Program PWSCF v.5.1.1 starts on 28Jun2015 at 22:45:27 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 63 36 10 1949 838 134 Max 64 37 11 1952 855 139 Sum 3041 1733 515 93623 40531 6553 bravais-lattice index = 14 lattice parameter (alat) = 12.3184 a.u. unit-cell volume = 964.3071 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 12.318439 celldm(2)= 1.000000 celldm(3)= 0.660828 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.624961 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.624961 0.780656 0.000000 ) a(3) = ( 0.000000 0.000000 0.660828 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.800559 -0.000000 ) b(2) = ( 0.000000 1.280974 -0.000000 ) b(3) = ( 0.000000 0.000000 1.513252 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cl 7.00 35.45300 Cl( 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 ) ( 0.3304141 ) 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2522087), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5044175), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7566262), wk = 0.0066667 k( 5) = ( 0.0000000 0.2561948 -0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2561948 0.2522087), wk = 0.0266667 k( 7) = ( 0.0000000 0.2561948 0.5044175), wk = 0.0266667 k( 8) = ( 0.0000000 0.2561948 -0.7566262), wk = 0.0133333 k( 9) = ( 0.0000000 0.5123896 -0.0000000), wk = 0.0133333 k( 10) = ( 0.0000000 0.5123896 0.2522087), wk = 0.0266667 k( 11) = ( 0.0000000 0.5123896 0.5044175), wk = 0.0266667 k( 12) = ( 0.0000000 0.5123896 -0.7566262), wk = 0.0133333 k( 13) = ( 0.2000000 0.1601117 -0.0000000), wk = 0.0133333 k( 14) = ( 0.2000000 0.1601117 0.2522087), wk = 0.0266667 k( 15) = ( 0.2000000 0.1601117 0.5044175), wk = 0.0266667 k( 16) = ( 0.2000000 0.1601117 -0.7566262), wk = 0.0133333 k( 17) = ( 0.2000000 0.4163065 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.4163065 0.2522087), wk = 0.0266667 k( 19) = ( 0.2000000 0.4163065 0.5044175), wk = 0.0266667 k( 20) = ( 0.2000000 0.4163065 -0.7566262), wk = 0.0133333 k( 21) = ( 0.2000000 0.6725013 -0.0000000), wk = 0.0133333 k( 22) = ( 0.2000000 0.6725013 0.2522087), wk = 0.0266667 k( 23) = ( 0.2000000 0.6725013 0.5044175), wk = 0.0266667 k( 24) = ( 0.2000000 0.6725013 -0.7566262), wk = 0.0133333 k( 25) = ( 0.2000000 -0.3522778 0.0000000), wk = 0.0133333 k( 26) = ( 0.2000000 -0.3522778 0.2522087), wk = 0.0266667 k( 27) = ( 0.2000000 -0.3522778 0.5044175), wk = 0.0266667 k( 28) = ( 0.2000000 -0.3522778 -0.7566262), wk = 0.0133333 k( 29) = ( 0.2000000 -0.0960831 -0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 -0.0960831 0.2522087), wk = 0.0266667 k( 31) = ( 0.2000000 -0.0960831 0.5044175), wk = 0.0266667 k( 32) = ( 0.2000000 -0.0960831 -0.7566262), wk = 0.0133333 k( 33) = ( 0.4000000 0.3202235 -0.0000000), wk = 0.0133333 k( 34) = ( 0.4000000 0.3202235 0.2522087), wk = 0.0266667 k( 35) = ( 0.4000000 0.3202235 0.5044175), wk = 0.0266667 k( 36) = ( 0.4000000 0.3202235 -0.7566262), wk = 0.0133333 k( 37) = ( 0.4000000 0.5764182 -0.0000000), wk = 0.0133333 k( 38) = ( 0.4000000 0.5764182 0.2522087), wk = 0.0266667 k( 39) = ( 0.4000000 0.5764182 0.5044175), wk = 0.0266667 k( 40) = ( 0.4000000 0.5764182 -0.7566262), wk = 0.0133333 k( 41) = ( 0.4000000 0.8326130 -0.0000000), wk = 0.0133333 k( 42) = ( 0.4000000 0.8326130 0.2522087), wk = 0.0266667 k( 43) = ( 0.4000000 0.8326130 0.5044175), wk = 0.0266667 k( 44) = ( 0.4000000 0.8326130 -0.7566262), wk = 0.0133333 k( 45) = ( 0.4000000 -0.1921661 0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 -0.1921661 0.2522087), wk = 0.0266667 k( 47) = ( 0.4000000 -0.1921661 0.5044175), wk = 0.0266667 k( 48) = ( 0.4000000 -0.1921661 -0.7566262), wk = 0.0133333 k( 49) = ( 0.4000000 0.0640287 -0.0000000), wk = 0.0133333 k( 50) = ( 0.4000000 0.0640287 0.2522087), wk = 0.0266667 k( 51) = ( 0.4000000 0.0640287 0.5044175), wk = 0.0266667 k( 52) = ( 0.4000000 0.0640287 -0.7566262), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0266667 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0266667 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 13) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0133333 k( 14) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0266667 k( 15) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 16) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0266667 k( 19) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 22) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0266667 k( 23) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 25) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 26) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0266667 k( 27) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 29) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0266667 k( 31) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0133333 k( 34) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0266667 k( 35) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 37) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0133333 k( 38) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0266667 k( 39) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 40) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 41) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0266667 k( 43) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 44) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0266667 k( 47) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 48) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 49) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 50) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0266667 k( 51) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 52) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 Dense grid: 93623 G-vectors FFT dimensions: ( 72, 72, 48) Smooth grid: 40531 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 224, 52) NL pseudopotentials 0.26 Mb ( 112, 152) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1951) G-vector shells 0.01 Mb ( 997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 224, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.24 Mb ( 152, 2, 52) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 43.99994, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 48.1 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 65.2 secs total energy = -191.49053251 Ry Harris-Foulkes estimate = -191.69191284 Ry estimated scf accuracy < 0.57164447 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 1.1 total cpu time spent up to now is 77.0 secs total energy = -191.49766445 Ry Harris-Foulkes estimate = -191.54270764 Ry estimated scf accuracy < 0.13311854 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 4.6 total cpu time spent up to now is 92.5 secs total energy = -191.49904954 Ry Harris-Foulkes estimate = -191.51190910 Ry estimated scf accuracy < 0.04125067 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 2.3 total cpu time spent up to now is 104.5 secs total energy = -191.49968468 Ry Harris-Foulkes estimate = -191.50271119 Ry estimated scf accuracy < 0.00955044 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.1 total cpu time spent up to now is 118.1 secs total energy = -191.50021931 Ry Harris-Foulkes estimate = -191.50082741 Ry estimated scf accuracy < 0.00152314 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 5.1 total cpu time spent up to now is 137.0 secs total energy = -191.50047665 Ry Harris-Foulkes estimate = -191.50060614 Ry estimated scf accuracy < 0.00038584 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.77E-07, avg # of iterations = 2.2 total cpu time spent up to now is 149.7 secs total energy = -191.50053219 Ry Harris-Foulkes estimate = -191.50053305 Ry estimated scf accuracy < 0.00001193 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 3.7 total cpu time spent up to now is 167.5 secs total energy = -191.50053465 Ry Harris-Foulkes estimate = -191.50053731 Ry estimated scf accuracy < 0.00000864 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.9 total cpu time spent up to now is 181.5 secs total energy = -191.50053658 Ry Harris-Foulkes estimate = -191.50053668 Ry estimated scf accuracy < 0.00000131 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 194.1 secs total energy = -191.50053700 Ry Harris-Foulkes estimate = -191.50053683 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 2.9 total cpu time spent up to now is 209.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5061 PWs) bands (ev): -22.4956 -22.4956 -22.4180 -22.4180 -18.4759 -18.4759 -18.4513 -18.4513 -14.1015 -14.1015 -13.9413 -13.9413 -7.1631 -7.1631 -6.7521 -6.7521 -6.4540 -6.4540 -6.2506 -6.2506 -6.0363 -6.0363 -5.8296 -5.8296 -4.5266 -4.5266 -3.8922 -3.8922 -2.3659 -2.3659 -2.2989 -2.2989 -2.0065 -2.0065 -1.6858 -1.6858 -0.8299 -0.8299 -0.7414 -0.7414 0.9072 0.9072 0.9081 0.9081 3.4010 3.4010 3.6778 3.6778 5.6288 5.6288 5.6621 5.6621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2522 ( 5075 PWs) bands (ev): -22.4880 -22.4880 -22.4207 -22.4207 -18.4733 -18.4733 -18.4519 -18.4519 -14.0859 -14.0859 -13.9472 -13.9472 -7.1605 -7.1605 -6.8132 -6.8132 -6.4042 -6.4042 -6.2954 -6.2954 -6.1127 -6.1127 -5.8598 -5.8598 -4.5015 -4.5015 -3.9514 -3.9514 -2.3436 -2.3436 -2.3279 -2.3279 -2.0183 -2.0183 -1.7439 -1.7439 -0.7697 -0.7697 -0.6028 -0.6028 0.9018 0.9018 0.9098 0.9098 3.4621 3.4621 3.6796 3.6796 5.6154 5.6154 5.6869 5.6869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5044 ( 5110 PWs) bands (ev): -22.4688 -22.4688 -22.4299 -22.4299 -18.4670 -18.4670 -18.4545 -18.4545 -14.0469 -14.0469 -13.9668 -13.9668 -7.1395 -7.1395 -6.9495 -6.9495 -6.3730 -6.3730 -6.2739 -6.2739 -6.2697 -6.2697 -5.9532 -5.9532 -4.4131 -4.4131 -4.0952 -4.0952 -2.3489 -2.3489 -2.2405 -2.2405 -2.1077 -2.1077 -1.8944 -1.8944 -0.5943 -0.5943 -0.4127 -0.4127 0.8960 0.8960 0.9090 0.9090 3.5844 3.5844 3.6858 3.6858 5.7351 5.7352 5.7522 5.7522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7566 ( 5066 PWs) bands (ev): -22.4469 -22.4469 -22.4469 -22.4469 -18.4598 -18.4598 -18.4598 -18.4598 -14.0020 -14.0020 -14.0020 -14.0020 -7.0727 -7.0727 -7.0727 -7.0727 -6.3803 -6.3803 -6.3803 -6.3803 -6.1026 -6.1026 -6.1026 -6.1026 -4.2656 -4.2656 -4.2656 -4.2656 -2.2586 -2.2586 -2.2586 -2.2586 -2.0781 -2.0781 -2.0781 -2.0781 -0.4198 -0.4198 -0.4198 -0.4198 0.9010 0.9010 0.9010 0.9010 3.6671 3.6671 3.6671 3.6671 5.8435 5.8435 5.8435 5.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2562-0.0000 ( 5087 PWs) bands (ev): -22.4880 -22.4880 -22.4250 -22.4250 -18.4749 -18.4749 -18.4550 -18.4550 -14.1046 -14.1046 -13.9339 -13.9339 -7.1496 -7.1492 -6.7838 -6.7831 -6.4006 -6.3976 -6.2292 -6.2256 -6.0610 -6.0570 -5.8772 -5.8735 -4.5601 -4.5585 -3.8784 -3.8775 -2.3363 -2.3267 -2.3039 -2.2898 -2.0060 -2.0027 -1.7327 -1.7288 -0.8540 -0.8495 -0.6859 -0.6764 0.8412 0.8417 0.9003 0.9038 3.3666 3.3685 3.7426 3.7476 5.5634 5.5678 5.7397 5.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2562 0.2522 ( 5077 PWs) bands (ev): -22.4814 -22.4814 -22.4267 -22.4267 -18.4725 -18.4725 -18.4552 -18.4552 -14.0884 -14.0884 -13.9404 -13.9403 -7.1519 -7.1516 -6.8490 -6.8485 -6.4198 -6.4176 -6.2141 -6.2113 -6.1618 -6.1597 -5.8631 -5.8610 -4.5296 -4.5282 -3.9379 -3.9371 -2.3531 -2.3485 -2.2642 -2.2603 -2.0302 -2.0249 -1.7682 -1.7629 -0.7818 -0.7773 -0.5746 -0.5653 0.8328 0.8340 0.8811 0.8835 3.4346 3.4366 3.7379 3.7424 5.6258 5.6305 5.7734 5.7822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2562 0.5044 ( 5092 PWs) bands (ev): -22.4649 -22.4649 -22.4333 -22.4333 -18.4668 -18.4668 -18.4567 -18.4567 -14.0474 -14.0474 -13.9617 -13.9616 -7.1452 -7.1450 -6.9858 -6.9854 -6.4736 -6.4728 -6.3596 -6.3587 -6.1100 -6.1092 -5.8945 -5.8936 -4.4293 -4.4283 -4.0865 -4.0861 -2.3670 -2.3579 -2.1788 -2.1472 -2.1289 -2.1073 -1.8573 -1.8526 -0.6012 -0.5986 -0.4154 -0.4092 0.8159 0.8188 0.8464 0.8473 3.5750 3.5770 3.7263 3.7294 5.7812 5.7833 5.8275 5.8283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2562-0.7566 ( 5100 PWs) bands (ev): -22.4466 -22.4466 -22.4466 -22.4466 -18.4607 -18.4607 -18.4607 -18.4607 -13.9996 -13.9996 -13.9995 -13.9995 -7.0971 -7.0971 -7.0967 -7.0967 -6.4751 -6.4751 -6.4725 -6.4725 -5.9904 -5.9904 -5.9862 -5.9862 -4.2683 -4.2683 -4.2675 -4.2675 -2.2955 -2.2955 -2.2703 -2.2703 -2.0026 -2.0026 -1.9799 -1.9799 -0.4307 -0.4307 -0.4273 -0.4273 0.8197 0.8197 0.8216 0.8216 3.6823 3.6823 3.6849 3.6849 5.8481 5.8481 5.8550 5.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5124-0.0000 ( 5073 PWs) bands (ev): -22.4689 -22.4689 -22.4431 -22.4431 -18.4710 -18.4710 -18.4634 -18.4634 -14.1091 -14.1090 -13.9225 -13.9225 -7.1225 -7.1222 -6.8357 -6.8352 -6.2792 -6.2706 -6.1842 -6.1748 -6.1025 -6.0937 -6.0020 -5.9929 -4.6104 -4.6095 -3.8561 -3.8555 -2.3649 -2.3632 -2.1634 -2.1581 -2.0021 -1.9944 -1.8516 -1.8436 -0.8699 -0.8678 -0.6093 -0.6041 0.7730 0.7745 0.8570 0.8605 3.3438 3.3443 3.8124 3.8149 5.6066 5.6079 5.7851 5.7867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5124 0.2522 ( 5068 PWs) bands (ev): -22.4647 -22.4647 -22.4424 -22.4424 -18.4692 -18.4692 -18.4626 -18.4626 -14.0919 -14.0919 -13.9297 -13.9297 -7.1341 -7.1336 -6.9039 -6.9035 -6.3878 -6.3851 -6.2922 -6.2890 -6.0421 -6.0391 -5.9159 -5.9128 -4.5703 -4.5691 -3.9160 -3.9153 -2.3814 -2.3716 -2.1360 -2.1217 -2.0100 -1.9998 -1.8590 -1.8481 -0.7962 -0.7920 -0.5219 -0.5153 0.7478 0.7488 0.8170 0.8194 3.4179 3.4202 3.8019 3.8043 5.7104 5.7145 5.8115 5.8155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5124 0.5044 ( 5087 PWs) bands (ev): -22.4551 -22.4551 -22.4422 -22.4422 -18.4653 -18.4653 -18.4614 -18.4614 -14.0479 -14.0479 -13.9536 -13.9536 -7.1544 -7.1538 -7.0424 -7.0421 -6.5162 -6.5152 -6.4719 -6.4708 -5.9383 -5.9371 -5.8609 -5.8596 -4.4503 -4.4490 -4.0718 -4.0709 -2.3828 -2.3644 -2.1773 -2.1472 -1.9672 -1.9595 -1.8557 -1.8472 -0.6159 -0.6117 -0.4070 -0.4006 0.7016 0.7040 0.7386 0.7399 3.5754 3.5787 3.7732 3.7758 5.8385 5.8402 5.9018 5.9074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5124-0.7566 ( 5082 PWs) bands (ev): -22.4461 -22.4461 -22.4461 -22.4461 -18.4621 -18.4621 -18.4621 -18.4621 -13.9956 -13.9956 -13.9956 -13.9956 -7.1382 -7.1382 -7.1378 -7.1378 -6.5576 -6.5576 -6.5555 -6.5555 -5.8740 -5.8740 -5.8690 -5.8690 -4.2694 -4.2694 -4.2681 -4.2681 -2.3038 -2.3038 -2.2777 -2.2777 -1.8923 -1.8923 -1.8712 -1.8712 -0.4450 -0.4450 -0.4401 -0.4401 0.6913 0.6913 0.6932 0.6932 3.7059 3.7059 3.7093 3.7093 5.8833 5.8833 5.8872 5.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1601-0.0000 ( 5087 PWs) bands (ev): -22.4880 -22.4880 -22.4250 -22.4250 -18.4749 -18.4749 -18.4550 -18.4550 -14.1046 -14.1046 -13.9339 -13.9339 -7.1496 -7.1492 -6.7838 -6.7831 -6.4006 -6.3976 -6.2292 -6.2256 -6.0610 -6.0570 -5.8772 -5.8735 -4.5601 -4.5585 -3.8784 -3.8775 -2.3363 -2.3267 -2.3039 -2.2898 -2.0060 -2.0027 -1.7327 -1.7288 -0.8540 -0.8495 -0.6859 -0.6764 0.8412 0.8417 0.9003 0.9038 3.3666 3.3685 3.7426 3.7476 5.5634 5.5678 5.7397 5.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1601 0.2522 ( 5077 PWs) bands (ev): -22.4814 -22.4814 -22.4267 -22.4267 -18.4725 -18.4725 -18.4552 -18.4552 -14.0884 -14.0884 -13.9404 -13.9403 -7.1519 -7.1516 -6.8490 -6.8485 -6.4198 -6.4176 -6.2141 -6.2113 -6.1618 -6.1597 -5.8631 -5.8610 -4.5296 -4.5282 -3.9379 -3.9371 -2.3531 -2.3485 -2.2642 -2.2603 -2.0302 -2.0249 -1.7682 -1.7629 -0.7818 -0.7773 -0.5746 -0.5653 0.8328 0.8340 0.8811 0.8835 3.4346 3.4366 3.7379 3.7424 5.6259 5.6305 5.7734 5.7823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1601 0.5044 ( 5092 PWs) bands (ev): -22.4649 -22.4649 -22.4333 -22.4333 -18.4668 -18.4668 -18.4567 -18.4567 -14.0474 -14.0474 -13.9617 -13.9616 -7.1452 -7.1450 -6.9858 -6.9854 -6.4736 -6.4728 -6.3596 -6.3587 -6.1100 -6.1092 -5.8945 -5.8936 -4.4293 -4.4283 -4.0865 -4.0861 -2.3670 -2.3579 -2.1788 -2.1472 -2.1289 -2.1073 -1.8573 -1.8526 -0.6012 -0.5986 -0.4154 -0.4092 0.8159 0.8188 0.8464 0.8473 3.5750 3.5770 3.7263 3.7294 5.7812 5.7833 5.8275 5.8283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1601-0.7566 ( 5100 PWs) bands (ev): -22.4466 -22.4466 -22.4466 -22.4466 -18.4607 -18.4607 -18.4607 -18.4607 -13.9996 -13.9996 -13.9995 -13.9995 -7.0971 -7.0971 -7.0967 -7.0967 -6.4751 -6.4751 -6.4725 -6.4725 -5.9904 -5.9904 -5.9862 -5.9862 -4.2683 -4.2683 -4.2675 -4.2675 -2.2955 -2.2955 -2.2703 -2.2703 -2.0026 -2.0026 -1.9799 -1.9799 -0.4307 -0.4307 -0.4273 -0.4273 0.8197 0.8197 0.8216 0.8216 3.6823 3.6823 3.6849 3.6849 5.8481 5.8481 5.8550 5.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4163-0.0000 ( 5061 PWs) bands (ev): -22.4717 -22.4717 -22.4405 -22.4405 -18.4769 -18.4769 -18.4561 -18.4561 -14.1090 -14.1089 -13.9259 -13.9259 -7.1250 -7.1247 -6.8183 -6.8181 -6.2499 -6.2420 -6.1881 -6.1802 -6.1230 -6.1145 -6.0172 -6.0092 -4.5993 -4.5967 -3.8659 -3.8647 -2.3289 -2.3262 -2.1925 -2.1840 -2.0931 -2.0867 -1.7949 -1.7852 -0.8491 -0.8351 -0.6596 -0.6359 0.7974 0.8103 0.8887 0.8944 3.5271 3.5293 3.6350 3.6407 5.5974 5.6006 5.7064 5.7086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4163 0.2522 ( 5072 PWs) bands (ev): -22.4671 -22.4671 -22.4402 -22.4402 -18.4742 -18.4742 -18.4563 -18.4563 -14.0919 -14.0918 -13.9330 -13.9329 -7.1356 -7.1353 -6.8849 -6.8847 -6.3706 -6.3684 -6.3220 -6.3191 -6.0236 -6.0210 -5.9360 -5.9329 -4.5582 -4.5559 -3.9229 -3.9221 -2.3555 -2.3547 -2.1443 -2.1406 -2.1017 -2.0951 -1.8081 -1.7976 -0.7744 -0.7628 -0.5587 -0.5384 0.7673 0.7794 0.8531 0.8573 3.5760 3.5777 3.6453 3.6505 5.6992 5.7032 5.7486 5.7503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4163 0.5044 ( 5081 PWs) bands (ev): -22.4565 -22.4565 -22.4409 -22.4409 -18.4679 -18.4679 -18.4575 -18.4575 -14.0483 -14.0483 -13.9561 -13.9561 -7.1507 -7.1504 -7.0247 -7.0245 -6.5133 -6.5126 -6.4981 -6.4973 -5.9234 -5.9227 -5.8713 -5.8700 -4.4375 -4.4358 -4.0702 -4.0701 -2.3792 -2.3791 -2.1945 -2.1900 -2.0107 -2.0096 -1.8256 -1.8192 -0.5953 -0.5904 -0.4179 -0.4052 0.7183 0.7271 0.7790 0.7795 3.6623 3.6628 3.6766 3.6802 5.8089 5.8141 5.8455 5.8531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4163-0.7566 ( 5072 PWs) bands (ev): -22.4462 -22.4462 -22.4462 -22.4462 -18.4615 -18.4615 -18.4615 -18.4615 -13.9971 -13.9971 -13.9970 -13.9970 -7.1265 -7.1265 -7.1261 -7.1261 -6.5717 -6.5717 -6.5696 -6.5696 -5.8708 -5.8708 -5.8658 -5.8658 -4.2599 -4.2599 -4.2585 -4.2585 -2.3303 -2.3303 -2.3019 -2.3019 -1.9001 -1.9001 -1.8753 -1.8753 -0.4345 -0.4345 -0.4286 -0.4286 0.7191 0.7191 0.7236 0.7236 3.6964 3.6964 3.7010 3.7010 5.8424 5.8424 5.8509 5.8509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6725-0.0000 ( 5079 PWs) bands (ev): -22.4627 -22.4627 -22.4490 -22.4490 -18.4750 -18.4750 -18.4614 -18.4614 -14.1131 -14.1131 -13.9131 -13.9130 -7.1074 -7.1071 -6.8689 -6.8685 -6.3206 -6.3114 -6.1772 -6.1673 -6.0905 -6.0807 -5.9802 -5.9700 -4.6115 -4.6093 -3.8374 -3.8362 -2.3601 -2.3580 -2.1531 -2.1487 -1.9655 -1.9598 -1.8655 -1.8546 -0.8808 -0.8673 -0.6137 -0.5955 0.6552 0.6689 0.8678 0.8742 3.4399 3.4498 3.7314 3.7408 5.4923 5.4947 5.8971 5.