Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:13:43 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 86 86 23 4444 4444 633 Max 87 87 24 4451 4451 636 Sum 3129 3129 853 160129 160129 22845 bravais-lattice index = 14 lattice parameter (alat) = 9.3761 a.u. unit-cell volume = 1134.4096 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 9.376064 celldm(2)= 1.086383 celldm(3)= 1.266849 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 1.086383 0.000000 ) a(3) = ( 0.000000 0.000000 1.266849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.920485 -0.000000 ) b(3) = ( 0.000000 0.000000 0.789360 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6334247 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6334247 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1973400), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3946799), wk = 0.0100000 k( 4) = ( 0.0000000 0.1840971 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1840971 0.1973400), wk = 0.0400000 k( 6) = ( 0.0000000 0.1840971 -0.3946799), wk = 0.0200000 k( 7) = ( 0.0000000 0.3681941 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3681941 0.1973400), wk = 0.0400000 k( 9) = ( 0.0000000 0.3681941 -0.3946799), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1973400), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3946799), wk = 0.0200000 k( 13) = ( 0.2000000 0.1840971 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1840971 0.1973400), wk = 0.0800000 k( 15) = ( 0.2000000 0.1840971 -0.3946799), wk = 0.0400000 k( 16) = ( 0.2000000 0.3681941 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3681941 0.1973400), wk = 0.0800000 k( 18) = ( 0.2000000 0.3681941 -0.3946799), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1973400), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3946799), wk = 0.0200000 k( 22) = ( 0.4000000 0.1840971 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1840971 0.1973400), wk = 0.0800000 k( 24) = ( 0.4000000 0.1840971 -0.3946799), wk = 0.0400000 k( 25) = ( 0.4000000 0.3681941 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3681941 0.1973400), wk = 0.0800000 k( 27) = ( 0.4000000 0.3681941 -0.3946799), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 160129 G-vectors FFT dimensions: ( 64, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 1124, 92) NL pseudopotentials 1.92 Mb ( 562, 224) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4449) G-vector shells 0.02 Mb ( 2262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.31 Mb ( 1124, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.63 Mb ( 224, 2, 92) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.97188, renormalised to 76.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 26.2 secs total energy = -388.37749652 Ry Harris-Foulkes estimate = -391.26255352 Ry estimated scf accuracy < 3.88380143 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 3.8 total cpu time spent up to now is 47.4 secs total energy = -389.46061898 Ry Harris-Foulkes estimate = -391.63588770 Ry estimated scf accuracy < 4.60541307 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-03, avg # of iterations = 2.5 total cpu time spent up to now is 61.0 secs total energy = -389.67518182 Ry Harris-Foulkes estimate = -389.92588341 Ry estimated scf accuracy < 0.48329328 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 3.8 total cpu time spent up to now is 82.1 secs total energy = -390.41541663 Ry Harris-Foulkes estimate = -390.56578035 Ry estimated scf accuracy < 0.72587769 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 95.2 secs total energy = -390.31739902 Ry Harris-Foulkes