Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 167 167 44 16147 16147 2212 Max 168 168 45 16156 16156 2219 Sum 6031 6031 1593 581411 581411 79683 bravais-lattice index = 14 lattice parameter (alat) = 8.7517 a.u. unit-cell volume = 4115.8954 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.751699 celldm(2)= 2.397262 celldm(3)= 2.561366 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.397262 0.000000 ) a(3) = ( 0.000000 0.000000 2.561366 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.417143 -0.000000 ) b(3) = ( 0.000000 0.000000 0.390417 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1301389), wk = 0.0444444 k( 3) = ( 0.0000000 0.1390475 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1390475 0.1301389), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1301389), wk = 0.0888889 k( 7) = ( 0.2000000 0.1390475 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1390475 0.1301389), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1301389), wk = 0.0888889 k( 11) = ( 0.4000000 0.1390475 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1390475 0.1301389), wk = 0.0888889 k( 13) = ( 0.0000000 0.1390475 -0.1301389), wk = 0.0444444 k( 14) = ( -0.2000000 0.1390475 -0.1301389), wk = 0.0888889 k( 15) = ( -0.4000000 0.1390475 -0.1301389), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 581411 G-vectors FFT dimensions: ( 60, 135, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.51 Mb ( 4100, 168) NL pseudopotentials 15.52 Mb ( 2050, 496) Each V/rho on FFT grid 0.62 Mb ( 40500) Each G-vector array 0.12 Mb ( 16156) G-vector shells 0.06 Mb ( 7899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 42.04 Mb ( 4100, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.54 Mb ( 496, 2, 168) Arrays for rho mixing 4.94 Mb ( 40500, 8) Initial potential from superposition of free atoms starting charge 139.91236, renormalised to 140.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 30.0 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 6.5 total cpu time spent up to now is 167.3 secs total energy = -763.45911554 Ry Harris-Foulkes estimate = -763.63106940 Ry estimated scf accuracy < 0.38100334 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 4.9 total cpu time spent up to now is 238.1 secs total energy = -763.45889002 Ry Harris-Foulkes estimate = -763.63322046 Ry estimated scf accuracy < 0.32905770 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 3.4 total cpu time spent up to now is 301.2 secs total energy = -763.52363589 Ry Harris-Foulkes estimate = -763.59400452 Ry estimated scf accuracy < 0.19520042 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 2.4 total cpu time spent up to now is 358.0 secs total energy = -763.55815572 Ry Harris-Foulkes estimate = -763.56548543 Ry estimated scf accuracy < 0.02025034 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 2.5 total cpu time spent up to now is 416.5 secs total energy = -763.56172267 Ry Harris-Foulkes estimate = -763.56239630 Ry estimated scf accuracy < 0.00145609 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 4.5 total cpu time spent up to now is 478.6 secs total energy = -763.56202832 Ry Harris-Foulkes estimate = -763.56211847 Ry estimated scf accuracy < 0.00019600 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 3.0 total cpu time spent up to now is 537.1 secs total energy = -763.56201530 