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6725 0.2522 ( 5066 PWs) bands (ev): -22.4593 -22.4593 -22.4475 -22.4475 -18.4728 -18.4728 -18.4611 -18.4610 -14.0952 -14.0952 -13.9212 -13.9212 -7.1229 -7.1224 -6.9283 -6.9279 -6.4233 -6.4200 -6.2588 -6.2562 -6.0754 -6.0717 -5.8855 -5.8828 -4.5681 -4.5661 -3.8971 -3.8962 -2.3826 -2.3758 -2.1392 -2.1273 -1.9434 -1.9376 -1.8836 -1.8704 -0.7996 -0.7883 -0.5258 -0.5098 0.6435 0.6560 0.8148 0.8196 3.4966 3.5058 3.7430 3.7514 5.6130 5.6160 5.8956 5.8962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6725 0.5044 ( 5077 PWs) bands (ev): -22.4519 -22.4519 -22.4450 -22.4450 -18.4677 -18.4677 -18.4611 -18.4610 -14.0490 -14.0490 -13.9477 -13.9476 -7.1519 -7.1514 -7.0538 -7.0535 -6.5412 -6.5401 -6.4547 -6.4540 -5.9598 -5.9584 -5.8423 -5.8414 -4.4410 -4.4393 -4.0529 -4.0522 -2.3929 -2.3814 -2.1946 -2.1773 -1.8912 -1.8863 -1.8664 -1.8589 -0.6098 -0.6045 -0.4095 -0.3989 0.6276 0.6363 0.7126 0.7137 3.6175 3.6239 3.7575 3.7628 5.8362 5.8422 5.8798 5.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6725-0.7566 ( 5084 PWs) bands (ev): -22.4460 -22.4460 -22.4460 -22.4460 -18.4631 -18.4631 -18.4631 -18.4631 -13.9933 -13.9933 -13.9933 -13.9933 -7.1429 -7.1429 -7.1425 -7.1425 -6.5611 -6.5611 -6.5591 -6.5591 -5.8762 -5.8762 -5.8711 -5.8711 -4.2535 -4.2535 -4.2521 -4.2521 -2.3241 -2.3241 -2.2987 -2.2987 -1.8605 -1.8605 -1.8394 -1.8394 -0.4412 -0.4412 -0.4355 -0.4355 0.6428 0.6428 0.6472 0.6472 3.7201 3.7201 3.7244 3.7244 5.8924 5.8924 5.8998 5.8998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523 0.0000 ( 5088 PWs) bands (ev): -22.4821 -22.4821 -22.4301 -22.4301 -18.4683 -18.4683 -18.4670 -18.4670 -14.1118 -14.1118 -13.9126 -13.9126 -7.1270 -7.1265 -6.8612 -6.8605 -6.4365 -6.4326 -6.2599 -6.2554 -5.9922 -5.9870 -5.8584 -5.8532 -4.5824 -4.5814 -3.8309 -3.8305 -2.3741 -2.3691 -2.1810 -2.1767 -1.9542 -1.9491 -1.7603 -1.7580 -0.9120 -0.9030 -0.6035 -0.5973 0.5966 0.6039 0.8711 0.8757 3.3054 3.3139 3.8259 3.8308 5.4529 5.4548 5.9462 5.9492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523 0.2522 ( 5082 PWs) bands (ev): -22.4762 -22.4762 -22.4311 -22.4311 -18.4671 -18.4671 -18.4661 -18.4661 -14.0942 -14.0942 -13.9210 -13.9209 -7.1352 -7.1348 -6.9170 -6.9165 -6.4489 -6.4459 -6.2374 -6.2339 -6.1147 -6.1126 -5.8401 -5.8379 -4.5486 -4.5475 -3.8953 -3.8949 -2.3861 -2.3802 -2.1501 -2.1435 -1.9864 -1.9790 -1.7828 -1.7798 -0.8235 -0.8169 -0.5191 -0.5139 0.6096 0.6159 0.8338 0.8375 3.3870 3.3947 3.8225 3.8272 5.5570 5.5591 5.9401 5.9431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523 0.5044 ( 5078 PWs) bands (ev): -22.4617 -22.4617 -22.4356 -22.4356 -18.4646 -18.4646 -18.4642 -18.4642 -14.0487 -14.0487 -13.9478 -13.9478 -7.1466 -7.1462 -7.0338 -7.0334 -6.4820 -6.4809 -6.3261 -6.3250 -6.1298 -6.1286 -5.8844 -5.8836 -4.4384 -4.4372 -4.0592 -4.0585 -2.3769 -2.3653 -2.1628 -2.1371 -2.0164 -2.0009 -1.8404 -1.8381 -0.6205 -0.6169 -0.4052 -0.4013 0.6447 0.6484 0.7580 0.7594 3.5639 3.5692 3.8025 3.8053 5.7962 5.7995 5.9214 5.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3523-0.7566 ( 5084 PWs) bands (ev): -22.4462 -22.4462 -22.4462 -22.4462 -18.4633 -18.4633 -18.4633 -18.4633 -13.9935 -13.9935 -13.9935 -13.9935 -7.1226 -7.1226 -7.1221 -7.1221 -6.4590 -6.4590 -6.4565 -6.4565 -5.9977 -5.9977 -5.9933 -5.9933 -4.2608 -4.2608 -4.2598 -4.2598 -2.2898 -2.2898 -2.2704 -2.2704 -1.9330 -1.9330 -1.9169 -1.9169 -0.4411 -0.4411 -0.4379 -0.4379 0.6930 0.6930 0.6947 0.6947 3.7217 3.7217 3.7240 3.7240 5.9340 5.9340 5.9387 5.9387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0961-0.0000 ( 5076 PWs) bands (ev): -22.4920 -22.4920 -22.4210 -22.4210 -18.4714 -18.4714 -18.4599 -18.4599 -14.1068 -14.1067 -13.9253 -13.9253 -7.1525 -7.1519 -6.8081 -6.8071 -6.4752 -6.4752 -6.2723 -6.2723 -5.9824 -5.9821 -5.8175 -5.8175 -4.5497 -4.5483 -3.8574 -3.8566 -2.3541 -2.3483 -2.2655 -2.2627 -1.9784 -1.9777 -1.6825 -1.6822 -0.9002 -0.8941 -0.6543 -0.6532 0.7081 0.7081 0.8988 0.8988 3.2684 3.2723 3.8284 3.8294 5.4795 5.4801 5.8143 5.8145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0961 0.2522 ( 5092 PWs) bands (ev): -22.4848 -22.4848 -22.4232 -22.4232 -18.4697 -18.4697 -18.4596 -18.4596 -14.0902 -14.0902 -13.9326 -13.9326 -7.1533 -7.1529 -6.8647 -6.8638 -6.4237 -6.4237 -6.3095 -6.3094 -6.0664 -6.0660 -5.8506 -5.8506 -4.5239 -4.5226 -3.9210 -3.9205 -2.3706 -2.3660 -2.2405 -2.2380 -2.0006 -1.9992 -1.7328 -1.7327 -0.8125 -0.8082 -0.5561 -0.5559 0.7234 0.7234 0.8826 0.8827 3.3552 3.3587 3.8169 3.8175 5.5442 5.5448 5.8261 5.8262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0961 0.5044 ( 5087 PWs) bands (ev): -22.4669 -22.4669 -22.4313 -22.4313 -18.4657 -18.4657 -18.4598 -18.4598 -14.0479 -14.0479 -13.9563 -13.9563 -7.1437 -7.1437 -6.9885 -6.9879 -6.3710 -6.3708 -6.2860 -6.2858 -6.2393 -6.2388 -5.9514 -5.9514 -4.4300 -4.4289 -4.0794 -4.0794 -2.3556 -2.3525 -2.1652 -2.1607 -2.0994 -2.0943 -1.8635 -1.8630 -0.6146 -0.6121 -0.4128 -0.4120 0.7602 0.7603 0.8457 0.8457 3.5406 3.5431 3.7838 3.7841 5.7365 5.7367 5.8598 5.8598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0961-0.7566 ( 5064 PWs) bands (ev): -22.4466 -22.4466 -22.4466 -22.4466 -18.4618 -18.4618 -18.4618 -18.4618 -13.9973 -13.9973 -13.9973 -13.9973 -7.0946 -7.0946 -7.0943 -7.0943 -6.3613 -6.3613 -6.3610 -6.3610 -6.1096 -6.1096 -6.1096 -6.1096 -4.2689 -4.2689 -4.2683 -4.2683 -2.2530 -2.2530 -2.2513 -2.2513 -2.0222 -2.0222 -2.0221 -2.0221 -0.4359 -0.4359 -0.4343 -0.4343 0.8033 0.8033 0.8033 0.8033 3.6997 3.6997 3.7009 3.7009 5.9234 5.9234 5.9236 5.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3202-0.0000 ( 5073 PWs) bands (ev): -22.4689 -22.4689 -22.4431 -22.4431 -18.4710 -18.4710 -18.4634 -18.4634 -14.1091 -14.1090 -13.9225 -13.9225 -7.1225 -7.1222 -6.8357 -6.8352 -6.2792 -6.2706 -6.1842 -6.1748 -6.1025 -6.0937 -6.0020 -5.9929 -4.6104 -4.6095 -3.8561 -3.8555 -2.3649 -2.3632 -2.1634 -2.1581 -2.0021 -1.9944 -1.8516 -1.8436 -0.8699 -0.8678 -0.6093 -0.6041 0.7730 0.7745 0.8570 0.8605 3.3438 3.3443 3.8124 3.8149 5.6066 5.6079 5.7851 5.7867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3202 0.2522 ( 5068 PWs) bands (ev): -22.4647 -22.4647 -22.4424 -22.4424 -18.4692 -18.4692 -18.4626 -18.4626 -14.0919 -14.0919 -13.9297 -13.9297 -7.1341 -7.1336 -6.9039 -6.9035 -6.3878 -6.3851 -6.2922 -6.2890 -6.0421 -6.0391 -5.9159 -5.9128 -4.5703 -4.5691 -3.9160 -3.9153 -2.3814 -2.3716 -2.1360 -2.1217 -2.0100 -1.9998 -1.8590 -1.8481 -0.7962 -0.7920 -0.5219 -0.5153 0.7478 0.7488 0.8170 0.8194 3.4179 3.4202 3.8019 3.8043 5.7104 5.7145 5.8115 5.8155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3202 0.5044 ( 5087 PWs) bands (ev): -22.4551 -22.4551 -22.4422 -22.4422 -18.4653 -18.4653 -18.4614 -18.4614 -14.0479 -14.0479 -13.9536 -13.9536 -7.1544 -7.1538 -7.0424 -7.0421 -6.5162 -6.5152 -6.4719 -6.4708 -5.9383 -5.9371 -5.8609 -5.8596 -4.4503 -4.4490 -4.0718 -4.0709 -2.3828 -2.3644 -2.1773 -2.1472 -1.9672 -1.9595 -1.8557 -1.8472 -0.6159 -0.6117 -0.4070 -0.4006 0.7016 0.7040 0.7386 0.7399 3.5754 3.5787 3.7732 3.7758 5.8385 5.8402 5.9018 5.9074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3202-0.7566 ( 5082 PWs) bands (ev): -22.4461 -22.4461 -22.4461 -22.4461 -18.4621 -18.4621 -18.4621 -18.4621 -13.9956 -13.9956 -13.9956 -13.9956 -7.1382 -7.1382 -7.1378 -7.1378 -6.5576 -6.5576 -6.5555 -6.5555 -5.8740 -5.8740 -5.8690 -5.8690 -4.2694 -4.2694 -4.2681 -4.2681 -2.3038 -2.3038 -2.2777 -2.2777 -1.8923 -1.8923 -1.8712 -1.8712 -0.4450 -0.4450 -0.4401 -0.4401 0.6913 0.6913 0.6932 0.6932 3.7059 3.7059 3.7093 3.7093 5.8833 5.8833 5.8872 5.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5764-0.0000 ( 5079 PWs) bands (ev): -22.4627 -22.4627 -22.4490 -22.4490 -18.4750 -18.4750 -18.4614 -18.4614 -14.1131 -14.1131 -13.9131 -13.9130 -7.1074 -7.1071 -6.8689 -6.8685 -6.3206 -6.3114 -6.1772 -6.1673 -6.0905 -6.0807 -5.9802 -5.9700 -4.6115 -4.6093 -3.8374 -3.8362 -2.3601 -2.3580 -2.1531 -2.1487 -1.9655 -1.9598 -1.8655 -1.8546 -0.8808 -0.8673 -0.6137 -0.5955 0.6552 0.6689 0.8678 0.8742 3.4399 3.4498 3.7314 3.7408 5.4923 5.4947 5.8971 5.8981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5764 0.2522 ( 5066 PWs) bands (ev): -22.4593 -22.4593 -22.4475 -22.4475 -18.4728 -18.4728 -18.4611 -18.4610 -14.0952 -14.0952 -13.9212 -13.9212 -7.1229 -7.1224 -6.9283 -6.9279 -6.4233 -6.4200 -6.2588 -6.2562 -6.0754 -6.0717 -5.8855 -5.8828 -4.5681 -4.5661 -3.8971 -3.8962 -2.3826 -2.3758 -2.1392 -2.1273 -1.9434 -1.9376 -1.8836 -1.8704 -0.7996 -0.7883 -0.5258 -0.5098 0.6435 0.6560 0.8148 0.8196 3.4966 3.5058 3.7430 3.7514 5.6130 5.6160 5.8956 5.8962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5764 0.5044 ( 5077 PWs) bands (ev): -22.4519 -22.4519 -22.4450 -22.4450 -18.4677 -18.4677 -18.4611 -18.4610 -14.0490 -14.0490 -13.9477 -13.9476 -7.1519 -7.1514 -7.0538 -7.0535 -6.5412 -6.5401 -6.4547 -6.4540 -5.9598 -5.9584 -5.8423 -5.8414 -4.4410 -4.4393 -4.0529 -4.0522 -2.3929 -2.3814 -2.1946 -2.1773 -1.8912 -1.8863 -1.8664 -1.8589 -0.6098 -0.6045 -0.4095 -0.3989 0.6276 0.6363 0.7126 0.7137 3.6175 3.6239 3.7575 3.7628 5.8362 5.8422 5.8798 5.