estimate = -390.42558844 Ry estimated scf accuracy < 0.40677980 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 2.3 total cpu time spent up to now is 109.8 secs total energy = -390.35770785 Ry Harris-Foulkes estimate = -390.36065052 Ry estimated scf accuracy < 0.06319391 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 3.9 total cpu time spent up to now is 127.0 secs total energy = -390.36190083 Ry Harris-Foulkes estimate = -390.36875647 Ry estimated scf accuracy < 0.03582538 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 1.3 total cpu time spent up to now is 140.2 secs total energy = -390.35697320 Ry Harris-Foulkes estimate = -390.36272617 Ry estimated scf accuracy < 0.01899510 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 3.6 total cpu time spent up to now is 157.1 secs total energy = -390.36002902 Ry Harris-Foulkes estimate = -390.36025107 Ry estimated scf accuracy < 0.00134204 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 6.3 total cpu time spent up to now is 177.0 secs total energy = -390.36014121 Ry Harris-Foulkes estimate = -390.36025302 Ry estimated scf accuracy < 0.00057619 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 1.7 total cpu time spent up to now is 190.7 secs total energy = -390.36006513 Ry Harris-Foulkes estimate = -390.36016503 Ry estimated scf accuracy < 0.00029813 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 207.5 secs total energy = -390.36012343 Ry Harris-Foulkes estimate = -390.36012770 Ry estimated scf accuracy < 0.00002263 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 222.5 secs total energy = -390.36012000 Ry Harris-Foulkes estimate = -390.36012633 Ry estimated scf accuracy < 0.00001124 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.1 total cpu time spent up to now is 241.2 secs total energy = -390.36012473 Ry Harris-Foulkes estimate = -390.36012620 Ry estimated scf accuracy < 0.00000461 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 254.4 secs total energy = -390.36012461 Ry Harris-Foulkes estimate = -390.36012497 Ry estimated scf accuracy < 0.00000140 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 271.7 secs total energy = -390.36012500 Ry Harris-Foulkes estimate = -390.36012502 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-11, avg # of iterations = 2.9 total cpu time spent up to now is 286.2 secs total energy = -390.36012500 Ry Harris-Foulkes estimate = -390.36012501 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 303.3 secs total energy = -390.36012500 Ry Harris-Foulkes estimate = -390.36012501 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 1.7 total cpu time spent up to now is 316.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20057 PWs) bands (ev): -39.4527 -39.4527 -39.4521 -39.4521 -39.1898 -39.1898 -39.1828 -39.1828 -39.1823 -39.1823 -39.1753 -39.1753 -16.2874 -16.2874 -16.0689 -16.0689 -14.0158 -14.0158 -14.0071 -14.0071 -13.9468 -13.9468 -13.8837 -13.8837 -13.6828 -13.6828 -13.5857 -13.5857 -4.7087 -4.7087 -4.6349 -4.6349 -1.8441 -1.8441 -1.7913 -1.7913 -1.5921 -1.5921 -1.4633 -1.4633 -1.3368 -1.3368 -1.1544 -1.1544 0.7248 0.7248 0.7740 0.7740 0.9905 0.9905 1.0176 1.0176 1.2079 1.2079 1.3359 1.3359 1.4702 1.4702 1.7826 1.7826 2.0376 2.0376 2.0827 2.0827 2.1224 2.1224 2.2587 2.2587 2.2755 2.2755 2.3485 2.3485 2.3617 2.3617 2.5214 2.5214 7.3416 7.3416 9.1291 9.1291 10.9791 10.9791 11.1809 11.1809 11.5256 11.5256 11.8215 11.8215 11.9524 11.9524 11.9765 11.9765 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 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 0.1973 ( 20028 PWs) bands (ev): -39.4526 -39.4526 -39.4522 -39.4522 -39.1888 -39.1888 -39.1839 -39.1839 -39.1813 -39.1813 -39.1763 -39.1763 -16.2583 -16.2582 -16.1042 -16.1041 -14.0164 -14.0156 -13.9840 -13.9800 -13.9558 -13.9550 -13.8974 -13.8952 -13.6686 -13.6664 -13.6002 -13.5983 -4.6678 -4.6677 -4.6177 -4.6174 -1.8907 -1.8495 -1.8305 -1.7788 -1.7589 -1.7285 -1.4071 -1.3781 -1.2447 -1.2299 -1.1867 -1.1594 0.7141 0.7158 0.7796 0.7900 0.9455 0.9500 1.1361 1.1390 1.1867 1.2005 1.2083 1.2084 1.6972 1.6980 1.7588 1.7644 2.0018 2.0059 2.0202 2.0228 2.1042 2.1117 2.1122 2.1155 2.2873 2.2929 2.3229 2.3244 2.3553 2.3586 2.4300 2.4302 7.7038 7.7042 9.0567 9.0574 10.9378 10.9748 11.2144 11.2401 11.4180 11.4430 11.6387 11.6807 12.2127 12.2567 12.5204 12.5650 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 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 0.0000-0.3947 ( 20010 PWs) bands (ev): -39.4524 -39.4524 -39.4524 -39.4524 -39.1863 -39.1863 -39.1863 -39.1863 -39.1788 -39.1788 -39.1788 -39.1788 -16.1843 -16.1843 -16.1842 -16.1842 -13.9937 -13.9937 -13.9934 -13.9934 -13.9310 -13.9310 -13.9281 -13.9281 -13.6340 -13.6340 -13.6310 -13.6310 -4.6126 -4.6126 -4.6123 -4.6123 -1.9404 -1.9404 -1.8867 -1.8867 -1.5915 -1.5915 -1.5542 -1.5542 -1.1600 -1.1600 -1.1376 -1.1376 0.7624 0.7624 0.7628 0.7628 1.0311 1.0311 1.0312 1.0312 1.2671 1.2671 1.2783 1.2783 1.6719 1.6719 1.6758 1.6758 1.9190 1.9190 1.9208 1.9208 2.1715 2.1715 2.1805 2.1805 2.2827 2.2827 2.2829 2.2829 2.3266 2.3266 2.3297 2.3297 8.4743 8.4743 8.4764 8.4764 11.1635 11.1635 11.1685 11.1685 11.5991 11.5991 11.5996 11.5996 12.5261 12.5261 12.5617 12.5617 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 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 0.1841-0.0000 ( 20065 PWs) bands (ev): -39.4526 -39.4526 -39.4521 -39.4521 -39.1899 -39.1899 -39.1828 -39.1828 -39.1823 -39.1823 -39.1753 -39.1753 -16.2686 -16.2685 -16.0767 -16.0767 -14.0521 -14.0503 -13.9979 -13.9973 -13.9432 -13.9428 -13.8919 -13.8919 -13.6758 -13.6747 -13.5893 -13.5887 -4.6954 -4.6954 -4.6256 -4.6254 -1.8449 -1.8193 -1.7929 -1.7659 -1.5748 -1.5347 -1.4834 -1.4759 -1.2702 -1.2328 -1.1187 -1.1159 0.6866 0.6889 0.8247 0.8280 0.8397 0.8417 1.0676 1.0705 1.1477 1.1507 1.4126 1.4178 1.5408 1.5418 1.8304 1.8323 1.8656 1.8698 1.9948 1.9986 2.1102 2.1162 2.2218 2.2241 2.2521 2.2533 2.3276 2.3300 2.3999 2.4076 2.5067 2.5089 7.6468 7.6472 9.0808 9.0813 10.7205 10.7792 11.0204 11.0730 11.3616 11.3632 11.6329 11.7137 11.8218 11.8408 12.2384 12.2831 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 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 0.1841 0.1973 ( 20034 PWs) bands (ev): -39.4526 -39.4526 -39.4522 -39.4522 -39.1888 -39.1888 -39.1838 -39.1838 -39.1813 -39.1813 -39.1764 -39.1764 -16.2426 -16.2425 -16.1071 -16.1070 -14.0526 -14.0513 -14.0011 -13.9994 -13.9401 -13.9375 -13.8920 -13.8905 -13.6627 -13.6600 -13.6019 -13.5999 -4.6546 -4.6545 -4.6060 -4.6058 -1.8587 -1.8237 -1.7933 -1.7710 -1.6855 -1.6675 -1.3583 -1.3401 -1.3023 -1.2637 -1.1361 -1.1312 0.6985 0.7035 0.7682 0.7697 0.8664 0.8718 0.9808 0.9838 1.2294 1.2345 1.4640 1.4713 1.5781 1.5840 1.6921 1.6980 1.8882 1.8926 2.0308 2.0408 2.1107 2.1189 2.1303 2.1395 2.2469 2.2490 2.3168 2.3202 2.3988 2.4053 2.4278 2.4324 7.9560 7.9569 9.0580 9.0593 10.7044 10.7441 11.1102 11.1585 11.5041 11.5573 11.6020 11.6459 12.0228 12.0653 12.2203 12.2528 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 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 0.1841-0.3947 ( 20034 PWs) bands (ev): -39.4523 -39.4523 -39.4523 -39.4523 -39.1863 -39.1863 -39.1863 -39.1863 -39.1788 -39.1788 -39.1788 -39.1788 -16.1771 -16.1771 -16.1770 -16.1770 -14.0323 -14.0323 -14.0320 -14.0320 -13.9099 -13.9099 -13.9065 -13.9065 -13.6317 -13.6317 -13.6285 -13.6285 -4.5991 -4.5991 -4.5989 -4.5989 -1.8828 -1.8828 -1.8269 -1.8269 -1.5533 -1.5533 -1.5056 -1.5056 -1.1877 -1.1877 -1.1719 -1.1719 0.7399 0.7399 0.7451 0.7451 0.9409 0.9409 0.9420 0.9420 1.2835 1.2835 1.2876 1.2876 1.6880 1.6880 1.6960 1.6960 1.9111 1.9111 1.9155 1.9155 2.0982 2.0982 2.1072 2.1072 2.2876 2.2876 2.2973 2.2973 2.3790 2.3790 2.3854 2.3854 8.6086 8.6086 8.6115 8.6115 11.0236 11.0236 11.0449 11.0449 11.6548 11.6548 11.6720 11.6720 12.1406 12.1406 12.1999 12.1999 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 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 0.3682-0.0000 ( 19987 PWs) bands (ev): -39.4525 -39.4525 -39.4521 -39.4521 -39.1900 -39.1900 -39.1827 -39.1827 -39.1823 -39.1823 -39.1754 -39.1754 -16.2315 -16.2314 -16.0958 -16.0958 -14.0949 -14.0941 -13.9807 -13.9804 -13.9491 -13.9487 -13.9083 -13.9082 -13.6616 -13.6609 -13.5967 -13.5964 -4.6625 -4.6624 -4.6238 -4.6236 -1.8218 -1.8048 -1.7815 -1.7678 -1.5244 -1.5186 -1.4435 -1.4374 -1.1217 -1.1048 -1.0477 -1.0469 0.6964 0.6979 0.8030 0.8071 0.8325 0.8335 1.0002 1.0003 1.1321 1.1408 1.3494 1.3564 1.3907 1.3934 1.7610 1.7620 1.8954 1.8979 2.0059 2.0070 2.0992 2.1036 2.1550 2.1560 2.2459 2.2507 2.3357 2.3399 2.3412 2.3440 2.5696 2.5698 8.2901 8.2908 8.8383 8.8390 10.3952 10.4444 10.6581 10.7110 11.1640 11.1657 11.7084 11.7204 11.8393 11.8769 12.0674 12.1122 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 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 0.3682 0.1973 ( 20007 PWs) bands (ev): -39.4524 -39.4524 -39.4522 -39.4522 -39.1889 -39.1889 -39.1838 -39.1838 -39.1813 -39.1813 -39.1764 -39.1764 -16.2124 -16.2123 -16.1164 -16.1164 -14.0962 -14.0954 -14.0286 -14.0282 -13.9168 -13.9142 -13.8946 -13.8940 -13.6517 -13.6492 -13.6061 -13.6046 -4.6257 -4.6255 -4.5963 -4.5962 -1.8157 -1.7936 -1.7626 -1.7590 -1.5400 -1.5325 -1.3972 -1.3908 -1.1960 -1.1696 -1.0823 -1.0782 0.5157 0.5168 0.6891 0.6902 0.8494 0.8531 0.9961 0.9989 1.2583 1.2608 1.4150 1.4160 1.5136 1.5184 1.7810 1.7820 1.8355 1.8384 2.0095 2.0129 2.0779 2.0860 2.1256 2.1266 2.1614 2.1636 2.3273 2.3335 2.4099 2.4118 2.4786 2.4826 8.5151 8.5162 8.9622 8.9625 10.4478 10.4927 10.7254 10.7769 11.3259 11.3857 11.7380 11.7612 11.8968 11.9370 12.1066 12.1514 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 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 0.3682-0.3947 ( 20012 PWs) bands (ev): -39.4523 -39.4523 -39.4523 -39.4523 -39.1864 -39.1864 -39.1864 -39.1864 -39.1788 -39.1788 -39.1788 -39.1788 -16.1652 -16.1652 -16.1651 -16.1651 -14.0778 -14.0778 -14.0776 -14.0776 -13.8917 -13.8917 -13.8886 -13.8886 -13.6283 -13.6283 -13.6255 -13.6255 -4.5779 -4.5779 -4.5777 -4.5777 -1.7956 -1.7956 -1.7591 -1.7591 -1.4609 -1.4609 -1.4217 -1.4217 -1.1955 -1.1955 -1.1946 -1.1946 0.5522 0.5522 0.5543 0.5543 0.8414 0.8414 0.8436 0.8436 1.4694 1.4694 1.4725 1.4725 1.6567 1.6567 1.6634 1.6634 1.9100 1.9100 1.9175 1.9175 2.0184 2.0184 2.0269 2.0269 2.2795 2.2795 2.2900 2.2900 2.4090 2.4090 2.4163 2.4163 8.9087 8.9087 8.9110 8.9110 10.6489 10.6489 10.6787 10.6787 11.7025 11.7025 11.7435 11.7435 11.9679 11.9679 11.9895 11.9895 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 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 ( 20048 PWs) bands (ev): -39.4526 -39.4526 -39.4521 -39.4521 -39.1891 -39.1891 -39.1831 -39.1831 -39.1821 -39.1821 -39.1760 -39.1760 -16.2503 -16.2503 -16.0701 -16.0701 -14.0112 -14.0112 -13.9980 -13.9980 -13.9532 -13.9532 -13.8964 -13.8964 -13.7146 -13.7146 -13.6317 -13.6317 -4.7549 -4.7549 -4.6616 -4.6616 -1.6706 -1.6706 -1.5559 -1.5559 -1.5006 -1.5006 -1.3984 -1.3984 -1.2700 -1.2700 -1.1508 -1.1508 0.6516 0.6516 0.6747 0.6747 0.8474 0.8474 0.8905 0.8905 1.2847 1.2847 1.3793 1.3793 1.5370 1.5370 1.7790 1.7790 1.8978 1.8978 1.9960 1.9960 2.1126 2.1126 2.2838 2.2838 2.3001 2.3001 2.3118 2.3118 2.3337 2.3337 2.5500 2.5500 7.7360 7.7360 8.9701 8.9701 10.8422 10.8422 11.0295 11.0295 11.5528 11.5528 11.6068 11.6068 11.7388 11.7388 11.7751 11.7751 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 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 0.1973 ( 20026 PWs) bands (ev): -39.4525 -39.4525 -39.4521 -39.4521 -39.1881 -39.1881 -39.1832 -39.1832 -39.1820 -39.1820 -39.1771 -39.1771 -16.2259 -16.2259 -16.0987 -16.0986 -14.0106 -14.0097 -13.9851 -13.9814 -13.9590 -13.9585 -13.9108 -13.9087 -13.7002 -13.6981 -13.6421 -13.6402 -4.7120 -4.7118 -4.6467 -4.6466 -1.7191 -1.7094 -1.6762 -1.6279 -1.5468 -1.5378 -1.3205 -1.3102 -1.2270 -1.2083 -1.1624 -1.1172 0.6448 0.6469 0.7192 0.7241 0.8605 0.8628 0.9682 0.9697 1.1311 1.1379 1.3531 1.3563 1.6464 1.6532 1.6732 1.6769 1.8834 1.8938 1.9021 1.9048 2.1404 2.1462 2.2417 2.2466 2.2586 2.2617 2.3414 2.3429 2.3475 2.3527 2.4818 2.4820 8.0351 8.0361 8.9965 8.9981 10.8373 10.8657 11.2184 11.2562 11.3445 11.3686 11.5255 11.5725 11.9625 11.9773 12.2283 12.2444 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 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 = 0.2000-0.0000-0.3947 ( 20042 PWs) bands (ev): -39.4523 -39.4523 -39.4523 -39.4523 -39.1856 -39.1856 -39.1856 -39.1856 -39.1795 -39.1795 -39.1795 -39.1795 -16.1644 -16.1644 -16.1643 -16.1642 -13.9954 -13.9933 -13.9921 -13.9904 -13.9438 -13.9386 -13.9380 -13.9376 -13.6687 -13.6685 -13.6662 -13.6654 -4.6495 -4.6494 -4.6493 -4.6493 -1.7860 -1.7707 -1.7456 -1.7260 -1.4452 -1.4116 -1.4101 -1.4078 -1.1599 -1.1439 -1.1341 -1.1144 0.7165 0.7192 0.7198 0.7210 1.0049 1.0059 1.0083 1.0084 1.1104 1.1128 1.1151 1.1215 1.6234 1.6303 1.6323 1.6357 1.8538 1.8548 1.8580 1.8581 2.2004 2.2056 2.2066 2.2112 2.2861 2.2908 2.2908 2.2955 2.3907 2.3916 2.3976 2.3978 8.6466 8.6475 8.6488 8.6491 11.0791 11.0885 11.1241 11.1274 11.6189 11.6273 11.6450 11.6513 12.0954 12.1036 12.1131 12.1273 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 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 0.1841-0.0000 ( 20034 PWs) bands (ev): -39.4525 -39.4525 -39.4521 -39.4521 -39.1892 -39.1892 -39.1831 -39.1831 -39.1821 -39.1821 -39.1760 -39.1760 -16.2334 -16.2334 -16.0751 -16.0751 -14.0443 -14.0425 -13.9903 -13.9896 -13.9545 -13.9538 -13.9031 -13.9030 -13.7081 -13.7069 -13.6344 -13.6338 -4.7394 -4.7394 -4.6581 -4.6580 -1.6432 -1.6362 -1.5272 -1.5165 -1.4787 -1.4408 -1.4182 -1.4133 -1.2632 -1.2092 -1.1290 -1.1235 0.6189 0.6206 0.7658 0.7674 0.8121 0.8135 0.9473 0.9572 1.1327 1.1415 1.4862 1.4901 1.5474 1.5477 1.6592 1.6624 1.8449 1.8469 1.9760 1.9807 2.0592 2.0626 2.2265 2.2271 2.2608 2.2638 2.3489 2.3493 2.4034 2.4092 2.5130 2.5146 7.9782 7.9795 8.9450 8.9451 10.6537 10.7025 10.8765 10.9192 11.2908 11.2914 11.4607 11.5084 11.7015 11.7461 11.7836 11.7850 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 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 0.1841 0.1973 ( 20021 PWs) bands (ev): -39.4525 -39.4525 -39.4521 -39.4521 -39.1881 -39.1881 -39.1831 -39.1831 -39.1820 -39.1820 -39.1771 -39.1771 -16.2117 -16.2116 -16.0999 -16.0998 -14.0426 -14.0410 -13.9986 -13.9970 -13.9493 -13.9466 -13.9066 -13.9047 -13.6955 -13.6929 -13.6442 -13.6422 -4.6973 -4.6972 -4.6401 -4.6399 -1.6705 -1.6620 -1.6000 -1.5485 -1.5246 -1.5117 -1.3229 -1.3046 -1.2620 -1.2023 -1.1351 -1.1098 0.6200 0.6235 0.6867 0.6908 0.8560 0.8632 0.9329 0.9352 1.1753 1.1799 