Ry Harris-Foulkes estimate = -763.56218221 Ry estimated scf accuracy < 0.00089978 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.4 total cpu time spent up to now is 592.0 secs total energy = -763.56209252 Ry Harris-Foulkes estimate = -763.56210853 Ry estimated scf accuracy < 0.00005244 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.6 total cpu time spent up to now is 646.7 secs total energy = -763.56209767 Ry Harris-Foulkes estimate = -763.56211020 Ry estimated scf accuracy < 0.00005793 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 698.2 secs total energy = -763.56210396 Ry Harris-Foulkes estimate = -763.56210427 Ry estimated scf accuracy < 0.00000088 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 757.6 secs total energy = -763.56210428 Ry Harris-Foulkes estimate = -763.56210428 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 819.8 secs total energy = -763.56210429 Ry Harris-Foulkes estimate = -763.56210431 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.3 total cpu time spent up to now is 875.8 secs total energy = -763.56210430 Ry Harris-Foulkes estimate = -763.56210430 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 929.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 72619 PWs) bands (ev): -39.7838 -39.7838 -39.7838 -39.7838 -39.7837 -39.7837 -39.7837 -39.7837 -28.9545 -28.9545 -28.9543 -28.9543 -28.9522 -28.9522 -28.9521 -28.9521 -28.6046 -28.6046 -28.6045 -28.6045 -28.5908 -28.5908 -28.5908 -28.5908 -11.7840 -11.7840 -11.7816 -11.7816 -11.7716 -11.7716 -11.7706 -11.7706 -11.5024 -11.5024 -11.4991 -11.4991 -11.4559 -11.4559 -11.4506 -11.4506 -10.6598 -10.6598 -10.6574 -10.6574 -10.6556 -10.6556 -10.6501 -10.6501 -10.6435 -10.6435 -10.6339 -10.6339 -10.6150 -10.6150 -10.6111 -10.6111 -10.4180 -10.4180 -10.4031 -10.4031 -10.3537 -10.3537 -10.3520 -10.3520 -10.3242 -10.3242 -10.3216 -10.3216 -10.2750 -10.2750 -10.2648 -10.2648 -3.7755 -3.7755 -3.5592 -3.5592 -2.6915 -2.6915 -2.6868 -2.6868 -2.6687 -2.6687 -2.5198 -2.5198 -0.6707 -0.6707 -0.6206 -0.6206 -0.4823 -0.4823 -0.3582 -0.3582 0.8582 0.8582 0.9865 0.9865 3.2271 3.2271 3.4728 3.4728 3.5563 3.5563 3.5775 3.5775 4.0867 4.0867 4.3560 4.3560 4.3682 4.3682 4.6815 4.6815 4.7654 4.7654 4.8563 4.8563 4.9583 4.9583 5.0895 5.0895 5.2797 5.2797 5.2903 5.2903 5.3778 5.3778 5.4883 5.4883 5.6215 5.6215 5.9422 5.9422 6.6944 6.6944 6.7029 6.7029 6.8857 6.8857 7.0989 7.0989 7.1682 7.1682 7.1835 7.1835 7.3961 7.3961 7.4216 7.4216 7.5503 7.5503 7.5962 7.5962 7.7698 7.7698 7.9678 7.9678 8.1640 8.1640 8.3340 8.3340 8.5220 8.5220 8.7271 8.7271 8.7755 8.7755 8.8700 8.8701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1301 ( 72658 PWs) bands (ev): -39.7838 -39.7838 -39.7838 -39.7838 -39.7837 -39.7837 -39.7837 -39.7837 -28.9544 -28.9544 -28.9543 -28.9543 -28.9521 -28.9521 -28.9521 -28.9521 -28.6046 -28.6046 -28.6045 -28.6045 -28.5908 -28.5908 -28.5908 -28.5908 -11.7833 -11.7833 -11.7821 -11.7821 -11.7715 -11.7715 -11.7710 -11.7710 -11.5014 -11.5014 -11.4997 -11.4997 -11.4548 -11.4548 -11.4521 -11.4521 -10.6592 -10.6592 -10.6582 -10.6582 -10.6549 -10.6549 -10.6524 -10.6524 -10.6402 -10.6402 -10.6356 -10.6356 -10.6140 -10.6140 -10.6121 -10.6121 -10.4140 -10.4140 -10.4066 -10.4066 -10.3527 -10.3527 -10.3520 -10.3520 -10.3238 -10.3238 -10.3225 -10.3225 -10.2729 -10.2729 -10.2678 -10.2678 -3.7255 -3.7255 -3.6178 -3.6178 -2.6887 -2.6887 -2.6833 -2.6833 -2.6322 -2.6322 -2.5616 -2.5616 -0.6560 -0.6560 -0.6270 -0.6270 -0.4406 -0.4406 -0.3819 -0.3819 0.8771 0.8771 0.9412 0.9412 3.1904 3.1904 3.2724 3.2724 3.6127 3.6127 3.8443 3.8443 4.1219 4.1219 4.1803 4.1803 4.4659 4.4659 4.5489 4.5489 4.8654 4.8654 4.9103 4.9103 5.1172 5.1172 5.1483 5.1483 5.2334 5.2334 5.3240 5.3240 5.3684 5.3684 5.5122 5.5122 5.5597 5.5597 5.6159 5.6159 6.7425 6.7425 6.8458 6.8458 6.8533 6.8533 6.8738 6.8738 6.9420 6.9420 7.1896 7.1896 7.2162 7.2162 7.4743 7.4743 7.7695 7.7695 7.8722 7.8722 8.0095 8.0095 8.1123 8.1123 8.3484 8.3484 8.3693 8.3693 8.4646 8.4646 8.5827 8.5827 8.6988 8.6988 8.8462 8.8462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1390-0.0000 ( 72624 PWs) bands (ev): -39.7838 -39.7838 -39.7838 -39.7838 -39.7837 -39.7837 -39.7837 -39.7837 -28.9544 -28.9544 -28.9543 -28.9543 -28.9522 -28.9522 -28.9521 -28.9521 -28.6046 -28.6046 -28.6045 -28.6045 -28.5908 -28.5908 -28.5908 -28.5908 -11.7843 -11.7843 -11.7831 -11.7831 -11.7704 -11.7704 -11.7699 -11.7699 -11.5016 -11.5016 -11.4999 -11.4999 -11.4546 -11.4546 -11.4519 -11.4519 -10.6617 -10.6617 -10.6603 -10.6603 -10.6543 -10.6543 -10.6528 -10.6528 -10.6398 -10.6398 -10.6361 -10.6361 -10.6113 -10.6113 -10.6092 -10.6092 -10.4145 -10.4145 -10.4070 -10.4070 -10.3536 -10.3536 -10.3527 -10.3527 -10.3235 -10.3235 -10.3222 -10.3222 -10.2726 -10.2726 -10.2675 -10.2675 -3.6589 -3.6589 -3.4890 -3.4890 -3.2038 -3.2038 -3.0792 -3.0792 -2.0073 -2.0073 -1.9868 -1.9868 -1.2596 -1.2596 -1.2183 -1.2183 0.0265 0.0265 0.0615 0.0615 0.7660 0.7660 0.8865 0.8865 3.0392 3.0392 3.1981 3.1981 3.4453 3.4453 3.5838 3.5838 4.2403 4.2403 4.4219 4.4219 4.8604 4.8604 4.8893 4.8893 4.9319 4.9319 4.9702 4.9702 5.0394 5.0394 5.0635 5.0635 5.0940 5.0940 5.2686 5.2686 5.4853 5.4853 5.5997 5.5997 5.6661 5.6661 5.8654 5.8654 6.1206 6.1206 6.2218 6.2218 6.8813 6.8813 6.9132 6.9132 7.0927 7.0927 7.3000 7.3000 7.5322 7.5322 7.6824 7.6824 7.6989 7.6989 7.7498 7.7498 7.8756 7.8756 7.9247 7.9247 8.2032 8.2032 8.3140 8.3140 8.3964 8.3964 8.4221 8.4221 8.8280 8.8280 8.9318 8.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1390 0.1301 ( 72677 PWs) bands (ev): -39.7838 -39.7838 -39.7838 -39.7838 -39.7837 -39.7837 -39.7837 -39.7837 -28.9544 -28.9544 -28.9543 -28.9543 -28.9522 -28.9522 -28.9522 -28.9522 -28.6046 -28.6046 -28.6045 -28.6045 -28.5908 -28.5908 -28.5908 -28.5908 -11.7838 -11.7838 -11.7833 -11.7833 -11.7705 -11.7705 -11.7702 -11.7702 -11.5008 -11.5008 -11.5000 -11.5000 -11.4542 -11.4542 -11.4529 -11.4529 -10.6613 -10.6613 -10.6606 -10.6606 -10.6545 -10.6545 -10.6535 -10.6535 -10.6387 -10.6387 -10.6367 -10.6367 -10.6108 -10.6108 -10.6097 -10.6097 -10.4118 -10.4118 -10.4081 -10.4081 -10.3537 -10.3537 -10.3531 -10.3531 -10.3232 -10.3232 -10.3226 -10.3226 -10.2717 -10.2717 -10.2692 -10.2692 -3.6150 -3.6150 -3.5279 -3.5279 -3.1834 -3.1834 -3.1182 -3.1182 -1.9975 -1.9975 -1.9869 -1.9869 -1.2431 -1.2431 -1.2228 -1.2228 0.0350 0.0350 0.0545 0.0545 0.7905 0.7905 0.8506 0.8506 3.0342 3.0342 3.1213 3.1213 3.4565 3.4565 3.5757 3.5757 4.3993 4.3993 4.4873 4.4873 4.7533 4.7533 4.8811 4.8811 4.9056 4.9056 5.0662 5.0662 5.0796 5.0796 5.1105 5.1105 5.1619 5.1619 5.2909 5.2909 5.3387 5.3387 5.5826 5.5826 5.6197 5.6197 5.6559 5.6559 6.1560 6.1560 6.2058 6.2058 6.9180 6.9180 7.0577 7.0577 7.1644 7.1644 7.2640 7.2640 7.4959 7.4959 7.5538 7.5538 7.7060 7.7060 7.8052 7.8052 7.8591 7.8591 7.9860 7.9860 8.2420 8.2420 8.2815 8.2815 8.3296 8.3296 8.5430 8.5430 8.6400 8.6400 8.7758 8.