503 9.1519 9.1673 9.4003 9.4195 9.9465 9.9720 11.1299 11.1551 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 0.4479-0.0000 ( 4928 PWs) bands (ev): -13.1624 -13.1621 -12.8747 -12.8742 -11.0800 -11.0764 -10.7120 -10.7055 -9.1051 -9.0880 -9.0171 -8.9937 -4.1423 -4.1404 -3.8492 -3.8458 -1.6395 -1.6274 -1.4839 -1.4462 -0.7995 -0.7841 -0.0995 -0.0752 0.4918 0.5146 0.8907 0.8970 1.2241 1.2326 1.4345 1.4504 2.3000 2.3192 2.5745 2.5973 2.7906 2.7930 3.1017 3.1084 3.6245 3.6293 3.8789 3.8812 4.1178 4.1201 4.3742 4.3751 8.7854 8.7900 9.5979 9.6097 10.2505 10.2720 10.4591 10.4751 11.1866 11.2052 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 0.4479 0.2142 ( 4914 PWs) bands (ev): -13.1168 -13.1165 -12.8839 -12.8835 -10.9614 -10.9581 -10.6076 -10.6020 -9.4072 -9.3927 -9.2480 -9.2281 -3.9679 -3.9664 -3.5405 -3.5337 -2.0325 -2.0245 -1.0905 -1.0753 -0.6797 -0.6651 -0.3593 -0.3460 0.5740 0.5994 1.0363 1.0601 1.1956 1.2075 1.5816 1.5926 2.0948 2.1042 2.4537 2.4692 2.9459 2.9515 3.1580 3.1625 3.5715 3.5757 4.0132 4.0157 4.0786 4.0823 4.3146 4.3162 8.7692 8.7812 9.2705 9.2822 9.7421 9.7687 10.6818 10.6952 11.1705 11.1848 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 0.4479 0.4285 ( 4914 PWs) bands (ev): -13.0150 -13.0146 -12.9261 -12.9257 -10.6125 -10.6114 -10.3156 -10.3132 -9.9914 -9.9860 -9.7507 -9.7428 -3.5860 -3.5807 -3.0399 -3.0378 -2.4655 -2.4560 -1.6230 -1.6042 -0.0698 -0.0437 0.3058 0.3255 0.7494 0.7602 1.0388 1.0452 1.1834 1.1959 1.4123 1.4193 1.8605 1.8673 2.1304 2.1489 3.0654 3.0710 3.1686 3.1712 3.6123 3.6170 3.8765 3.8809 4.1749 4.1760 4.2271 4.2332 9.1273 9.1427 9.1699 9.1879 9.6390 9.6719 10.1895 10.2062 11.2524 11.2658 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 0.1008-0.0000 ( 4921 PWs) bands (ev): -13.3417 -13.3414 -12.8200 -12.8194 -11.0973 -11.0948 -10.2278 -10.2157 -9.1983 -9.1914 -9.1295 -9.1087 -4.2082 -4.2043 -3.8527 -3.8479 -2.5812 -2.5633 -1.1533 -1.0814 -0.7922 -0.7740 -0.3667 -0.3145 0.7958 0.8207 1.1627 1.1949 1.3197 1.3413 1.3494 1.3810 2.2499 2.2592 2.6183 2.6408 3.1506 3.1538 3.4068 3.4110 3.5764 3.5903 3.9511 3.9556 4.1584 4.1598 4.2643 4.2716 7.7327 7.7342 9.5009 9.5091 9.6805 9.6969 10.5175 10.5348 11.5332 11.5413 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 0.1008 0.2142 ( 4911 PWs) bands (ev): -13.2742 -13.2738 -12.8510 -12.8504 -11.0059 -11.0039 -10.1272 -10.1173 -9.5317 -9.5242 -9.2333 -9.2128 -4.0771 -4.0742 -3.5870 -3.5836 -3.0026 -2.9953 -0.7262 -0.6983 -0.6128 -0.5791 -0.0580 -0.0483 0.5008 0.5116 1.0726 1.0872 1.2720 1.3011 1.4704 1.5067 2.1708 2.1792 2.4626 2.4749 3.1572 3.1605 3.4017 3.4049 3.7235 3.7284 3.9565 3.9589 4.1086 4.1104 4.2065 4.2085 8.1244 8.1327 9.3099 9.3234 9.9499 9.9673 10.4669 10.4800 10.9187 10.9376 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 0.1008 0.4285 ( 4908 PWs) bands (ev): -13.1132 -13.1126 -12.9509 -12.9503 -10.7100 -10.7094 -10.1906 -10.1878 -9.8346 -9.8312 -9.4972 -9.4885 -4.1202 -4.1171 -3.7313 -3.7266 -2.2684 -2.2540 -0.9638 -0.9438 -0.0975 -0.0679 0.1642 0.1787 0.3969 0.4081 0.7467 0.7674 1.2870 1.3032 1.6589 1.6696 2.1048 2.1143 2.1936 2.2071 3.1655 3.1713 3.2694 3.2783 3.8746 3.8811 3.9777 3.9835 4.1663 4.1712 4.2527 4.2587 8.8385 8.8503 9.1519 9.1673 9.4003 9.4195 9.9465 9.9720 11.1299 11.1551 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 0.3248-0.0000 ( 4918 PWs) bands (ev): -13.2338 -13.2332 -12.8333 -12.8332 -10.8863 -10.8795 -10.8484 -10.8431 -9.1217 -9.1011 -8.9949 -8.9676 -4.1534 -4.1513 -3.9033 -3.8966 -1.7641 -1.7380 -1.3487 -1.2821 -1.1209 -1.0795 0.2267 0.2620 0.4435 0.4542 0.6446 0.6548 1.4966 1.5049 1.6180 1.6356 2.1429 2.1444 2.5915 2.6063 2.6526 2.6527 3.2856 3.2974 3.5131 3.5179 4.0012 4.0019 4.2422 4.2428 4.2739 4.2768 8.3940 8.3998 9.7429 9.7441 9.9948 10.0057 10.3846 10.3892 11.3192 11.3228 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 0.3248 0.2142 ( 4905 PWs) bands (ev): -13.1793 -13.1786 -12.8553 -12.8550 -10.7616 -10.7570 -10.7441 -10.7390 -9.4131 -9.3983 -9.2319 -9.2114 -4.0633 -4.0621 -3.4722 -3.4688 -2.1986 -2.1903 -0.8993 -0.8516 -0.8423 -0.7953 -0.3762 -0.3748 0.3978 0.4123 1.0924 1.1041 1.3710 1.3843 1.8599 1.8599 1.8838 1.8853 2.4767 2.4797 2.8744 2.8746 3.2119 3.2211 3.7189 3.7207 3.9849 3.9860 4.1524 4.1526 4.2559 4.2567 8.4425 8.4480 9.2675 9.2721 9.7470 9.7491 10.7047 10.7226 11.2269 11.2361 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 0.3248 0.4285 ( 4905 PWs) bands (ev): -13.0521 -13.0512 -12.9283 -12.9277 -10.4782 -10.4771 -10.3432 -10.3428 -9.9888 -9.9834 -9.7772 -9.7686 -3.6921 -3.6863 -3.0096 -3.0050 -2.5463 -2.5281 -1.5152 -1.4935 -0.0659 -0.0192 0.1136 0.1366 0.6048 0.6118 0.8278 0.8476 1.3451 1.3546 1.7546 1.7660 1.8171 1.8437 2.0782 2.0968 3.1036 3.1083 3.2169 3.2192 3.9300 3.9336 3.9584 3.9662 3.9869 3.9871 4.1719 4.1803 8.8409 8.8543 9.0816 9.0870 9.5452 9.5628 10.4593 10.4831 11.0939 11.1100 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 0.5487-0.0000 ( 4913 PWs) bands (ev): -13.0811 -13.0804 -12.8704 -12.8703 -11.3606 -11.3570 -10.5518 -10.5427 -9.0849 -9.0807 -9.0467 -9.0427 -4.2397 -4.2375 -3.5974 -3.5926 -1.4673 -1.4331 -1.2058 -1.1881 -0.9346 -0.9209 -0.4135 -0.4005 0.0988 0.1402 0.8775 0.9028 1.3930 1.4160 1.8775 1.8942 2.2083 2.2173 2.3545 2.3678 2.5805 2.5816 3.2155 3.2195 3.5023 3.5093 4.0798 4.0810 4.1330 4.1335 4.3565 4.3574 9.1381 9.1491 9.5614 9.5656 10.0972 10.1089 10.5644 10.5701 10.8135 10.8311 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 0.5487 0.2142 ( 4917 PWs) bands (ev): -13.0463 -13.0456 -12.8760 -12.8758 -11.2110 -11.2084 -10.4642 -10.4566 -9.4127 -9.3978 -9.2856 -9.2661 -3.8954 -3.8904 -3.4606 -3.4549 -1.6239 -1.6159 -1.1909 -1.1732 -0.8965 -0.8751 -0.6169 -0.5960 0.6091 0.6230 0.9479 0.9652 1.3445 1.3484 1.7250 1.7319 2.1214 2.1433 2.3163 2.3390 2.7715 2.7804 3.1851 3.1883 3.6172 3.6228 4.0422 4.0452 4.1310 4.1323 4.2771 4.2798 8.9069 8.9146 9.2759 9.2869 9.5829 9.6004 10.7134 10.7256 11.2082 11.2258 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 0.5487 0.4285 ( 4901 PWs) bands (ev): -12.9699 -12.9692 -12.9049 -12.9045 -10.7765 -10.7760 -10.2279 -10.2237 -10.0721 -10.0661 -9.7439 -9.7365 -3.2529 -3.2510 -2.9506 -2.9430 -2.4277 -2.4218 -1.9944 -1.9843 0.0259 0.0454 0.2313 0.2530 0.8116 0.8277 0.9509 0.9702 1.3061 1.3250 1.4906 1.5080 1.7887 1.8211 2.0235 2.0389 3.0621 3.0675 3.2003 3.2029 3.7019 3.7098 3.8918 3.8977 4.0797 4.0844 4.1127 4.1185 8.8924 8.9082 9.2468 9.2612 9.7027 9.7228 10.4027 10.4180 11.0440 11.0563 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 = 0.2000-0.3471 0.0000 ( 4900 PWs) bands (ev): -13.1431 -13.1431 -12.8454 -12.8445 -11.4798 -11.4778 -10.1365 -10.1229 -9.2237 -9.2153 -9.1345 -9.1207 -4.3282 -4.3262 -3.4255 -3.4202 -2.1140 -2.0976 -1.2914 -1.2252 -0.6268 -0.5858 -0.3670 -0.3298 0.2073 0.2312 0.6722 0.6909 1.5554 1.5915 1.7909 1.8246 2.1453 2.1525 2.5324 2.5473 2.8779 2.8954 3.3088 3.3155 3.5871 3.5908 3.9519 3.9555 4.0431 4.0451 4.3685 4.3758 8.5507 8.5539 9.5366 9.5601 10.2644 10.2920 10.5485 10.5688 10.8599 10.8879 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 = 0.2000-0.3471 0.2142 ( 4914 PWs) bands (ev): -13.0970 -13.0968 -12.8575 -12.8565 -11.3504 -11.3489 -10.0651 -10.0537 -9.5629 -9.5556 -9.2679 -9.2480 -3.8968 -3.8906 -3.5131 -3.5040 -2.6001 -2.5906 -0.8352 -0.8068 -0.5215 -0.5139 -0.0998 -0.0877 0.3982 0.4277 0.7586 0.7767 1.3309 1.3544 1.7675 1.7869 2.0445 2.0500 2.3391 2.3573 2.9277 2.9397 3.3276 3.3304 3.6349 3.6390 3.9377 3.9383 4.0527 4.0554 4.2980 4.2996 8.8094 8.8204 9.4225 9.4385 9.8197 9.8415 10.4569 10.4720 11.0299 11.0591 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 = 0.2000-0.3471 0.4285 ( 4904 PWs) bands (ev): -12.9948 -12.9942 -12.9042 -12.9033 -10.9558 -10.9551 -10.3241 -10.3209 -9.8101 -9.8058 -9.5217 -9.5135 -3.7706 -3.7653 -3.4006 -3.3917 -2.4181 -2.4055 -1.2941 -1.2793 0.0581 0.0825 0.4085 0.4170 0.7720 0.7929 0.8904 0.9025 1.2521 1.2668 1.2942 1.3164 1.9166 1.9274 2.1578 2.1678 3.0699 3.0796 3.2093 3.2126 3.6474 3.6521 3.7662 3.7708 4.1657 4.1690 4.2519 4.2553 8.9920 9.0022 9.3327 9.3541 9.6367 9.6490 10.0202 10.0291 11.1190 11.1512 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 = 0.2000-0.1232-0.0000 ( 4919 PWs) bands (ev): -13.3028 -13.3027 -12.8153 -12.8142 -11.3316 -11.3307 -9.7093 -9.7073 -9.4802 -9.4737 -9.2034 -9.1921 -4.3457 -4.3435 -3.2313 -3.2232 -3.0727 -3.0667 -0.9034 -0.8860 -0.6791 -0.6587 -0.4380 -0.4331 0.3600 0.3618 0.7323 0.7662 1.6105 1.6380 1.7773 1.7796 2.3154 2.3510 2.4278 2.4361 3.3899 3.4040 