Program PWSCF v.5.1.1 starts on 29Dec2015 at 5:49:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 59 59 16 2309 2309 340 Max 60 60 17 2312 2312 343 Sum 2857 2857 801 110891 110891 16363 bravais-lattice index = 14 lattice parameter (alat) = 10.0479 a.u. unit-cell volume = 787.6959 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 10.047938 celldm(2)= 1.000000 celldm(3)= 0.898942 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.503893 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.503893 0.863766 0.000000 ) a(3) = ( 0.000000 0.000000 0.898942 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.583367 -0.000000 ) b(2) = ( 0.000000 1.157721 -0.000000 ) b(3) = ( 0.000000 0.000000 1.112419 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.4494709 ) 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 0.2224838), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4449676), wk = 0.0160000 k( 4) = ( 0.0000000 0.2315442 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2315442 0.2224838), wk = 0.0320000 k( 6) = ( 0.0000000 0.2315442 0.4449676), wk = 0.0320000 k( 7) = ( 0.0000000 0.4630883 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4630883 0.2224838), wk = 0.0320000 k( 9) = ( 0.0000000 0.4630883 0.4449676), wk = 0.0320000 k( 10) = ( 0.2000000 0.1166735 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1166735 0.2224838), wk = 0.0320000 k( 12) = ( 0.2000000 0.1166735 0.4449676), wk = 0.0320000 k( 13) = ( 0.2000000 0.3482177 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3482177 0.2224838), wk = 0.0320000 k( 15) = ( 0.2000000 0.3482177 0.4449676), wk = 0.0320000 k( 16) = ( 0.2000000 0.5797618 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5797618 0.2224838), wk = 0.0320000 k( 18) = ( 0.2000000 0.5797618 0.4449676), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464149 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464149 0.2224838), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464149 0.4449676), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1148707 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1148707 0.2224838), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1148707 0.4449676), wk = 0.0320000 k( 25) = ( 0.4000000 0.2333470 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2333470 0.2224838), wk = 0.0320000 k( 27) = ( 0.4000000 0.2333470 0.4449676), wk = 0.0320000 k( 28) = ( 0.4000000 0.4648911 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4648911 0.2224838), wk = 0.0320000 k( 30) = ( 0.4000000 0.4648911 0.4449676), wk = 0.0320000 k( 31) = ( 0.4000000 0.6964353 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6964353 0.2224838), wk = 0.0320000 k( 33) = ( 0.4000000 0.6964353 0.4449676), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2297414 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2297414 0.2224838), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2297414 0.4449676), wk = 0.0320000 k( 37) = ( 0.4000000 0.0018028 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0018028 0.2224838), wk = 0.0320000 k( 39) = ( 0.4000000 0.0018028 0.4449676), 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: 110891 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 608, 62) NL pseudopotentials 1.15 Mb ( 304, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2312) G-vector shells 0.01 Mb ( 1165) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 608, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.47 Mb ( 248, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.98854, renormalised to 52.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 63.1 secs per-process dynamical memory: 72.