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5764-0.7566 ( 5084 PWs) bands (ev): -22.4460 -22.4460 -22.4460 -22.4460 -18.4631 -18.4631 -18.4631 -18.4631 -13.9933 -13.9933 -13.9933 -13.9933 -7.1429 -7.1429 -7.1425 -7.1425 -6.5611 -6.5611 -6.5591 -6.5591 -5.8762 -5.8762 -5.8711 -5.8711 -4.2535 -4.2535 -4.2521 -4.2521 -2.3241 -2.3241 -2.2987 -2.2987 -1.8605 -1.8605 -1.8394 -1.8394 -0.4412 -0.4412 -0.4355 -0.4355 0.6428 0.6428 0.6472 0.6472 3.7201 3.7201 3.7244 3.7244 5.8924 5.8924 5.8998 5.8998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8326-0.0000 ( 5082 PWs) bands (ev): -22.4779 -22.4779 -22.4339 -22.4339 -18.4765 -18.4765 -18.4621 -18.4621 -14.1176 -14.1175 -13.8982 -13.8981 -7.0956 -7.0953 -6.9224 -6.9221 -6.4587 -6.4541 -6.2722 -6.2671 -5.9672 -5.9610 -5.8472 -5.8410 -4.5865 -4.5848 -3.7978 -3.7969 -2.3645 -2.3642 -2.1433 -2.1370 -1.9249 -1.9132 -1.7784 -1.7768 -0.9312 -0.9184 -0.5836 -0.5683 0.4463 0.4576 0.8527 0.8565 3.4707 3.4740 3.6978 3.6994 5.3633 5.3646 6.0843 6.0867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8326 0.2522 ( 5090 PWs) bands (ev): -22.4724 -22.4724 -22.4343 -22.4343 -18.4743 -18.4743 -18.4621 -18.4621 -14.0989 -14.0989 -13.9079 -13.9079 -7.1105 -7.1102 -6.9660 -6.9658 -6.4702 -6.4669 -6.2460 -6.2422 -6.1038 -6.1016 -5.8261 -5.8239 -4.5469 -4.5453 -3.8627 -3.8621 -2.3849 -2.3837 -2.1275 -2.1179 -1.9489 -1.9349 -1.7915 -1.7898 -0.8329 -0.8228 -0.5041 -0.4909 0.4692 0.4793 0.8064 0.8091 3.5111 3.5141 3.7387 3.7399 5.4911 5.4923 6.0403 6.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8326 0.5044 ( 5078 PWs) bands (ev): -22.4594 -22.4594 -22.4374 -22.4374 -18.4695 -18.4695 -18.4626 -18.4626 -14.0501 -14.0501 -13.9386 -13.9386 -7.1378 -7.1376 -7.0607 -7.0605 -6.4967 -6.4955 -6.3178 -6.3172 -6.1435 -6.1420 -5.8780 -5.8772 -4.4249 -4.4236 -4.0280 -4.0279 -2.3897 -2.3878 -2.1855 -2.1814 -1.9331 -1.9266 -1.8247 -1.8233 -0.6126 -0.6085 -0.3978 -0.3898 0.5305 0.5372 0.7088 0.7089 3.6224 3.6245 3.7867 3.7870 5.7814 5.7837 5.9801 5.9861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8326-0.7566 ( 5066 PWs) bands (ev): -22.4459 -22.4459 -22.4459 -22.4459 -18.4650 -18.4650 -18.4649 -18.4649 -13.9898 -13.9898 -13.9898 -13.9898 -7.1312 -7.1312 -7.1309 -7.1309 -6.4628 -6.4628 -6.4603 -6.4603 -6.0017 -6.0017 -5.9972 -5.9972 -4.2361 -4.2361 -4.2351 -4.2351 -2.3214 -2.3214 -2.3033 -2.3033 -1.8819 -1.8819 -1.8663 -1.8663 -0.4312 -0.4312 -0.4275 -0.4275 0.6122 0.6122 0.6158 0.6158 3.7417 3.7417 3.7446 3.7446 5.9537 5.9537 5.9615 5.9615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1922 0.0000 ( 5102 PWs) bands (ev): -22.4856 -22.4856 -22.4265 -22.4265 -18.4738 -18.4738 -18.4642 -18.4642 -14.1168 -14.1168 -13.8979 -13.8979 -7.1099 -7.1096 -6.9155 -6.9151 -6.5072 -6.5072 -6.2959 -6.2958 -5.9245 -5.9243 -5.8000 -5.8000 -4.5693 -4.5688 -3.7931 -3.7927 -2.3753 -2.3709 -2.0703 -2.0672 -2.0202 -2.0185 -1.6938 -1.6936 -0.9525 -0.9494 -0.5642 -0.5635 0.4120 0.4121 0.8526 0.8526 3.3618 3.3728 3.7707 3.7793 5.3581 5.3593 6.0813 6.0814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1922 0.2522 ( 5101 PWs) bands (ev): -22.4791 -22.4791 -22.4280 -22.4280 -18.4721 -18.4721 -18.4639 -18.4639 -14.0983 -14.0983 -13.9077 -13.9077 -7.1192 -7.1190 -6.9575 -6.9572 -6.4533 -6.4533 -6.3287 -6.3286 -6.0207 -6.0204 -5.8376 -5.8376 -4.5354 -4.5349 -3.8610 -3.8606 -2.3882 -2.3843 -2.0656 -2.0557 -2.0462 -2.0375 -1.7289 -1.7288 -0.8476 -0.8453 -0.4907 -0.4899 0.4466 0.4467 0.8214 0.8214 3.4286 3.4379 3.7926 3.7998 5.4687 5.4696 6.0683 6.0685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1922 0.5044 ( 5078 PWs) bands (ev): -22.4633 -22.4633 -22.4337 -22.4337 -18.4683 -18.4683 -18.4638 -18.4638 -14.0499 -14.0499 -13.9387 -13.9387 -7.1342 -7.1342 -7.0486 -7.0483 -6.3779 -6.3779 -6.3081 -6.3081 -6.2133 -6.2130 -5.9494 -5.9494 -4.4240 -4.4235 -4.0322 -4.0318 -2.3768 -2.3741 -2.1526 -2.1515 -2.0082 -2.0072 -1.8189 -1.8186 -0.6178 -0.6163 -0.3907 -0.3900 0.5343 0.5344 0.7431 0.7431 3.5861 3.5914 3.8117 3.8153 5.7494 5.7498 6.0437 6.