1.4445 1.4494 1.4751 1.4810 1.6648 1.6686 1.8406 1.8481 1.9056 1.9098 2.1426 2.1475 2.2059 2.2077 2.2649 2.2681 2.3005 2.3036 2.4096 2.4144 2.4708 2.4728 8.2390 8.2398 8.9991 9.0004 10.6814 10.7179 11.0444 11.1017 11.3198 11.3761 11.4633 11.5250 11.7405 11.7962 12.0320 12.0698 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 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 0.1841-0.3947 ( 19998 PWs) bands (ev): -39.4523 -39.4523 -39.4523 -39.4523 -39.1856 -39.1856 -39.1856 -39.1856 -39.1796 -39.1796 -39.1795 -39.1795 -16.1574 -16.1573 -16.1572 -16.1572 -14.0270 -14.0261 -14.0240 -14.0231 -13.9265 -13.9254 -13.9204 -13.9186 -13.6695 -13.6682 -13.6646 -13.6643 -4.6392 -4.6392 -4.6359 -4.6359 -1.7246 -1.7188 -1.6353 -1.6302 -1.4296 -1.4008 -1.3734 -1.3723 -1.2148 -1.1947 -1.1260 -1.1127 0.6632 0.6666 0.6845 0.6874 0.8067 0.8087 0.9658 0.9689 1.2236 1.2248 1.2295 1.2311 1.5495 1.5622 1.6593 1.6611 1.8040 1.8089 1.8634 1.8643 2.1340 2.1381 2.2166 2.2189 2.2937 2.2961 2.2972 2.3024 2.3849 2.3861 2.4452 2.4453 8.7318 8.7324 8.7739 8.7763 10.9468 10.9523 11.0420 11.0444 11.5825 11.5835 11.6291 11.6655 11.6777 11.6809 12.0159 12.0460 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 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 0.3682-0.0000 ( 20014 PWs) bands (ev): -39.4524 -39.4524 -39.4521 -39.4521 -39.1893 -39.1893 -39.1831 -39.1831 -39.1820 -39.1820 -39.1761 -39.1761 -16.2005 -16.2005 -16.0886 -16.0886 -14.0843 -14.0835 -13.9763 -13.9759 -13.9647 -13.9640 -13.9168 -13.9167 -13.6951 -13.6943 -13.6403 -13.6399 -4.7019 -4.7019 -4.6669 -4.6668 -1.5823 -1.5804 -1.5183 -1.5064 -1.4624 -1.4580 -1.3767 -1.3623 -1.1390 -1.1235 -1.0673 -1.0612 0.6889 0.6903 0.7897 0.7916 0.8036 0.8083 0.9400 0.9407 1.1032 1.1105 1.2376 1.2399 1.4457 1.4480 1.6781 1.6799 1.9023 1.9034 1.9205 1.9232 2.0032 2.0042 2.1758 2.1758 2.2800 2.2845 2.3844 2.3883 2.3942 2.3953 2.5163 2.5169 8.4688 8.4703 8.8198 8.8201 10.3528 10.3948 10.5613 10.6030 11.0187 11.0194 11.4817 11.5031 11.5862 11.5907 11.7632 11.7773 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 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 0.3682 0.1973 ( 20011 PWs) bands (ev): -39.4523 -39.4523 -39.4521 -39.4521 -39.1882 -39.1882 -39.1831 -39.1831 -39.1820 -39.1820 -39.1771 -39.1771 -16.1847 -16.1847 -16.1055 -16.1055 -14.0826 -14.0818 -14.0228 -14.0225 -13.9304 -13.9281 -13.9094 -13.9081 -13.6869 -13.6845 -13.6489 -13.6474 -4.6648 -4.6648 -4.6395 -4.6394 -1.5867 -1.5651 -1.5257 -1.4987 -1.4593 -1.4428 -1.3551 -1.3336 -1.1941 -1.1479 -1.0852 -1.0599 0.4973 0.5001 0.6667 0.6674 0.8130 0.8167 0.9227 0.9251 1.2029 1.2050 1.3213 1.3257 1.5405 1.5433 1.6808 1.6820 1.7820 1.7912 1.8619 1.8696 2.1157 2.1212 2.1706 2.1746 2.1915 2.1951 2.3633 2.3663 2.4186 2.4202 2.4925 2.4944 8.6767 8.6774 8.9629 8.9639 10.4458 10.4928 10.6476 10.6949 11.1388 11.1890 11.5161 11.5291 11.6456 11.6833 11.8184 11.8604 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 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 0.3682-0.3947 ( 20020 PWs) bands (ev): -39.4522 -39.4522 -39.4522 -39.4522 -39.1857 -39.1857 -39.1857 -39.1857 -39.1796 -39.1796 -39.1796 -39.1796 -16.1457 -16.1457 -16.1456 -16.1456 -14.0652 -14.0648 -14.0644 -14.0637 -13.9101 -13.9090 -13.9064 -13.9051 -13.6686 -13.6676 -13.6650 -13.6648 -4.6200 -4.6199 -4.6179 -4.6179 -1.6022 -1.5857 -1.4979 -1.4804 -1.4199 -1.4122 -1.3390 -1.3249 -1.1887 -1.1739 -1.1484 -1.1368 0.4904 0.4911 0.5736 0.5762 0.7624 0.7679 0.7681 0.7725 1.3840 1.3872 1.4006 1.4035 1.5738 1.5876 1.6255 1.6295 1.7846 1.7904 1.8023 1.8044 2.0747 2.0767 2.1008 2.1012 2.2945 2.2988 2.3025 2.3052 2.4493 