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 103.3 secs total energy = -198.86718865 Ry Harris-Foulkes estimate = -200.06770795 Ry estimated scf accuracy < 3.04389024 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 2.0 total cpu time spent up to now is 129.2 secs total energy = -199.13053925 Ry Harris-Foulkes estimate = -199.20647758 Ry estimated scf accuracy < 0.24861383 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 4.2 total cpu time spent up to now is 161.1 secs total energy = -199.16644700 Ry Harris-Foulkes estimate = -199.16799757 Ry estimated scf accuracy < 0.03929023 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-05, avg # of iterations = 2.3 total cpu time spent up to now is 183.9 secs total energy = -199.16749760 Ry Harris-Foulkes estimate = -199.16722869 Ry estimated scf accuracy < 0.00818088 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 2.6 total cpu time spent up to now is 207.0 secs total energy = -199.16773644 Ry Harris-Foulkes estimate = -199.16778230 Ry estimated scf accuracy < 0.00013742 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 5.6 total cpu time spent up to now is 247.1 secs total energy = -199.16778591 Ry Harris-Foulkes estimate = -199.16779146 Ry estimated scf accuracy < 0.00002261 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 274.1 secs total energy = -199.16779083 Ry Harris-Foulkes estimate = -199.16779004 Ry estimated scf accuracy < 0.00000268 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 298.6 secs total energy = -199.16779112 Ry Harris-Foulkes estimate = -199.16779110 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 2.3 total cpu time spent up to now is 328.1 secs total energy = -199.16779117 Ry Harris-Foulkes estimate = -199.16779120 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 355.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13949 PWs) bands (ev): -36.1609 -36.1609 -36.1491 -36.1491 -10.1364 -10.1364 -7.3278 -7.3278 -7.2950 -7.2950 -7.1737 -7.1737 -6.2723 -6.2723 -6.0049 -6.0049 -1.0020 -1.0020 -0.7052 -0.7052 -0.5935 -0.5935 0.9968 0.9968 1.3501 1.3501 2.1201 2.1201 2.9164 2.9164 3.2990 3.2990 3.5661 3.5661 4.1733 4.1733 5.2795 5.2795 5.7340 5.7340 5.7852 5.7852 5.8147 5.8147 6.0046 6.0046 6.5753 6.5753 6.7007 6.7007 6.7867 6.7867 12.5164 12.5164 12.5535 12.5535 12.7934 12.7934 14.2814 14.2814 15.0120 15.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225 ( 13893 PWs) bands (ev): -36.1597 -36.1597 -36.1502 -36.1502 -9.9595 -9.9595 -7.8017 -7.8017 -7.2454 -7.2454 -7.1447 -7.1447 -6.1631 -6.1631 -6.0083 -6.0083 -1.0707 -1.0707 -1.0363 -1.0363 -0.3831 -0.3831 1.1778 1.1778 1.4779 1.4779 2.7086 2.7086 3.1100 3.1100 3.2321 3.2321 3.4489 3.4489 3.8766 3.8766 4.9946 4.9946 5.7400 5.7400 5.8301 5.8301 5.9489 5.9489 6.0375 6.0375 6.1779 6.1779 6.7189 6.7189 7.0349 7.0349 13.0887 13.0887 13.1163 13.1163 13.2125 13.2125 14.3860 14.3860 14.5394 14.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4450 ( 13871 PWs) bands (ev): -36.1568 -36.1568 -36.1531 -36.1531 -9.4472 -9.4472 -8.6679 -8.6679 -7.1484 -7.1484 -7.1082 -7.1082 -6.0648 -6.0648 -6.0233 -6.0233 -1.5508 -1.5508 -1.5474 -1.5474 1.0488 1.0488 1.6604 1.6604 1.7888 1.7888 2.3305 2.3305 2.6389 2.6389 2.9413 2.9413 3.8673 3.8673 4.1474 4.1474 4.7686 4.7686 4.9945 4.9945 5.8925 5.8925 5.9018 5.9018 6.0475 6.0475 6.2705 6.2705 7.1222 7.1222 7.3317 7.3317 13.2563 13.2563 13.2707 13.2707 13.8989 13.8989 13.9200 13.9200 14.5983 14.