3.4626 3.4629 3.5465 3.5525 3.9595 3.9607 4.0540 4.0544 4.2183 4.2186 7.7941 7.7967 9.4101 9.4364 9.8251 9.8251 10.5380 10.5609 11.3273 11.3313 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 = 0.2000-0.1232 0.2142 ( 4907 PWs) bands (ev): -13.2375 -13.2373 -12.8431 -12.8420 -11.2263 -11.2259 -9.6658 -9.6622 -9.6423 -9.6392 -9.4127 -9.4033 -3.8906 -3.8874 -3.4652 -3.4612 -3.4169 -3.4084 -0.6524 -0.6473 -0.3128 -0.3042 -0.1422 -0.1151 0.6084 0.6192 0.7527 0.7789 1.2756 1.2894 1.5053 1.5185 2.3089 2.3203 2.3383 2.3404 3.2361 3.2428 3.4496 3.4522 3.7143 3.7158 3.8476 3.8479 4.1239 4.1255 4.1637 4.1644 8.2912 8.2924 9.4024 9.4267 10.0237 10.0303 10.5278 10.5316 10.6932 10.7160 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 = 0.2000-0.1232 0.4285 ( 4897 PWs) bands (ev): -13.0843 -13.0836 -12.9337 -12.9327 -10.8921 -10.8914 -10.3146 -10.3137 -9.5593 -9.5582 -9.4690 -9.4671 -4.0662 -4.0639 -3.9732 -3.9704 -2.2311 -2.2282 -0.8978 -0.8957 0.0857 0.1085 0.2667 0.2679 0.3979 0.4158 0.8007 0.8188 1.2559 1.2808 1.4347 1.4378 2.1922 2.1923 2.2069 2.2086 3.2093 3.2176 3.3388 3.3453 3.7069 3.7077 3.7322 3.7338 4.2697 4.2713 4.3124 4.3144 9.0194 9.0318 9.2044 9.2152 9.4880 9.4995 9.6198 9.6211 11.2853 11.3044 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 0.2016-0.0000 ( 4928 PWs) bands (ev): -13.1624 -13.1621 -12.8747 -12.8742 -11.0800 -11.0764 -10.7120 -10.7055 -9.1051 -9.0880 -9.0171 -8.9937 -4.1423 -4.1404 -3.8492 -3.8458 -1.6395 -1.6274 -1.4839 -1.4462 -0.7995 -0.7841 -0.0995 -0.0752 0.4918 0.5146 0.8907 0.8970 1.2241 1.2326 1.4345 1.4504 2.3000 2.3192 2.5745 2.5973 2.7906 2.7930 3.1017 3.1084 3.6245 3.6293 3.8789 3.8812 4.1178 4.1201 4.3742 4.3751 8.7854 8.7900 9.5979 9.6097 10.2505 10.2720 10.4591 10.4751 11.1866 11.2052 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 0.2016 0.2142 ( 4914 PWs) bands (ev): -13.1168 -13.1165 -12.8839 -12.8835 -10.9614 -10.9581 -10.6076 -10.6020 -9.4072 -9.3927 -9.2480 -9.2281 -3.9679 -3.9664 -3.5405 -3.5337 -2.0325 -2.0245 -1.0905 -1.0753 -0.6797 -0.6651 -0.3593 -0.3460 0.5740 0.5994 1.0363 1.0601 1.1956 1.2075 1.5816 1.5926 2.0948 2.1042 2.4537 2.4692 2.9459 2.9515 3.1580 3.1625 3.5715 3.5757 4.0132 4.0157 4.0786 4.0823 4.3146 4.3162 8.7692 8.7812 9.2705 9.2822 9.7421 9.7687 10.6818 10.6952 11.1705 11.1848 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 0.2016 0.4285 ( 4914 PWs) bands (ev): -13.0150 -13.0146 -12.9261 -12.9257 -10.6125 -10.6114 -10.3156 -10.3132 -9.9915 -9.9860 -9.7507 -9.7428 -3.5860 -3.5807 -3.0399 -3.0378 -2.4655 -2.4560 -1.6230 -1.6042 -0.0698 -0.0437 0.3058 0.3255 0.7494 0.7602 1.0388 1.0452 1.1834 1.1959 1.4123 1.4193 1.8605 1.8673 2.1304 2.1489 3.0654 3.0710 3.1686 3.1712 3.6123 3.6170 3.8765 3.8809 4.1749 4.1760 4.2271 4.2332 9.1273 9.1427 9.1699 9.1879 9.6390 9.6719 10.1895 10.2062 11.2524 11.2658 