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 72656 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9538 -28.9538 -28.9537 -28.9537 -28.9515 -28.9515 -28.9515 -28.9515 -28.6038 -28.6038 -28.6037 -28.6037 -28.5901 -28.5901 -28.5901 -28.5901 -11.7877 -11.7877 -11.7858 -11.7858 -11.7766 -11.7766 -11.7758 -11.7758 -11.5059 -11.5059 -11.5037 -11.5037 -11.4636 -11.4636 -11.4598 -11.4598 -10.6703 -10.6703 -10.6655 -10.6655 -10.6620 -10.6620 -10.6579 -10.6579 -10.6448 -10.6448 -10.6395 -10.6395 -10.6172 -10.6172 -10.6136 -10.6136 -10.4169 -10.4169 -10.4072 -10.4072 -10.3703 -10.3703 -10.3659 -10.3659 -10.3353 -10.3353 -10.3341 -10.3341 -10.2775 -10.2775 -10.2679 -10.2679 -3.6471 -3.6471 -3.4728 -3.4728 -2.6506 -2.6506 -2.6359 -2.6359 -2.6275 -2.6275 -2.4926 -2.4926 -0.6022 -0.6022 -0.5536 -0.5536 -0.4559 -0.4559 -0.3559 -0.3559 0.9902 0.9902 1.0991 1.0991 3.4286 3.4286 3.4632 3.4632 3.5289 3.5289 3.7073 3.7073 3.9547 3.9547 3.9966 3.9966 4.1175 4.1175 4.3975 4.3975 4.4204 4.4204 4.4589 4.4589 4.7620 4.7620 4.8756 4.8756 4.9149 4.9149 4.9450 4.9450 5.2813 5.2813 5.5887 5.5887 5.7276 5.7276 5.8282 5.8282 5.9213 5.9213 6.1848 6.1848 6.3424 6.3424 6.4909 6.4909 6.8696 6.8696 6.9273 6.9273 7.3450 7.3450 7.4099 7.4099 7.6900 7.6900 7.7873 7.7873 8.1977 8.1977 8.2750 8.2750 8.2870 8.2870 8.3455 8.3455 8.5518 8.5518 8.8582 8.8582 8.8794 8.8794 9.0104 9.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1301 ( 72638 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9538 -28.9538 -28.9537 -28.9537 -28.9515 -28.9515 -28.9515 -28.9515 -28.6038 -28.6038 -28.6037 -28.6037 -28.5901 -28.5901 -28.5901 -28.5901 -11.7872 -11.7872 -11.7862 -11.7862 -11.7764 -11.7764 -11.7761 -11.7761 -11.5054 -11.5054 -11.5038 -11.5038 -11.4629 -11.4629 -11.4608 -11.4608 -10.6698 -10.6698 -10.6674 -10.6674 -10.6608 -10.6608 -10.6587 -10.6587 -10.6437 -10.6437 -10.6396 -10.6396 -10.6169 -10.6169 -10.6138 -10.6138 -10.4154 -10.4154 -10.4084 -10.4084 -10.3727 -10.3727 -10.3631 -10.3631 -10.3364 -10.3364 -10.3333 -10.3333 -10.2755 -10.2755 -10.2704 -10.2704 -3.6060 -3.6060 -3.5191 -3.5191 -2.6497 -2.6497 -2.6489 -2.6489 -2.5833 -2.5833 -2.5240 -2.5240 -0.5909 -0.5909 -0.5642 -0.5642 -0.4225 -0.4225 -0.3747 -0.3747 1.0059 1.0059 1.0603 1.0603 3.3715 3.3715 3.3862 3.3862 3.6301 3.6301 3.8051 3.8051 3.9157 3.9157 4.0580 4.0580 4.1958 4.1958 4.3758 4.3758 4.4248 4.4248 4.4883 4.4883 4.7150 4.7150 4.7314 4.7314 4.9578 4.9578 5.0141 5.0141 5.3378 5.3378 5.5222 5.5222 5.5590 5.5590 5.6254 5.6254 6.0472 6.0472 6.2374 6.2374 6.2876 6.2876 6.4366 6.4366 6.8197 6.8197 7.0135 7.0135 7.1977 7.1977 7.5172 7.5172 7.8278 7.8278 8.0850 8.0850 8.1621 8.1621 8.1983 8.1983 8.4692 8.4692 8.5699 8.5699 8.7785 8.7785 8.8098 8.8098 9.0446 9.0446 9.2359 9.