2.4524 2.4629 2.4631 8.9798 8.9799 9.0153 9.0167 10.6372 10.6410 10.6781 10.6902 11.4251 11.4487 11.4747 11.4999 11.7441 11.7762 11.9134 11.9492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.0000-0.0000 ( 20030 PWs) bands (ev): -39.4524 -39.4524 -39.4521 -39.4521 -39.1873 -39.1873 -39.1850 -39.1850 -39.1802 -39.1802 -39.1779 -39.1779 -16.1660 -16.1660 -16.0949 -16.0949 -13.9979 -13.9979 -13.9836 -13.9836 -13.9585 -13.9585 -13.9279 -13.9279 -13.7534 -13.7534 -13.7190 -13.7190 -4.7896 -4.7896 -4.7368 -4.7368 -1.5186 -1.5186 -1.4674 -1.4674 -1.2801 -1.2801 -1.1854 -1.1854 -0.9799 -0.9799 -0.8207 -0.8207 0.5342 0.5342 0.5361 0.5361 0.6826 0.6826 0.7309 0.7309 1.0517 1.0517 1.1284 1.1284 1.6385 1.6385 1.6576 1.6576 1.7409 1.7409 1.8501 1.8501 2.1747 2.1747 2.2377 2.2377 2.3972 2.3972 2.4352 2.4352 2.4472 2.4472 2.5708 2.5708 8.4947 8.4947 8.8207 8.8207 10.5570 10.5570 10.5741 10.5741 11.0982 11.0982 11.2160 11.2160 11.5876 11.5876 11.6176 11.6176 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 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 0.1973 ( 20039 PWs) bands (ev): -39.4523 -39.4523 -39.4522 -39.4522 -39.1863 -39.1863 -39.1840 -39.1840 -39.1812 -39.1812 -39.1789 -39.1789 -16.1558 -16.1558 -16.1055 -16.1055 -13.9973 -13.9971 -13.9856 -13.9852 -13.9633 -13.9620 -13.9416 -13.9408 -13.7400 -13.7390 -13.7163 -13.7153 -4.7526 -4.7526 -4.7152 -4.7152 -1.5565 -1.5554 -1.4826 -1.4719 -1.2909 -1.2901 -1.2470 -1.2358 -0.9282 -0.9273 -0.8037 -0.7785 0.5230 0.5253 0.5532 0.5533 0.7628 0.7660 0.8025 0.8039 0.9723 0.9750 1.0688 1.0688 1.5241 1.5263 1.6042 1.6051 1.7786 1.7805 1.7927 1.7932 2.1663 2.1694 2.2174 2.2197 2.3702 2.3723 2.4587 2.4618 2.4749 2.4757 2.5304 2.5312 8.7226 8.7242 8.9946 8.9970 10.7063 10.7110 10.7337 10.7565 10.9143 10.9384 11.1915 11.1925 11.8370 11.8688 11.9621 11.9731 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 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 = 0.4000-0.0000-0.3947 ( 20074 PWs) bands (ev): -39.4523 -39.4523 -39.4523 -39.4523 -39.1838 -39.1838 -39.1838 -39.1838 -39.1814 -39.1814 -39.1814 -39.1814 -16.1308 -16.1308 -16.1308 -16.1308 -13.9978 -13.9957 -13.9887 -13.9850 -13.9679 -13.9624 -13.9552 -13.9541 -13.7207 -13.7203 -13.7197 -13.7186 -4.7038 -4.7037 -4.7037 -4.7037 -1.5818 -1.5715 -1.5360 -1.5201 -1.3111 -1.2992 -1.2552 -1.2475 -0.8466 -0.8334 -0.8289 -0.8250 0.6324 0.6353 0.6354 0.6354 0.7418 0.7463 0.7467 0.7498 0.9741 0.9755 0.9769 0.9790 1.5292 1.5331 1.5343 1.5376 1.7148 1.7177 1.7199 1.7248 2.1852 2.1864 2.1870 2.1883 2.4066 2.4103 2.4109 2.4142 2.5021 2.5048 2.5107 2.5117 9.0675 9.0703 9.0705 9.0710 10.7984 10.8255 10.8354 10.8409 11.1384 11.1775 11.1852 11.2013 11.8587 11.8595 11.8618 11.8667 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 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 0.1841-0.0000 ( 20009 PWs) bands (ev): -39.4523 -39.4523 -39.4521 -39.4521 -39.1873 -39.1873 -39.1850 -39.1850 -39.1802 -39.1802 -39.1779 -39.1779 -16.1550 -16.1550 -16.0925 -16.0925 -14.0218 -14.0202 -13.9902 -13.9896 -13.9608 -13.9608 -13.9310 -13.9308 -13.7490 -13.7477 -13.7186 -13.7177 -4.7777 -4.7776 -4.7331 -4.7330 -1.4679 -1.4613 -1.3930 -1.3740 -1.3123 -1.3120 -1.1967 -1.1935 -0.9604 -0.9546 -0.8436 -0.8413 0.5612 0.5615 0.6387 0.6394 0.7391 0.7421 0.7828 0.7893 1.0012 1.0024 1.0750 1.0764 1.5943 1.5945 1.6362 1.6376 1.7364 1.7390 1.7689 1.7693 2.1443 2.1443 2.2378 2.2385 2.3470 2.3476 2.4300 2.4304 2.4472 2.4480 2.5417 2.5427 8.6318 8.6328 8.8646 8.8651 10.4043 10.4059 10.6196 10.6293 10.8895 10.8995 11.1839 11.1918 11.2745 11.2778 11.4874 11.4888 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 