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2315-0.0000 ( 13898 PWs) bands (ev): -36.1608 -36.1608 -36.1492 -36.1492 -9.9797 -9.9796 -7.9773 -7.9751 -7.2250 -7.2225 -6.8141 -6.8082 -6.3269 -6.3242 -6.0526 -6.0513 -1.0389 -1.0382 -0.8193 -0.8171 0.1783 0.1815 1.0812 1.0874 1.3922 1.3952 1.7401 1.7406 3.2299 3.2301 3.3822 3.3905 3.4876 3.4971 4.0483 4.0571 5.2887 5.2925 5.3792 5.3816 5.6462 5.6482 5.7669 5.7694 5.9181 5.9187 6.5526 6.5554 6.5577 6.5632 6.8324 6.8373 12.7402 12.7413 13.0357 13.0367 13.1539 13.1557 14.2645 14.2680 14.9936 14.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2315 0.2225 ( 13899 PWs) bands (ev): -36.1597 -36.1597 -36.1503 -36.1503 -9.8050 -9.8050 -7.8737 -7.8720 -7.6720 -7.6701 -6.8984 -6.8935 -6.2281 -6.2262 -6.0640 -6.0629 -1.2402 -1.2380 -0.4726 -0.4711 -0.1373 -0.1363 1.3559 1.3584 1.4996 1.5032 2.3517 2.3574 2.9392 2.9430 3.1956 3.1977 3.7540 3.7590 3.9651 3.9694 5.1133 5.1155 5.2844 5.2855 5.5965 5.5981 5.7340 5.7377 5.9819 5.9854 6.3463 6.3479 6.7341 6.7362 7.0062 7.0090 13.0563 13.0583 13.2697 13.2711 13.4995 13.5028 14.0975 14.1017 14.6354 14.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2315 0.4450 ( 13896 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -9.3002 -9.2999 -8.5369 -8.5359 -7.5428 -7.5421 -7.1688 -7.1663 -6.1381 -6.1369 -6.0903 -6.0895 -1.3897 -1.3880 -1.0383 -1.0369 0.9533 0.9568 1.6348 1.6376 1.9548 1.9578 2.4473 2.4507 2.5825 2.5843 3.1635 3.1674 3.5965 3.6000 4.1675 4.1689 4.8567 4.8585 4.9559 4.9570 5.5661 5.5684 5.6847 5.6864 5.9715 5.9735 6.2088 6.2099 7.1372 7.1387 7.2911 7.2916 13.0457 13.0482 13.4230 13.4267 13.6293 13.6323 14.0516 14.0543 14.5910 14.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4631-0.0000 ( 13925 PWs) bands (ev): -36.1607 -36.1607 -36.1492 -36.1492 -9.5350 -9.5347 -8.7871 -8.7862 -6.9616 -6.9569 -6.7339 -6.7276 -6.4635 -6.4609 -6.1639 -6.1632 -0.8695 -0.8686 -0.5163 -0.5144 0.6459 0.6501 0.8706 0.8727 1.5490 1.5495 2.0775 2.0800 2.9647 2.9707 3.2988 3.3028 3.5254 3.5266 4.1502 4.1538 4.8485 4.8503 5.1381 5.1418 5.4225 5.4240 5.7322 5.7357 5.9335 5.9362 6.2251 6.2312 6.5358 6.5376 7.0066 7.0092 13.2552 13.2571 13.6316 13.6360 13.7522 13.7546 14.3145 14.3152 14.7405 14.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4631 0.2225 ( 13917 PWs) bands (ev): -36.1596 -36.1596 -36.1503 -36.1503 -9.3679 -9.3678 -8.6373 -8.6367 -7.3825 -7.3794 -6.9974 -6.9929 -6.3452 -6.3431 -6.1570 -6.1565 -0.9088 -0.9070 -0.3112 -0.3083 0.6803 0.6812 1.2158 1.2177 1.6039 1.6072 2.1043 2.1077 2.8561 2.8599 3.3336 3.3357 3.5817 3.5830 4.1351 4.1373 4.6066 4.6079 5.1578 5.1602 5.3108 5.3125 5.6276 5.6295 6.0498 6.0540 6.4132 6.4171 6.6993 6.7015 6.9827 6.9857 12.8536 12.8549 13.5139 13.5166 13.6791 13.6801 14.2209 14.2231 14.4073 14.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4631 0.4450 ( 13899 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -8.8898 -8.8892 -8.2850 -8.2846 -8.0776 -8.0767 -7.5823 -7.5801 -6.2363 -6.2349 -6.1743 -6.1736 -0.7683 -0.7669 -0.3470 -0.3458 0.7275 0.7304 1.2383 1.2414 2.2731 2.2783 2.5832 2.5846 3.0884 3.0910 3.3592 3.3612 3.3802 3.3830 3.8410 3.8440 4.4845 4.4851 4.8066 4.8080 5.1609 5.1638 5.3863 5.3893 6.2576 6.2598 6.5371 6.5378 6.8782 6.8796 7.0962 7.0966 12.7544 12.7565 13.2983 13.3003 13.6340 13.6366 13.8009 13.8027 14.5502 14.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1167-0.0000 ( 13898 PWs) bands (ev): -36.1608 -36.1608 -36.1492 -36.1492 -9.9797 -9.9796 -7.9773 -7.9751 -7.2250 -7.2225 -6.8141 -6.8082 -6.3269 -6.3242 -6.0526 -6.0513 -1.0389 -1.0382 -0.8193 -0.8171 0.1783 0.1815 1.0812 1.0874 1.3922 1.3952 1.7401 1.7406 3.2299 3.2301 3.3822 3.3905 3.4876 3.4971 4.0483 4.0571 5.2887 5.2925 5.3792 5.3816 5.6462 5.6482 5.7669 5.7694 5.9181 5.9187 6.5526 6.5554 6.5577 6.5632 6.8324 6.8373 12.7402 12.7413 13.0357 13.0367 13.1539 13.1557 14.2645 14.2680 14.9936 14.