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1390-0.0000 ( 72623 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9537 -28.9537 -28.9537 -28.9537 -28.9515 -28.9515 -28.9515 -28.9515 -28.6038 -28.6038 -28.6037 -28.6037 -28.5901 -28.5901 -28.5901 -28.5901 -11.7881 -11.7881 -11.7869 -11.7869 -11.7759 -11.7759 -11.7750 -11.7750 -11.5056 -11.5056 -11.5039 -11.5039 -11.4626 -11.4626 -11.4607 -11.4607 -10.6704 -10.6704 -10.6668 -10.6668 -10.6611 -10.6611 -10.6593 -10.6593 -10.6459 -10.6459 -10.6426 -10.6426 -10.6137 -10.6137 -10.6101 -10.6101 -10.4144 -10.4144 -10.4095 -10.4095 -10.3697 -10.3697 -10.3674 -10.3674 -10.3353 -10.3353 -10.3340 -10.3340 -10.2753 -10.2753 -10.2704 -10.2704 -3.5464 -3.5464 -3.4152 -3.4152 -3.1082 -3.1082 -3.0157 -3.0157 -1.9897 -1.9897 -1.9681 -1.9681 -1.2436 -1.2436 -1.2193 -1.2193 0.1328 0.1328 0.1594 0.1594 0.8503 0.8503 0.9483 0.9483 3.2222 3.2222 3.3441 3.3441 3.5729 3.5729 3.6327 3.6327 3.9229 3.9229 4.0855 4.0855 4.2920 4.2920 4.3333 4.3333 4.4628 4.4628 4.6064 4.6064 4.9156 4.9156 5.0795 5.0795 5.1323 5.1323 5.2417 5.2417 5.3772 5.3772 5.4008 5.4008 5.4654 5.4654 5.6969 5.6969 5.7659 5.7659 5.7961 5.7961 6.6340 6.6340 6.6900 6.6900 6.7821 6.7821 6.9370 6.9370 7.1456 7.1456 7.3014 7.3014 7.6657 7.6657 7.7243 7.7243 7.8017 7.8017 7.9600 7.9600 8.2832 8.2832 8.5245 8.5245 8.6903 8.6903 8.9774 8.9774 9.0398 9.0398 9.1654 9.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2879 0.2879 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1390 0.1301 ( 72647 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9537 -28.9537 -28.9537 -28.9537 -28.9515 -28.9515 -28.9515 -28.9515 -28.6038 -28.6038 -28.6038 -28.6038 -28.5901 -28.5901 -28.5901 -28.5901 -11.7877 -11.7877 -11.7871 -11.7871 -11.7757 -11.7757 -11.7753 -11.7753 -11.5050 -11.5050 -11.5040 -11.5040 -11.4624 -11.4624 -11.4613 -11.4613 -10.6699 -10.6699 -10.6681 -10.6681 -10.6607 -10.6607 -10.6597 -10.6597 -10.6451 -10.6451 -10.6428 -10.6428 -10.6128 -10.6128 -10.6107 -10.6107 -10.4135 -10.4135 -10.4099 -10.4099 -10.3711 -10.3711 -10.3663 -10.3663 -10.3354 -10.3354 -10.3338 -10.3338 -10.2744 -10.2744 -10.2718 -10.2718 -3.5116 -3.5116 -3.4445 -3.4445 -3.0931 -3.0931 -3.0450 -3.0450 -1.9813 -1.9813 -1.9703 -1.9703 -1.2338 -1.2338 -1.2217 -1.2217 0.1389 0.1389 0.1532 0.1532 0.8691 0.8691 0.9181 0.9181 3.2141 3.2141 3.3016 3.3016 3.5367 3.5367 3.6763 3.6763 4.0149 4.0149 4.0972 4.0972 4.3423 4.3423 4.4087 4.4087 4.5094 4.5094 4.5764 4.5764 4.8452 4.8452 5.0346 5.0346 5.1522 5.1522 5.2361 5.2361 5.3007 5.3007 5.3649 5.3649 5.4360 5.4360 5.5653 5.5653 5.7493 5.7493 5.8275 5.8275 6.5574 6.5574 6.6294 6.6294 6.7762 6.7762 6.9007 6.9007 7.3624 7.3624 7.3741 7.3741 7.7292 7.7292 7.7923 7.7923 7.8829 7.8829 8.1055 8.1055 8.5001 8.5001 8.5429 8.5429 8.6342 8.6342 8.9186 8.9186 8.9690 8.9690 9.1643 9.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.3606 0.3606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 72656 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9527 -28.9527 -28.9526 -28.9526 -28.9505 -28.9505 -28.9504 -28.9504 -28.6026 -28.6026 -28.6025 -28.6025 -28.5890 -28.5890 -28.5889 -28.5889 -11.7936 -11.7936 -11.7926 -11.7926 -11.7858 -11.7858 -11.7853 -11.7853 -11.5114 -11.5114 -11.5109 -11.5109 -11.4775 -11.4775 -11.4764 -11.4764 -10.6880 -10.6880 -10.6861 -10.6861 -10.6836 -10.6836 -10.6806 -10.6806 -10.6373 -10.6373 -10.6360 -10.6360 -10.6136 -10.6136 -10.6125 -10.6125 -10.4190 -10.4190 -10.4172 -10.4172 -10.4001 -10.4001 -10.3955 -10.3955 -10.3468 -10.3468 -10.3465 -10.3465 -10.2745 -10.2745 -10.2706 -10.2706 -3.4135 -3.4135 -3.3479 -3.3479 -2.5915 -2.5915 -2.5858 -2.5858 -2.5086 -2.5086 -2.4601 -2.4601 -0.4776 -0.4776 -0.4527 -0.4527 -0.4014 -0.4014 -0.3636 -0.3636 1.2431 1.2431 1.2886 1.2886 2.9286 2.9286 3.0163 3.0163 3.7766 3.7766 3.7907 3.7907 3.8469 3.8469 3.8569 3.8569 4.0561 4.0561 4.1003 4.1003 4.2975 4.2975 4.3103 4.3103 4.4768 4.4768 4.4956 4.4956 4.5232 4.5232 4.7408 4.7408 5.2228 5.2228 5.3472 5.3472 5.4103 5.4103 5.4626 5.4626 5.6726 5.6726 5.8251 5.8251 5.8888 5.8888 5.9576 5.9576 6.1142 6.1142 6.1412 6.1412 7.4160 7.4160 7.5937 7.5937 7.7968 7.7968 7.9719 7.9719 8.1187 8.1187 8.1488 8.1488 8.4428 8.4428 8.5226 8.5226 8.6428 8.6428 8.7120 8.7120 8.7758 8.7758 8.9970 8.