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 0.4256-0.0000 ( 4913 PWs) bands (ev): -13.0811 -13.0804 -12.8704 -12.8703 -11.3606 -11.3570 -10.5518 -10.5427 -9.0849 -9.0807 -9.0467 -9.0427 -4.2397 -4.2375 -3.5974 -3.5926 -1.4673 -1.4331 -1.2058 -1.1881 -0.9346 -0.9209 -0.4135 -0.4005 0.0988 0.1402 0.8775 0.9028 1.3930 1.4160 1.8775 1.8942 2.2083 2.2173 2.3545 2.3678 2.5805 2.5816 3.2155 3.2195 3.5023 3.5093 4.0798 4.0810 4.1330 4.1335 4.3565 4.3574 9.1381 9.1491 9.5614 9.5656 10.0972 10.1089 10.5644 10.5701 10.8135 10.8311 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 0.4256 0.2142 ( 4917 PWs) bands (ev): -13.0463 -13.0456 -12.8760 -12.8758 -11.2110 -11.2084 -10.4642 -10.4566 -9.4127 -9.3978 -9.2856 -9.2661 -3.8954 -3.8904 -3.4606 -3.4549 -1.6239 -1.6159 -1.1909 -1.1732 -0.8965 -0.8751 -0.6169 -0.5960 0.6091 0.6230 0.9479 0.9652 1.3445 1.3484 1.7250 1.7319 2.1214 2.1433 2.3163 2.3390 2.7715 2.7804 3.1851 3.1883 3.6172 3.6228 4.0422 4.0452 4.1310 4.1323 4.2771 4.2798 8.9069 8.9146 9.2759 9.2869 9.5829 9.6004 10.7134 10.7256 11.2082 11.2258 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 0.4256 0.4285 ( 4901 PWs) bands (ev): -12.9699 -12.9692 -12.9049 -12.9045 -10.7765 -10.7760 -10.2279 -10.2237 -10.0721 -10.0661 -9.7439 -9.7365 -3.2529 -3.2510 -2.9506 -2.9430 -2.4277 -2.4218 -1.9944 -1.9843 0.0259 0.0454 0.2313 0.2530 0.8116 0.8277 0.9509 0.9702 1.3061 1.3250 1.4906 1.5080 1.7887 1.8211 2.0235 2.0389 3.0621 3.0675 3.2003 3.2029 3.7019 3.7098 3.8918 3.8977 4.0797 4.0844 4.1127 4.1185 8.8924 8.9082 9.2468 9.2612 9.7027 9.7228 10.4027 10.4180 11.0439 11.0562 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 0.6495-0.0000 ( 4914 PWs) bands (ev): -12.9857 -12.9850 -12.8455 -12.8453 -11.7516 -11.7502 -10.0850 -10.0709 -9.2038 -9.1904 -9.1838 -9.1732 -4.3581 -4.3562 -3.1582 -3.1559 -1.7167 -1.6973 -1.2367 -1.1736 -0.7101 -0.6765 -0.4430 -0.3859 -0.3747 -0.3608 0.8188 0.8288 1.6237 1.6307 1.8834 1.8839 2.2070 2.2170 2.4759 2.4875 2.5882 2.6141 3.3113 3.3127 3.3868 3.3998 3.8675 3.8712 4.2589 4.2619 4.5162 4.5198 9.0860 9.0872 9.5531 9.5696 10.2404 10.2443 10.3136 10.3245 10.9873 10.9879 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 0.6495 0.2142 ( 4921 PWs) bands (ev): -12.9632 -12.9626 -12.8497 -12.8496 -11.5874 -11.5864 -10.0169 -10.0052 -9.5950 -9.5870 -9.2985 -9.2781 -3.8099 -3.8065 -3.3797 -3.3749 -2.3078 -2.3020 -0.7291 -0.7165 -0.6321 -0.5812 -0.4335 -0.4010 0.1649 0.1892 0.9380 0.9458 1.6015 1.6149 1.6439 1.6485 2.0264 2.0348 2.4147 2.4209 2.6548 2.6633 3.1903 3.1932 3.5588 3.5635 3.9227 3.9241 4.1864 4.1870 4.4074 4.4089 9.2273 9.2458 9.2635 9.2722 9.7504 9.7590 10.4084 10.4149 11.0859 11.0972 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 0.6495 0.4285 ( 4903 PWs) bands (ev): -12.9133 -12.9128 -12.8699 -12.8697 -11.1109 -11.1104 -10.3867 -10.3834 -9.8191 -9.8150 -9.5439 -9.5360 -3.4480 -3.4465 -3.0647 -3.0563 -2.6620 -2.6517 -1.5267 -1.5199 0.2079 0.2404 0.3614 0.3854 0.6576 0.6599 1.0598 1.0620 1.2816 1.2853 1.5652 1.5702 1.8192 1.8496 1.9074 1.9103 2.9732 2.9798 3.1564 3.1578 3.6461 3.6497 3.8178 3.8214 4.0960 4.0992 4.1958 4.1978 8.8299 8.8311 9.2244 9.2417 9.9319 9.9444 10.4995 10.5098 10.7450 10.7459 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 = 0.4000-0.2463-0.0000 ( 4915 PWs) bands (ev): -13.0329 -13.0329 -12.8262 -12.8256 -11.7752 -11.7748 -9.7224 -9.7214 -9.4327 -9.4262 -9.2308 -9.2214 -4.4016 -4.4008 -2.8527 -2.8483 -2.4644 -2.4576 -0.9647 -0.9480 -0.8226 -0.8012 -0.0922 -0.0858 -0.0669 -0.0469 0.2854 0.2877 1.6100 1.6198 2.0566 2.0720 2.1028 2.1035 2.6316 2.6354 2.7468 2.7548 3.3529 3.3543 3.4881 3.4881 3.6377 3.6381 4.3874 4.3878 4.4502 4.4506 8.6964 8.6987 9.6454 9.6721 10.3134 10.3360 10.4304 10.4323 10.9994 11.0076 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 = 0.4000-0.2463 0.2142 ( 4911 PWs) bands (ev): -13.0008 -13.0005 -12.8351 -12.8344 -11.6225 -11.6224 -9.6882 -9.6863 -9.6666 -9.6647 -9.4260 -9.4205 -3.8217 -3.8195 -3.2089 -3.2031 -2.9760 -2.9724 -0.6072 -0.5998 -0.2417 -0.1983 -0.0253 -0.0201 0.0786 0.1232 0.4579 0.4631 1.5846 1.5970 1.8311 1.8482 1.9170 1.9246 2.3620 2.3680 2.7926 2.7985 3.2427 3.2427 3.5490 3.5509 3.7702 3.7707 4.2941 4.2950 4.3899 4.3904 9.0984 9.0984 9.5090 9.5238 9.9098 9.9114 10.3283 10.3310 10.8789 10.9111 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 = 0.4000-0.2463 0.4285 ( 4935 PWs) bands (ev): -12.9306 -12.9301 -12.8682 -12.8675 -11.1684 -11.1678 -10.4563 -10.4556 -9.5983 -9.5977 -9.4994 -9.4983 -3.6524 -3.6513 -3.5376 -3.5355 -2.4449 -2.4427 -1.2065 -1.2058 0.3304 0.3308 0.4698 0.4758 0.7108 0.7158 0.8926 0.9006 1.1615 1.1733 1.5182 1.5399 1.8656 1.8716 1.9741 1.9838 3.0145 3.0172 3.1396 3.1405 3.5525 3.5532 3.6940 3.6981 4.2266 4.2274 4.2927 4.2935 9.0068 9.0090 9.0465 9.0475 9.9953 9.9970 10.3020 10.3238 11.0288 11.0652 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 = 0.4000-0.0224-0.0000 ( 4900 PWs) bands (ev): -13.1431 -13.1431 -12.8454 -12.8445 -11.4798 -11.4778 -10.1365 -10.1229 -9.2237 -9.2153 -9.1345 -9.1207 -4.3282 -4.3262 -3.4255 -3.4202 -2.1140 -2.0976 -1.2914 -1.2252 -0.6268 -0.5858 -0.3670 -0.3298 0.2073 0.2312 0.6722 0.6909 1.5554 1.5915 1.7909 1.8246 2.1453 2.1525 2.5324 2.5473 2.8779 2.8954 3.3088 3.3155 3.5871 3.5908 3.9519 3.9555 4.0431 4.0451 4.3685 4.3758 8.5507 8.5539 9.5366 9.5601 10.2644 10.2920 10.5485 10.5688 10.8599 10.8879 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 = 0.4000-0.0224 0.2142 ( 4914 PWs) bands (ev): -13.0970 -13.0968 -12.8575 -12.8565 -11.3504 -11.3489 -10.0651 -10.0537 -9.5629 -9.5556 -9.2679 -9.2480 -3.8968 -3.8906 -3.5131 -3.5040 -2.6001 -2.5906 -0.8352 -0.8068 -0.5215 -0.5139 -0.0998 -0.0877 0.3982 0.4277 0.7586 0.7767 1.3309 1.3544 1.7675 1.7869 2.0445 2.0500 2.3391 2.3573 2.9277 2.9397 3.3276 3.3304 3.6349 3.6390 3.9377 3.9383 4.0527 4.0554 4.2980 4.2996 8.8094 8.8204 9.4225 9.4385 9.8197 9.8415 10.4569 10.4720 11.0299 11.0591 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 = 0.4000-0.0224 0.4285 ( 4904 PWs) bands (ev): -12.9948 -12.9942 -12.9042 -12.9033 -10.9558 -10.9551 -10.3241 -10.3209 -9.8101 -9.8058 -9.5217 -9.5135 -3.7706 -3.7653 -3.4006 -3.3917 -2.4181 -2.4055 -1.2941 -1.2793 0.0581 0.0825 0.4085 0.4170 0.7720 0.7929 0.8904 0.9025 1.2521 1.2668 1.2942 1.3164 1.9166 1.9274 2.1578 2.1678 3.0699 3.0796 3.2093 3.2126 3.6474 3.6521 3.7662 3.7708 4.1657 4.1690 4.2519 4.2553 8.9920 9.0022 9.3327 9.3541 9.6367 9.6490 10.0202 10.0291 11.1190 11.1512 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 5.7504 ev ! total energy = -193.71460242 Ry Harris-Foulkes estimate = -193.71460241 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.31490019 Ry hartree contribution = 50.94940701 Ry xc contribution = -64.63185273 Ry ewald contribution = -130.71725651 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ge2N2O.save init_run : 6.61s CPU 18.30s WALL ( 1 calls) electrons : 127.68s CPU 132.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.79s CPU 6.10s WALL ( 1 calls) potinit : 0.46s CPU 1.69s WALL ( 1 calls) Called by electrons: c_bands : 111.72s CPU 113.03s WALL ( 11 calls) sum_band : 14.06s CPU 14.64s WALL ( 11 calls) v_of_rho : 0.31s CPU 1.16s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.29s CPU 0.82s WALL ( 12 calls) newd : 1.09s CPU 1.32s WALL ( 12 calls) mix_rho : 0.34s CPU 1.61s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.30s WALL ( 897 calls) cegterg : 108.61s CPU 109.79s WALL ( 429 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.94s WALL ( 429 calls) addusdens : 0.41s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 57.47s CPU 59.48s WALL ( 1668 calls) s_psi : 4.63s CPU 4.65s WALL ( 1668 calls) g_psi : 0.13s CPU 0.13s WALL ( 1200 calls) cdiaghg : 28.32s CPU 28.30s WALL ( 1629 calls) cegterg:over : 9.29s CPU 9.00s WALL ( 1200 calls) cegterg:upda : 1.82s CPU 2.09s WALL ( 1200 calls) cegterg:last : 0.90s CPU 1.01s WALL ( 433 calls) Called by h_psi: h_psi:vloc : 45.23s CPU 45.92s WALL ( 1668 calls) h_psi:vnl : 12.13s CPU 13.35s WALL ( 1668 calls) add_vuspsi : 3.56s CPU 4.09s WALL ( 1668 calls) General routines calbec : 11.62s CPU 12.14s WALL ( 2097 calls) fft : 0.85s CPU 1.74s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 50.34s CPU 50.91s WALL ( 321428 calls) interpolate : 0.13s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 32.59s CPU 33.14s WALL ( 321876 calls) PWSCF : 2m22.30s CPU 3m21.88s WALL This run was terminated on: 17:12:24 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=