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1167 0.2225 ( 13899 PWs) bands (ev): -36.1597 -36.1597 -36.1503 -36.1503 -9.8050 -9.8050 -7.8737 -7.8720 -7.6720 -7.6701 -6.8984 -6.8935 -6.2281 -6.2262 -6.0640 -6.0629 -1.2402 -1.2380 -0.4726 -0.4711 -0.1373 -0.1363 1.3559 1.3584 1.4996 1.5032 2.3517 2.3574 2.9392 2.9430 3.1956 3.1977 3.7540 3.7590 3.9651 3.9694 5.1133 5.1155 5.2844 5.2855 5.5965 5.5981 5.7340 5.7377 5.9819 5.9854 6.3463 6.3479 6.7341 6.7362 7.0062 7.0090 13.0563 13.0583 13.2697 13.2711 13.4995 13.5028 14.0975 14.1017 14.6354 14.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1167 0.4450 ( 13896 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -9.3002 -9.2999 -8.5369 -8.5359 -7.5428 -7.5421 -7.1688 -7.1663 -6.1381 -6.1369 -6.0903 -6.0895 -1.3897 -1.3880 -1.0383 -1.0369 0.9533 0.9568 1.6348 1.6376 1.9548 1.9578 2.4473 2.4507 2.5825 2.5843 3.1635 3.1674 3.5965 3.6000 4.1675 4.1689 4.8567 4.8585 4.9559 4.9570 5.5661 5.5684 5.6847 5.6864 5.9715 5.9735 6.2088 6.2099 7.1372 7.1387 7.2911 7.2916 13.0457 13.0482 13.4230 13.4267 13.6293 13.6323 14.0516 14.0543 14.5910 14.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482-0.0000 ( 13902 PWs) bands (ev): -36.1607 -36.1607 -36.1492 -36.1492 -9.6285 -9.6282 -8.6638 -8.6626 -7.0249 -7.0210 -6.7109 -6.7044 -6.5543 -6.5534 -5.9814 -5.9809 -1.0957 -1.0935 -0.4787 -0.4746 0.7808 0.7892 1.0015 1.0050 1.1496 1.1553 2.2545 2.2557 2.6674 2.6751 3.4309 3.4397 3.6068 3.6126 4.1974 4.2101 4.7995 4.8022 5.2068 5.2086 5.6471 5.6509 5.8174 5.8178 5.9148 5.9158 6.1844 6.1915 6.3759 6.3761 7.0404 7.0452 13.0321 13.0356 13.5030 13.5065 13.7008 13.7039 14.4078 14.4109 14.7185 14.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482 0.2225 ( 13912 PWs) bands (ev): -36.1596 -36.1596 -36.1503 -36.1503 -9.4607 -9.4607 -8.5130 -8.5122 -7.4740 -7.4710 -6.9441 -6.9391 -6.3983 -6.3975 -6.0130 -6.0125 -1.1583 -1.1567 -0.0689 -0.0676 0.4806 0.4826 1.3505 1.3572 1.4313 1.4366 2.2351 2.2378 2.5129 2.5155 3.4903 3.4928 3.5404 3.5419 4.2749 4.2808 4.5690 4.5713 5.1947 5.1957 5.7378 5.7404 5.7892 5.7894 5.8464 5.8475 6.2201 6.2237 6.5716 6.5731 7.0813 7.0852 12.9393 12.9426 13.0579 13.0579 13.6650 13.6684 14.3749 14.3752 14.6974 14.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482 0.4450 ( 13900 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -8.9786 -8.9781 -8.2575 -8.2559 -8.0900 -8.0897 -7.4979 -7.4955 -6.2338 -6.2336 -6.1025 -6.1023 -0.9474 -0.9471 -0.3275 -0.3273 0.6932 0.6956 1.3832 1.3844 2.2211 2.2290 2.3668 2.3670 2.9979 3.0005 3.1472 3.1507 3.4214 3.4248 4.1664 4.1697 4.3681 4.3696 4.7683 4.7694 5.6341 5.6343 5.7509 5.7510 5.9671 5.9676 6.2606 6.2617 6.9073 6.9082 7.1859 7.1866 12.9036 12.9037 12.9390 12.9449 13.4500 13.4513 13.8248 13.8306 14.6139 14.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5798-0.0000 ( 13913 PWs) bands (ev): -36.1607 -36.1607 -36.1492 -36.1492 -9.3277 -9.3273 -8.9956 -8.9950 -6.8805 -6.8757 -6.7940 -6.7898 -6.6915 -6.6887 -6.0345 -6.0331 -1.0492 -1.0473 -0.0031 0.0006 0.6296 0.6343 0.8913 0.8941 1.6817 1.6830 1.8929 1.8956 2.9702 2.9764 3.1760 3.1788 3.5271 3.5330 4.2697 4.2711 4.5342 4.5447 4.9294 4.9311 5.6845 5.6890 5.8537 5.8604 6.0903 6.0916 6.1585 6.1600 6.4603 6.4651 6.9002 6.9043 13.2082 13.2117 13.4213 13.4257 13.8441 13.8456 14.2705 14.2729 14.8067 14.