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1301 ( 72680 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9527 -28.9527 -28.9526 -28.9526 -28.9505 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5.9257 5.9257 5.9368 5.9368 6.2302 6.2302 6.2929 6.2929 7.5430 7.5430 7.5559 7.5559 7.9200 7.9200 8.0515 8.0515 8.0985 8.0985 8.2208 8.2208 8.3790 8.3790 8.5668 8.5668 8.6504 8.6504 8.7561 8.7561 8.9848 8.9848 9.1950 9.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1390-0.0000 ( 72709 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9526 -28.9526 -28.9526 -28.9526 -28.9505 -28.9505 -28.9505 -28.9505 -28.6026 -28.6026 -28.6025 -28.6025 -28.5890 -28.5890 -28.5889 -28.5889 -11.7943 -11.7943 -11.7931 -11.7931 -11.7856 -11.7856 -11.7844 -11.7844 -11.5122 -11.5122 -11.5101 -11.5101 -11.4775 -11.4775 -11.4763 -11.4763 -10.6894 -10.6894 -10.6876 -10.6876 -10.6822 -10.6822 -10.6792 -10.6792 -10.6401 -10.6401 -10.6395 -10.6395 -10.6129 -10.6129 -10.6061 -10.6061 -10.4198 -10.4198 -10.4155 -10.4155 -10.3996 -10.3996 -10.3972 -10.3972 -10.3468 -10.3468 -10.3465 -10.3465 -10.2744 -10.2744 -10.2711 -10.2711 -3.3480 -3.3480 -3.3025 -3.3025 -2.9454 -2.9454 -2.9152 -2.9152 -1.9594 -1.9594 -1.9468 -1.9468 -1.2237 -1.2237 -1.2180 -1.2180 0.3206 0.3206 0.3299 0.3299 1.0326 1.0326 1.0691 1.0691 3.0637 3.0637 3.1469 3.1469 3.3990 3.3990 3.4543 3.4543 3.8223 3.8223 3.9280 3.9280 3.9773 3.9773 4.0527 4.0527 4.4070 4.4070 4.4293 4.4293 4.6449 4.6449 4.6918 4.6918 4.9141 4.9141 5.0754 5.0754 5.2331 5.2331 5.2655 5.2655 5.2811 5.2811 5.3783 5.3783 5.6148 5.6148 5.6280 5.6280 5.7385 5.7385 5.7446 5.7446 6.2029 6.2029 6.2675 6.2675 7.3798 7.3798 7.4000 7.4000 7.5596 7.5596 7.6170 7.6170 8.1186 8.1186 8.1873 8.1873 8.5368 8.5368 8.6310 8.6310 8.8401 8.8401 8.8826 8.8826 9.2495 9.2495 9.2688 9.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1390 0.1301 ( 72682 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9526 -28.9526 -28.9526 -28.9526 -28.9505 -28.9505 -28.9505 -28.9505 -28.6025 -28.6025 -28.6025 -28.6025 -28.5890 -28.5890 -28.5890 -28.5890 -11.7940 -11.7940 -11.7933 -11.7933 -11.7853 -11.7853 -11.7847 -11.7847 -11.5117 -11.5117 -11.5103 -11.5103 -11.4775 -11.4775 -11.4766 -11.4766 -10.6897 -10.6897 -10.6886 -10.6886 -10.6812 -10.6812 -10.6790 -10.6790 -10.6412 -10.6412 -10.6391 -10.6391 -10.6111 -10.6111 -10.6068 -10.6068 -10.4198 -10.4198 -10.4167 -10.4167 -10.4009 -10.4009 -10.3954 -10.3954 -10.3478 -10.3478 -10.3454 -10.3454 -10.2735 -10.2735 -10.2718 -10.2718 -3.3351 -3.3351 -3.3122 -3.3122 -2.9395 -2.9395 -2.9242 -2.9242 -1.9565 -1.9565 -1.9501 -1.9501 -1.2227 -1.2227 -1.2196 -1.2196 0.3205 0.3205 0.3255 0.3255 1.0374 1.0374 1.0558 1.0558 3.1202 3.1202 3.1972 3.1972 3.4504 3.4504 3.5429 3.5429 3.6913 3.6913 3.7351 3.7351 4.1187 4.1187 4.1904 4.1904 4.4146 4.4146 4.4439 4.4439 4.5298 4.5298 4.5514 4.5514 4.9249 4.9249 4.9914 4.9914 5.1395 5.1395 5.1891 5.1891 5.2816 5.2816 5.3617 5.3617 5.5947 5.5947 5.6908 5.6908 5.7783 5.7783 5.8172 5.8172 6.1886 6.1886 6.2573 6.2573 7.5555 7.5555 7.6158 7.6158 7.7225 7.7225 7.7627 7.7627 7.9820 7.9820 8.3146 8.3146 8.3919 8.3919 8.5621 8.5621 8.7180 8.7180 8.7901 8.7901 9.0933 9.0933 9.4158 9.