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1922-0.7566 ( 5054 PWs) bands (ev): -22.4460 -22.4460 -22.4460 -22.4460 -18.4651 -18.4651 -18.4651 -18.4651 -13.9899 -13.9899 -13.9899 -13.9899 -7.1189 -7.1189 -7.1187 -7.1187 -6.3519 -6.3519 -6.3517 -6.3517 -6.1207 -6.1207 -6.1207 -6.1207 -4.2415 -4.2415 -4.2410 -4.2410 -2.2884 -2.2884 -2.2873 -2.2873 -1.9247 -1.9247 -1.9247 -1.9247 -0.4293 -0.4293 -0.4283 -0.4283 0.6417 0.6417 0.6417 0.6417 3.7426 3.7426 3.7435 3.7435 6.0090 6.0510 6.0514 6.0516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0640-0.0000 ( 5088 PWs) bands (ev): -22.4821 -22.4821 -22.4301 -22.4301 -18.4683 -18.4683 -18.4670 -18.4670 -14.1118 -14.1118 -13.9126 -13.9126 -7.1270 -7.1265 -6.8612 -6.8605 -6.4365 -6.4326 -6.2599 -6.2554 -5.9922 -5.9870 -5.8584 -5.8532 -4.5824 -4.5814 -3.8309 -3.8305 -2.3741 -2.3691 -2.1810 -2.1767 -1.9542 -1.9491 -1.7603 -1.7580 -0.9120 -0.9030 -0.6035 -0.5973 0.5966 0.6039 0.8711 0.8757 3.3054 3.3139 3.8259 3.8308 5.4529 5.4548 5.9462 5.9492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0640 0.2522 ( 5082 PWs) bands (ev): -22.4762 -22.4762 -22.4311 -22.4311 -18.4671 -18.4671 -18.4661 -18.4661 -14.0942 -14.0942 -13.9210 -13.9209 -7.1352 -7.1348 -6.9170 -6.9165 -6.4489 -6.4459 -6.2374 -6.2339 -6.1147 -6.1126 -5.8401 -5.8379 -4.5486 -4.5475 -3.8953 -3.8949 -2.3861 -2.3802 -2.1501 -2.1435 -1.9864 -1.9790 -1.7828 -1.7798 -0.8235 -0.8169 -0.5191 -0.5139 0.6096 0.6159 0.8338 0.8375 3.3870 3.3947 3.8225 3.8272 5.5570 5.5591 5.9401 5.9431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0640 0.5044 ( 5078 PWs) bands (ev): -22.4617 -22.4617 -22.4356 -22.4356 -18.4646 -18.4646 -18.4642 -18.4642 -14.0487 -14.0487 -13.9478 -13.9478 -7.1466 -7.1462 -7.0338 -7.0334 -6.4820 -6.4809 -6.3261 -6.3250 -6.1298 -6.1286 -5.8844 -5.8836 -4.4384 -4.4372 -4.0592 -4.0585 -2.3769 -2.3653 -2.1628 -2.1371 -2.0164 -2.0009 -1.8404 -1.8381 -0.6205 -0.6169 -0.4052 -0.4013 0.6447 0.6484 0.7580 0.7594 3.5639 3.5692 3.8025 3.8053 5.7962 5.7995 5.9214 5.9242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0640-0.7566 ( 5084 PWs) bands (ev): -22.4462 -22.4462 -22.4462 -22.4462 -18.4633 -18.4633 -18.4633 -18.4633 -13.9935 -13.9935 -13.9935 -13.9935 -7.1226 -7.1226 -7.1221 -7.1221 -6.4590 -6.4590 -6.4565 -6.4565 -5.9977 -5.9977 -5.9933 -5.9933 -4.2608 -4.2608 -4.2598 -4.2598 -2.2898 -2.2898 -2.2704 -2.2704 -1.9330 -1.9330 -1.9169 -1.9169 -0.4411 -0.4411 -0.4379 -0.4379 0.6930 0.6930 0.6947 0.6947 3.7217 3.7217 3.7240 3.7240 5.9340 5.9340 5.9387 5.9387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5343 ev ! total energy = -191.50053719 Ry Harris-Foulkes estimate = -191.50053702 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.93849524 Ry hartree contribution = 64.96472726 Ry xc contribution = -55.41287618 Ry ewald contribution = -102.11389303 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file N3Cl.save init_run : 9.03s CPU 21.91s WALL ( 1 calls) electrons : 159.21s CPU 161.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 5.59s WALL ( 1 calls) potinit : 0.46s CPU 1.90s WALL ( 1 calls) Called by electrons: c_bands : 135.96s CPU 136.93s WALL ( 11 calls) sum_band : 20.21s CPU 20.49s WALL ( 11 calls) v_of_rho : 0.35s CPU 0.97s WALL ( 12 calls) v_h : 0.03s CPU 0.04s WALL ( 12 calls) v_xc : 0.31s CPU 0.74s WALL ( 12 calls) newd : 2.59s CPU 2.79s WALL ( 12 calls) mix_rho : 0.30s CPU 1.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.49s WALL ( 1196 calls) cegterg : 130.31s CPU 131.10s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.82s WALL ( 572 calls) addusdens : 0.90s CPU 0.91s WALL ( 11 calls) Called by *egterg: h_psi : 76.98s CPU 78.69s WALL ( 2282 calls) s_psi : 7.41s CPU 7.54s WALL ( 2282 calls) g_psi : 0.12s CPU 0.15s WALL ( 1658 calls) cdiaghg : 27.32s CPU 27.08s WALL ( 2230 calls) cegterg:over : 9.56s CPU 9.12s WALL ( 1658 calls) cegterg:upda : 1.59s CPU 2.11s WALL ( 1658 calls) cegterg:last : 0.83s CPU 1.03s WALL ( 572 calls) Called by h_psi: h_psi:vloc : 60.11s CPU 61.02s WALL ( 2282 calls) h_psi:vnl : 16.74s CPU 17.45s WALL ( 2282 calls) add_vuspsi : 5.44s CPU 6.28s WALL ( 2282 calls) General routines calbec : 15.61s CPU 15.19s WALL ( 2854 calls) fft : 0.67s CPU 3.07s WALL ( 356 calls) ffts : 0.05s CPU 0.04s WALL ( 92 calls) fftw : 68.37s CPU 69.25s WALL ( 367804 calls) interpolate : 0.21s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 42.38s CPU 42.40s WALL ( 368252 calls) PWSCF : 3m 0.89s CPU 4m32.91s WALL This run was terminated on: 22:49:59 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=