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5798 0.2225 ( 13912 PWs) bands (ev): -36.1596 -36.1596 -36.1503 -36.1503 -9.1609 -9.1606 -8.8422 -8.8418 -7.2488 -7.2466 -7.1332 -7.1313 -6.5358 -6.5340 -6.0725 -6.0714 -0.8362 -0.8354 -0.1185 -0.1156 1.0695 1.0697 1.1692 1.1724 1.5140 1.5163 1.7073 1.7106 3.0614 3.0642 3.2532 3.2557 3.5824 3.5865 4.1381 4.1401 4.4136 4.4210 4.9501 4.9511 5.6201 5.6237 5.8629 5.8669 6.1004 6.1061 6.2508 6.2542 6.6094 6.6141 6.8998 6.9044 12.7268 12.7303 13.2389 13.2399 13.5535 13.5563 13.9891 13.9917 14.6798 14.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5798 0.4450 ( 13888 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -8.6851 -8.6846 -8.4123 -8.4119 -7.9677 -7.9664 -7.7686 -7.7669 -6.3651 -6.3643 -6.1943 -6.1937 -0.3775 -0.3766 -0.0200 -0.0177 0.5440 0.5450 0.8290 0.8314 2.4338 2.4349 2.5080 2.5102 3.0388 3.0416 3.4414 3.4453 3.5741 3.5756 3.8460 3.8516 4.1472 4.1489 4.7286 4.7296 5.4652 5.4669 5.6212 5.6230 6.2669 6.2694 6.4553 6.4570 6.6761 6.6779 6.9454 6.9468 12.7341 12.7370 13.0181 13.0189 13.4111 13.4128 13.5654 13.5716 14.3014 14.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.0000 ( 13883 PWs) bands (ev): -36.1608 -36.1608 -36.1492 -36.1492 -9.8017 -9.8016 -8.2103 -8.2087 -7.1269 -7.1246 -6.9807 -6.9778 -6.3832 -6.3793 -6.1228 -6.1198 -1.1801 -1.1792 -0.2016 -0.1983 0.6496 0.6541 0.9933 1.0016 1.5846 1.5885 1.7047 1.7082 2.8824 2.8851 3.0583 3.0667 3.8326 3.8403 4.3455 4.3518 4.6457 4.6501 4.9168 4.9209 5.4932 5.4986 5.8801 5.8849 6.1870 6.1890 6.5433 6.5480 6.6038 6.6076 6.7335 6.7360 12.9763 12.9773 13.5107 13.5158 13.5234 13.5272 14.1380 14.1386 14.5157 14.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.2225 ( 13910 PWs) bands (ev): -36.1597 -36.1597 -36.1503 -36.1503 -9.6270 -9.6270 -8.0928 -8.0915 -7.5281 -7.5259 -7.0431 -7.0392 -6.4175 -6.4139 -6.1426 -6.1401 -0.8862 -0.8842 -0.4105 -0.4071 0.2608 0.2632 1.4148 1.4185 1.6959 1.7000 2.1790 2.1827 2.9104 2.9125 3.2274 3.2300 3.6743 3.6801 4.2433 4.2473 4.5021 4.5028 4.8786 4.8818 5.5625 5.5644 5.7468 5.7505 6.1436 6.1485 6.4833 6.4843 6.6977 6.7013 6.8410 6.8440 12.9066 12.9079 13.3355 13.3383 13.6359 13.6399 14.2125 14.2147 14.5393 14.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.4450 ( 13881 PWs) bands (ev): -36.1567 -36.1567 -36.1531 -36.1531 -9.1237 -9.1233 -8.3725 -8.3715 -7.7290 -7.7279 -7.3178 -7.3151 -6.3824 -6.3797 -6.2477 -6.2457 -0.8851 -0.8828 -0.6058 -0.6035 0.6789 0.6827 1.3397 1.3427 2.2649 2.2698 2.7625 2.7663 2.9848 2.9878 3.3317 3.3358 3.4343 3.4391 3.8442 3.8477 4.5632 4.5639 4.9071 4.9089 5.4847 5.4873 5.5309 5.5334 6.0106 6.0137 6.2424 6.2445 6.9679 6.9698 7.0642 7.0651 12.9307 12.9326 13.1857 13.1884 13.6714 13.6745 13.9235 13.9260 14.3352 14.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1149-0.0000 ( 13904 PWs) bands (ev): -36.1609 -36.1609 -36.1491 -36.1491 -10.0357 -10.0356 -7.4587 -7.4573 -7.3757 -7.3756 -7.1789 -7.1757 -6.1981 -6.1937 -6.1669 -6.1649 -1.2119 -1.2114 -0.2643 -0.2614 -0.2191 -0.2157 1.0275 1.0316 1.6608 1.6614 1.9201 1.9213 2.8355 2.8356 2.8390 2.8459 3.8906 3.8907 4.3663 4.3667 5.0482 5.0485 5.2147 5.2167 5.6961 5.6973 5.7213 5.7242 6.1777 6.1792 6.6118 6.6122 6.6905 6.6913 6.7588 6.7598 12.6828 12.6843 13.0516 13.0534 13.1377 13.1397 14.3407 14.3453 14.4838 14.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1149 0.2225 ( 13892 PWs) bands (ev): -36.1597 -36.1597 -36.1502 -36.1502 -9.8589 -9.8589 -7.7338 -7.7330 -7.3895 -7.3882 -7.2283 -7.2271 -6.1874 -6.1854 -6.1743 -6.1711 -0.9987 -0.9979 -0.6987 -0.6968 -0.2590 -0.2563 1.2501 1.2527 1.7765 1.7767 2.5424 2.5432 2.7407 2.7435 3.3306 3.3339 3.5800 3.5808 4.0786 4.0799 5.0755 5.0764 5.1347 5.1362 5.5120 5.5125 5.7134 5.7157 6.1694 6.1697 6.3325 6.3326 6.7955 6.7963 7.0009 7.0017 13.0432 13.0453 13.4440 13.4444 13.5058 13.5082 14.2723 14.2778 14.4683 14.