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1390-0.1301 ( 72677 PWs) bands (ev): -39.7838 -39.7838 -39.7838 -39.7838 -39.7837 -39.7837 -39.7837 -39.7837 -28.9544 -28.9544 -28.9543 -28.9543 -28.9522 -28.9522 -28.9522 -28.9522 -28.6046 -28.6046 -28.6045 -28.6045 -28.5908 -28.5908 -28.5908 -28.5908 -11.7838 -11.7838 -11.7833 -11.7833 -11.7705 -11.7705 -11.7702 -11.7702 -11.5008 -11.5008 -11.5000 -11.5000 -11.4542 -11.4542 -11.4529 -11.4529 -10.6613 -10.6613 -10.6606 -10.6606 -10.6545 -10.6545 -10.6535 -10.6535 -10.6387 -10.6387 -10.6367 -10.6367 -10.6108 -10.6108 -10.6097 -10.6097 -10.4118 -10.4118 -10.4081 -10.4081 -10.3537 -10.3537 -10.3531 -10.3531 -10.3232 -10.3232 -10.3226 -10.3226 -10.2717 -10.2717 -10.2692 -10.2692 -3.6150 -3.6150 -3.5279 -3.5279 -3.1834 -3.1834 -3.1182 -3.1182 -1.9975 -1.9975 -1.9869 -1.9869 -1.2431 -1.2431 -1.2228 -1.2228 0.0350 0.0350 0.0545 0.0545 0.7905 0.7905 0.8506 0.8506 3.0342 3.0342 3.1213 3.1213 3.4565 3.4565 3.5757 3.5757 4.3993 4.3993 4.4873 4.4873 4.7533 4.7533 4.8811 4.8811 4.9056 4.9056 5.0662 5.0662 5.0796 5.0796 5.1105 5.1105 5.1619 5.1619 5.2909 5.2909 5.3387 5.3387 5.5826 5.5826 5.6197 5.6197 5.6559 5.6559 6.1560 6.1560 6.2058 6.2058 6.9180 6.9180 7.0577 7.0577 7.1644 7.1644 7.2640 7.2640 7.4959 7.4959 7.5538 7.5538 7.7060 7.7060 7.8052 7.8052 7.8591 7.8591 7.9860 7.9860 8.2420 8.2420 8.2815 8.2815 8.3296 8.3296 8.5430 8.5430 8.6400 8.6400 8.7759 8.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1390-0.1301 ( 72647 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9537 -28.9537 -28.9537 -28.9537 -28.9515 -28.9515 -28.9515 -28.9515 -28.6038 -28.6038 -28.6038 -28.6038 -28.5901 -28.5901 -28.5901 -28.5901 -11.7877 -11.7877 -11.7871 -11.7871 -11.7757 -11.7757 -11.7753 -11.7753 -11.5050 -11.5050 -11.5040 -11.5040 -11.4624 -11.4624 -11.4613 -11.4613 -10.6699 -10.6699 -10.6681 -10.6681 -10.6607 -10.6607 -10.6597 -10.6597 -10.6451 -10.6451 -10.6428 -10.6428 -10.6128 -10.6128 -10.6107 -10.6107 -10.4135 -10.4135 -10.4099 -10.4099 -10.3711 -10.3711 -10.3663 -10.3663 -10.3354 -10.3354 -10.3338 -10.3338 -10.2744 -10.2744 -10.2718 -10.2718 -3.5116 -3.5116 -3.4445 -3.4445 -3.0931 -3.0931 -3.0450 -3.0450 -1.9813 -1.9813 -1.9703 -1.9703 -1.2338 -1.2338 -1.2217 -1.2217 0.1389 0.1389 0.1532 0.1532 0.8691 0.8691 0.9181 0.9181 3.2141 3.2141 3.3016 3.3016 3.5367 3.5367 3.6763 3.6763 4.0149 4.0149 4.0972 4.0972 4.3423 4.3423 4.4087 4.4087 4.5094 4.5094 4.5764 4.5764 4.8452 4.8452 5.0346 5.0346 5.1522 5.1522 5.2361 5.2361 5.3007 5.3007 5.3649 5.3649 5.4360 5.4360 5.5653 5.5653 5.7493 5.7493 5.8275 5.8275 6.5574 6.5574 6.6294 6.6294 6.7762 6.7762 6.9007 6.9007 7.3624 7.3624 7.3741 7.3741 7.7292 7.7292 7.7923 7.7923 7.8829 7.8829 8.1055 8.1055 8.5001 8.5001 8.5429 8.5429 8.6342 8.6342 8.9186 8.9186 8.9690 8.9690 9.1643 9.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.3607 0.3607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1390-0.1301 ( 72682 PWs) bands (ev): -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -39.7837 -28.9526 -28.9526 -28.9526 -28.9526 -28.9505 -28.9505 -28.9505 -28.9505 -28.6025 -28.6025 -28.6025 -28.6025 -28.5890 -28.5890 -28.5890 -28.5890 -11.7940 -11.7940 -11.7933 -11.7933 -11.7853 -11.7853 -11.7847 -11.7847 -11.5117 -11.5117 -11.5103 -11.5103 -11.4775 -11.4775 -11.4766 -11.4766 -10.6897 -10.6897 -10.6886 -10.6886 -10.6812 -10.6812 -10.6790 -10.6790 -10.6412 -10.6412 -10.6391 -10.6391 -10.6111 -10.6111 -10.6068 -10.6068 -10.4198 -10.4198 -10.4167 -10.4167 -10.4009 -10.4009 -10.3954 -10.3954 -10.3478 -10.3478 -10.3454 -10.3454 -10.2735 -10.2735 -10.2718 -10.2718 -3.3351 -3.3351 -3.3122 -3.3122 -2.9395 -2.9395 -2.9242 -2.9242 -1.9565 -1.9565 -1.9501 -1.9501 -1.2227 -1.2227 -1.2196 -1.2196 0.3205 0.3205 0.3255 0.3255 1.0374 1.0374 1.0558 1.0558 3.1202 3.1202 3.1972 3.1972 3.4504 3.4504 3.5429 3.5429 3.6913 3.6913 3.7351 3.7351 4.1187 4.1187 4.1904 4.1904 4.4146 4.4146 4.4439 4.4439 4.5298 4.5298 4.5514 4.5514 4.9249 4.9249 4.9914 4.9914 5.1395 5.1395 5.1891 5.1891 5.2816 5.2816 5.3617 5.3617 5.5947 5.5947 5.6908 5.6908 5.7783 5.7783 5.8172 5.8172 6.1886 6.1886 6.2573 6.2573 7.5555 7.5555 7.6158 7.6158 7.7225 7.7225 7.7627 7.7627 7.9820 7.9820 8.3146 8.3146 8.3919 8.3919 8.5621 8.5621 8.7180 8.7180 8.7901 8.7901 9.0933 9.0933 9.4158 9.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6216 ev ! total energy = -763.56210430 Ry Harris-Foulkes estimate = -763.56210430 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -162.21863653 Ry hartree contribution = 118.86993649 Ry xc contribution = -241.29866856 Ry ewald contribution = -478.91436925 Ry smearing contrib. (-TS) = -0.00036646 Ry convergence has been achieved in 14 iterations Writing output data file Sr2LiGe3.save init_run : 38.13s CPU 28.09s WALL ( 1 calls) electrons : 1260.24s CPU 899.87s WALL ( 1 calls) Called by init_run: wfcinit : 35.08s CPU 25.78s WALL ( 1 calls) potinit : 0.45s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 931.04s CPU 727.24s WALL ( 15 calls) sum_band : 313.51s CPU 162.53s WALL ( 15 calls) v_of_rho : 0.98s CPU 0.53s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 0.90s CPU 0.49s WALL ( 15 calls) newd : 13.90s CPU 8.91s WALL ( 15 calls) mix_rho : 1.22s CPU 0.63s WALL ( 15 calls) Called by c_bands: init_us_2 : 10.75s CPU 5.64s WALL ( 465 calls) cegterg : 831.83s CPU 675.44s WALL ( 225 calls) Called by sum_band: sum_band:bec : 9.08s CPU 4.65s WALL ( 225 calls) addusdens : 11.89s CPU 7.97s WALL ( 15 calls) Called by *egterg: h_psi : 603.11s CPU 441.54s WALL ( 994 calls) s_psi : 58.84s CPU 58.54s WALL ( 994 calls) g_psi : 2.29s CPU 2.29s WALL ( 754 calls) cdiaghg : 42.31s CPU 42.98s WALL ( 964 calls) cegterg:over : 48.46s CPU 48.25s WALL ( 754 calls) cegterg:upda : 47.72s CPU 50.77s WALL ( 754 calls) cegterg:last : 17.99s CPU 17.99s WALL ( 225 calls) cdiaghg:chol : 2.53s CPU 2.73s WALL ( 964 calls) cdiaghg:inve : 2.01s CPU 2.10s WALL ( 964 calls) cdiaghg:para : 3.74s CPU 3.74s WALL ( 1928 calls) Called by h_psi: h_psi:vloc : 476.22s CPU 316.04s WALL ( 994 calls) h_psi:vnl : 120.03s CPU 119.94s WALL ( 994 calls) add_vuspsi : 57.80s CPU 57.85s WALL ( 994 calls) General routines calbec : 135.03s CPU 99.16s WALL ( 1219 calls) fft : 2.86s CPU 1.49s WALL ( 287 calls) fftw : 617.66s CPU 376.65s WALL ( 462180 calls) Parallel routines fft_scatter : 126.48s CPU 101.47s WALL ( 462467 calls) PWSCF : 22m 2.74s CPU 16m33.41s WALL This run was terminated on: 0:51:19 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=