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1149 0.4450 ( 13898 PWs) bands (ev): -36.1568 -36.1568 -36.1531 -36.1531 -9.3475 -9.3474 -8.5735 -8.5731 -7.2459 -7.2448 -7.1834 -7.1825 -6.2252 -6.2233 -6.2106 -6.2084 -1.2899 -1.2888 -1.2193 -1.2181 0.9115 0.9147 1.5115 1.5121 2.1537 2.1547 2.3765 2.3814 2.9276 2.9291 3.0756 3.0759 3.6498 3.6501 4.0342 4.0345 5.0350 5.0352 5.0605 5.0606 5.4324 5.4335 5.5303 5.5310 5.9337 5.9349 6.1793 6.1802 7.1743 7.1755 7.2650 7.2653 13.1439 13.1462 13.3155 13.3192 13.8710 13.8735 14.2525 14.2525 14.3246 14.3271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2333-0.0000 ( 13925 PWs) bands (ev): -36.1607 -36.1607 -36.1492 -36.1492 -9.5350 -9.5347 -8.7871 -8.7862 -6.9616 -6.9569 -6.7339 -6.7276 -6.4635 -6.4609 -6.1639 -6.1632 -0.8695 -0.8686 -0.5163 -0.5144 0.6459 0.6501 0.8706 0.8727 1.5490 1.5495 2.0775 2.0800 2.9647 2.9707 3.2988 3.3028 3.5254 3.5266 4.1502 4.1538 4.8485 4.8503 5.1381 5.1417 5.4225 5.4240 5.7322 5.7357 5.9335 5.9362 6.2251 6.2312 6.5358 6.5376 7.0066 7.0092 13.2552 13.2571 13.6316 13.6360 13.7522 13.7546 14.3145 14.3152 14.7405 14.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2333 0.2225 ( 13917 PWs) bands (ev): -36.1596 -36.1596 -36.1503 -36.1503 -9.3679 -9.3678 -8.6373 -8.6367 -7.3825 -7.3794 -6.9974 -6.9929 -6.3452 -6.3431 -6.1570 -6.1565 -0.9088 -0.9070 -0.3112 -0.3083 0.6803 0.6812 1.2158 1.2177 1.6039 1.6072 2.1043 2.1077 2.8561 2.8599 3.3336 3.3357 3.5817 3.5830 4.1351 4.1373 4.6066 4.6079 5.1578 5.1602 5.3108 5.3125 5.6276 5.6295 6.0498 6.0540 6.4132 6.4171 6.6993 6.7015 6.9827 6.9857 12.8536 12.8549 13.5139 13.5166 13.6791 13.6801 14.2209 14.2231 14.4073 14.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2333 0.4450 ( 13899 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -8.8898 -8.8892 -8.2850 -8.2846 -8.0776 -8.0767 -7.5823 -7.5801 -6.2363 -6.2349 -6.1743 -6.1736 -0.7683 -0.7669 -0.3470 -0.3458 0.7275 0.7304 1.2383 1.2414 2.2731 2.2783 2.5832 2.5846 3.0884 3.0910 3.3592 3.3612 3.3802 3.3830 3.8410 3.8440 4.4845 4.4851 4.8066 4.8080 5.1609 5.1638 5.3863 5.3893 6.2576 6.2598 6.5371 6.5378 6.8782 6.8796 7.0962 7.0966 12.7544 12.7565 13.2983 13.3003 13.6340 13.6366 13.8009 13.8027 14.5500 14.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649-0.0000 ( 13913 PWs) bands (ev): -36.1607 -36.1607 -36.1492 -36.1492 -9.3277 -9.3273 -8.9956 -8.9950 -6.8805 -6.8757 -6.7940 -6.7898 -6.6915 -6.6887 -6.0345 -6.0331 -1.0492 -1.0473 -0.0031 0.0006 0.6296 0.6343 0.8913 0.8941 1.6817 1.6830 1.8929 1.8956 2.9702 2.9764 3.1760 3.1788 3.5271 3.5330 4.2697 4.2711 4.5342 4.5447 4.9294 4.9311 5.6845 5.6890 5.8537 5.8604 6.0903 6.0916 6.1585 6.1600 6.4603 6.4651 6.9002 6.9043 13.2082 13.2117 13.4213 13.4257 13.8441 13.8456 14.2705 14.2729 14.8067 14.8127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649 0.2225 ( 13912 PWs) bands (ev): -36.1596 -36.1596 -36.1503 -36.1503 -9.1609 -9.1606 -8.8422 -8.8418 -7.2488 -7.2466 -7.1332 -7.1313 -6.5358 -6.5340 -6.0725 -6.0714 -0.8362 -0.8354 -0.1185 -0.1156 1.0695 1.0697 1.1692 1.1724 1.5140 1.5163 1.7073 1.7106 3.0614 3.0642 3.2532 3.2557 3.5824 3.5865 4.1381 4.1401 4.4136 4.4210 4.9501 4.9511 5.6201 5.6237 5.8629 5.8669 6.1004 6.1061 6.2508 6.2542 6.6094 6.6141 6.8998 6.9044 12.7268 12.7303 13.2389 13.2399 13.5535 13.5563 13.9891 13.9917 14.6798 14.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4649 0.4450 ( 13888 PWs) bands (ev): -36.1567 -36.1567 -36.1532 -36.1532 -8.6851 -8.6846 -8.4123 -8.4119 -7.9677 -7.9664 -7.7686 -7.7669 -6.3651 -6.3643 -6.1943 -6.1937 -0.3775 -0.3766 -0.0200 -0.0177 0.5440 0.5450 0.8291 0.8314 2.4338 2.4349 2.5080 2.5102 3.0388 3.0416 3.4414 3.4453 3.5741 3.5756 3.8460 3.8516 4.1472 4.1489 4.7286 4.7296 5.4652 5.4669 5.6212 5.6230 6.2669 6.2694 6.4553 6.4570 6.6761 6.6779 6.9454 6.9468 12.7341 12.7370 13.0181 13.0189 13.4111 13.4128 13.5654 13.5716 14.3014 14.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6964-0.0000 ( 13918 PWs) bands (ev): -36.1608 -36.1608 -36.1492 -36.1492 -9.6616 -9.6614 -8.3632 -8.3619 -7.1605 -7.1587 -7.0328 -7.0301 -6.4851 -6.4807 -6.0538 -6.0520 -1.2344 -1.2333 0.1984 0.2012 0.8666 0.8743 1.0566 1.0604 1.3818 1.3859 2.2678 2.2694 2.4042 2.4135 2.9749 2.9751 3.8490 3.8491 4.1222 4.1303 4.6324 4.6342 4.7539 4.7673 5.3631 5.3667 6.0573 6.0594 6.3170 6.3210 6.4582 6.4649 6.5928 6.5984 6.6593 6.6652 12.9195 12.9233 13.7460 13.7570 13.7637 13.7686 14.3245 14.3323 14.7657 14.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6964 0.2225 ( 13902 PWs) bands (ev): -36.1597 -36.1597 -36.1503 -36.1503 -9.4861 -9.4861 -8.2354 -8.2346 -7.4221 -7.4201 -7.1930 -7.1909 -6.5487 -6.5458 -6.1366 -6.1351 -0.7388 -0.7388 -0.2560 -0.2532 0.4638 0.4640 1.6361 1.6407 1.8145 1.8218 2.0232 2.0244 2.6990 2.7037 3.0950 3.0951 3.9133 3.9136 4.0076 4.0120 4.5303 4.5374 4.6059 4.6064 5.4963 5.4969 6.1813 6.1833 6.1885 6.1914 6.4113 6.4154 6.4747 6.4751 6.7373 6.7398 12.7545 12.7550 13.1737 13.1750 13.6574 13.6669 14.3471 14.3477 14.4335 14.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6964 0.4450 ( 13906 PWs) bands (ev): -36.1567 -36.1567 -36.1531 -36.1531 -8.9807 -8.9803 -8.2237 -8.2227 -7.8885 -7.8883 -7.4540 -7.4523 -6.5226 -6.5221 -6.3305 -6.3298 -0.4455 -0.4445 -0.1596 -0.1592 0.2692 0.2704 1.2274 1.2278 2.5760 2.5802 2.6609 2.6649 2.8459 2.8460 3.3977 3.3983 3.6799 3.6845 3.8096 3.8173 4.2311 4.2317 4.7362 4.7363 5.7610 5.7613 5.9739 5.9755 5.9954 5.9973 6.0774 6.0779 6.6408 6.6423 6.7868 6.7868 12.9060 12.9082 12.9405 12.9413 13.4742 13.4787 13.7523 13.7541 14.1069 14.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2297 0.0000 ( 13934 PWs) bands (ev): -36.1608 -36.1608 -36.1491 -36.1491 -9.8370 -9.8369 -7.7856 -7.7849 -7.4834 -7.4832 -7.1162 -7.1147 -6.3533 -6.3522 -6.1200 -6.1173 -1.3086 -1.3082 0.2381 0.2400 0.2602 0.2635 1.5988 1.5994 1.6337 1.6373 2.1886 2.1919 2.2614 2.2616 2.6191 2.6225 3.9903 3.9906 4.3335 4.3341 4.6813 4.6830 4.7418 4.7427 5.2358 5.2382 5.8779 5.8795 6.4116 6.4124 6.5978 6.5979 6.6795 6.6804 6.7220 6.7238 13.3658 13.3694 13.5610 13.5655 13.7323 13.7323 14.3557 14.3582 14.4430 14.4443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2297 0.2225 ( 13914 PWs) bands (ev): -36.1597 -36.1597 -36.1502 -36.1502 -9.6596 -9.6596 -7.6914 -7.6906 -7.5735 -7.5729 -7.3885 -7.3878 -6.3956 -6.3945 -6.2219 -6.2199 -0.7972 -0.7971 -0.2149 -0.2137 -0.1478 -0.1450 1.8133 1.8157 2.2507 2.2509 2.3304 2.3327 2.3781 2.3796 2.8935 2.8978 4.0420 4.0425 4.0732 4.0739 4.4839 4.4849 4.6373 4.6385 5.3036 5.3047 6.0014 6.0022 6.2928 6.2936 6.3993 6.4005 6.6425 6.6430 6.8137 6.8154 13.2052 13.2086 13.4151 13.4175 13.7287 13.7301 14.1558 14.1570 14.7004 14.7006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2297 0.4450 ( 13895 PWs) bands (ev): -36.1567 -36.1567 -36.1531 -36.1531 -9.1473 -9.1472 -8.3766 -8.3763 -7.4734 -7.4727 -7.3501 -7.3495 -6.4794 -6.4783 -6.4309 -6.4296 -0.7345 -0.7340 -0.6908 -0.6901 0.5636 0.5656 1.5118 1.5123 2.6093 2.6132 2.7493 2.7532 3.0309 3.0353 3.1033 3.1052 3.4942 3.4945 3.8232 3.8250 4.6125 4.6128 4.7655 4.7667 5.5165 5.5166 5.8016 5.8026 5.9982 6.0008 6.0358 6.0387 6.8299 6.8303 6.8671 6.8684 13.0122 13.0123 13.4133 13.4160 13.5844 13.5846 13.6850 13.6855 14.7268 14.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0018-0.0000 ( 13883 PWs) bands (ev): -36.1608 -36.1608 -36.1492 -36.1492 -9.8017 -9.8016 -8.2103 -8.2087 -7.1269 -7.1246 -6.9807 -6.9778 -6.3832 -6.3793 -6.1228 -6.1198 -1.1801 -1.1792 -0.2016 -0.1983 0.6496 0.6541 0.9933 1.0016 1.5846 1.5885 1.7047 1.7082 2.8824 2.8851 3.0583 3.0667 3.8326 3.8403 4.3455 4.3518 4.6457 4.6501 4.9168 4.9209 5.4932 5.4986 5.8801 5.8849 6.1870 6.1890 6.5433 6.5480 6.6038 6.6076 6.7335 6.7360 12.9763 12.9773 13.5107 13.5158 13.5234 13.5272 14.1380 14.1386 14.5157 14.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0018 0.2225 ( 13910 PWs) bands (ev): -36.1597 -36.1597 -36.1503 -36.1503 -9.6270 -9.6270 -8.0928 -8.0915 -7.5281 -7.5259 -7.0431 -7.0392 -6.4175 -6.4139 -6.1426 -6.1401 -0.8862 -0.8842 -0.4105 -0.4071 0.2608 0.2632 1.4148 1.4185 1.6959 1.7000 2.1790 2.1827 2.9104 2.9125 3.2274 3.2300 3.6743 3.6801 4.2433 4.2473 4.5021 4.5028 4.8786 4.8818 5.5625 5.5644 5.7468 5.7505 6.1436 6.1485 6.4833 6.4843 6.6977 6.7013 6.8410 6.8440 12.9066 12.9079 13.3355 13.3383 13.6359 13.6399 14.2125 14.2147 14.5393 14.5429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0018 0.4450 ( 13881 PWs) bands (ev): -36.1567 -36.1567 -36.1531 -36.1531 -9.1237 -9.1233 -8.3725 -8.3715 -7.7290 -7.7279 -7.3178 -7.3151 -6.3824 -6.3797 -6.2477 -6.2457 -0.8851 -0.8828 -0.6058 -0.6035 0.6789 0.6827 1.3397 1.3427 2.2649 2.2698 2.7625 2.7663 2.9848 2.9878 3.3317 3.3358 3.4343 3.4391 3.8442 3.8477 4.5632 4.5639 4.9071 4.9089 5.4847 5.4873 5.5309 5.5334 6.0106 6.0137 6.2424 6.2445 6.9679 6.9698 7.0642 7.0651 12.9307 12.9326 13.1857 13.1884 13.6714 13.6745 13.9235 13.9260 14.3352 14.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6358 ev ! total energy = -199.16779119 Ry Harris-Foulkes estimate = -199.16779119 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.16702288 Ry hartree contribution = 40.42578411 Ry xc contribution = -68.03797271 Ry ewald contribution = -148.38857971 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiSi2N3.save init_run : 16.94s CPU 35.14s WALL ( 1 calls) electrons : 285.20s CPU 292.48s WALL ( 1 calls) Called by init_run: wfcinit : 12.59s CPU 13.28s WALL ( 1 calls) potinit : 0.51s CPU 3.02s WALL ( 1 calls) Called by electrons: c_bands : 244.13s CPU 248.07s WALL ( 10 calls) sum_band : 35.94s CPU 36.69s WALL ( 10 calls) v_of_rho : 0.30s CPU 2.19s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.28s CPU 1.15s WALL ( 11 calls) newd : 4.42s CPU 4.88s WALL ( 11 calls) mix_rho : 0.59s CPU 1.71s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.18s WALL ( 819 calls) cegterg : 229.52s CPU 233.32s WALL ( 390 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.62s WALL ( 390 calls) addusdens : 1.42s CPU 1.42s WALL ( 10 calls) Called by *egterg: h_psi : 154.31s CPU 155.63s WALL ( 1569 calls) s_psi : 18.33s CPU 18.53s WALL ( 1569 calls) g_psi : 0.33s CPU 0.34s WALL ( 1140 calls) cdiaghg : 32.20s CPU 32.03s WALL ( 1530 calls) cegterg:over : 15.34s CPU 15.06s WALL ( 1140 calls) cegterg:upda : 5.67s CPU 6.20s WALL ( 1140 calls) cegterg:last : 2.70s CPU 2.84s WALL ( 390 calls) Called by h_psi: h_psi:vloc : 116.00s CPU 116.74s WALL ( 1569 calls) h_psi:vnl : 37.97s CPU 38.43s WALL ( 1569 calls) add_vuspsi : 15.61s CPU 16.28s WALL ( 1569 calls) General routines calbec : 29.93s CPU 29.65s WALL ( 1959 calls) fft : 0.71s CPU 2.53s WALL ( 205 calls) fftw : 127.80s CPU 128.02s WALL ( 316052 calls) Parallel routines fft_scatter : 55.36s CPU 55.48s WALL ( 316257 calls) PWSCF : 5m16.11s CPU 6m23.64s WALL This run was terminated on: 5:55:49 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=