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 0.1841 0.1973 ( 20042 PWs) bands (ev): -39.4523 -39.4523 -39.4521 -39.4521 -39.1863 -39.1863 -39.1840 -39.1840 -39.1812 -39.1812 -39.1789 -39.1789 -16.1460 -16.1460 -16.1018 -16.1018 -14.0184 -14.0159 -13.9973 -13.9955 -13.9633 -13.9599 -13.9408 -13.9378 -13.7394 -13.7377 -13.7188 -13.7173 -4.7407 -4.7406 -4.7090 -4.7090 -1.5204 -1.5040 -1.4131 -1.3895 -1.2963 -1.2711 -1.2340 -1.2125 -0.9156 -0.9074 -0.8234 -0.7991 0.5048 0.5057 0.5433 0.5485 0.7702 0.7757 0.8276 0.8358 1.0024 1.0058 1.0706 1.0734 1.5079 1.5142 1.5784 1.5822 1.7131 1.7152 1.7684 1.7710 2.1627 2.1662 2.2165 2.2200 2.3531 2.3571 2.4207 2.4225 2.4798 2.4829 2.5050 2.5072 8.8405 8.8422 9.0341 9.0364 10.5311 10.5549 10.7293 10.7508 10.8612 10.8711 11.1313 11.1394 11.4531 11.4881 11.6779 11.7037 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 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 0.1841-0.3947 ( 20056 PWs) bands (ev): -39.4522 -39.4522 -39.4522 -39.4522 -39.1838 -39.1838 -39.1838 -39.1838 -39.1815 -39.1815 -39.1814 -39.1814 -16.1241 -16.1241 -16.1240 -16.1240 -14.0117 -14.0111 -14.0064 -14.0038 -13.9602 -13.9570 -13.9509 -13.9499 -13.7257 -13.7246 -13.7223 -13.7221 -4.6943 -4.6943 -4.6925 -4.6925 -1.5404 -1.5391 -1.4560 -1.4528 -1.2790 -1.2670 -1.2094 -1.2029 -0.8598 -0.8446 -0.8205 -0.8181 0.5400 0.5426 0.5472 0.5488 0.6665 0.6670 0.7426 0.7477 1.0838 1.0856 1.0901 1.0912 1.4732 1.4802 1.5520 1.5540 1.6673 1.6723 1.6845 1.6865 2.1928 2.1986 2.2253 2.2279 2.3621 2.3699 2.4024 2.4029 2.4596 2.4618 2.5170 2.5191 9.1117 9.1123 9.1528 9.1552 10.6771 10.7046 10.7831 10.7984 11.0162 11.0300 11.1123 11.1188 11.6232 11.6457 11.8111 11.8386 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 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 0.3682-0.0000 ( 20035 PWs) bands (ev): -39.4522 -39.4522 -39.4521 -39.4521 -39.1874 -39.1874 -39.1851 -39.1851 -39.1802 -39.1802 -39.1779 -39.1779 -16.1348 -16.1347 -16.0905 -16.0905 -14.0540 -14.0532 -14.0086 -14.0081 -13.9587 -13.9586 -13.9370 -13.9370 -13.7406 -13.7399 -13.7182 -13.7177 -4.7530 -4.7530 -4.7347 -4.7347 -1.3973 -1.3944 -1.3293 -1.3230 -1.2668 -1.2645 -1.2010 -1.1980 -0.8912 -0.8804 -0.8598 -0.8569 0.6818 0.6819 0.7187 0.7205 0.7423 0.7452 0.7620 0.7646 1.0257 1.0278 1.0527 1.0544 1.4827 1.4841 1.5666 1.5685 1.5894 1.5901 1.7698 1.7699 2.1313 2.1318 2.2802 2.2802 2.2983 2.2985 2.4204 2.4207 2.4400 2.4400 2.4738 2.4755 8.8110 8.8116 8.9581 8.9587 10.2187 10.2198 10.6291 10.6324 10.6769 10.6803 10.9387 10.9394 11.1183 11.1241 11.2086 11.2101 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 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 0.3682 0.1973 ( 20019 PWs) bands (ev): -39.4522 -39.4522 -39.4521 -39.4521 -39.1864 -39.1864 -39.1840 -39.1840 -39.1812 -39.1812 -39.1789 -39.1789 -16.1284 -16.1284 -16.0971 -16.0971 -14.0480 -14.0472 -14.0185 -14.0177 -13.9541 -13.9526 -13.9405 -13.9390 -13.7379 -13.7366 -13.7230 -13.7221 -4.7174 -4.7173 -4.7044 -4.7044 -1.4476 -1.4320 -1.3722 -1.3519 -1.2249 -1.2013 -1.1594 -1.1430 -0.8750 -0.8632 -0.8476 -0.8309 0.4956 0.4992 0.5687 0.5720 0.7139 0.7203 0.7397 0.7477 1.1176 1.1208 1.1393 1.1419 1.4530 1.4587 1.4953 1.5022 1.6286 1.6320 1.7232 1.7276 2.1667 2.1701 2.2568 2.2622 2.3228 2.3266 2.3512 2.3559 2.4484 2.4509 2.5030 2.5042 9.0278 9.0296 9.1422 9.1435 10.3537 10.3708 10.6653 10.6826 10.7470 10.7674 10.9153 10.9362 11.2093 11.2478 11.3111 11.3373 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 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 0.3682-0.3947 ( 20018 PWs) bands (ev): -39.4522 -39.4522 -39.4522 -39.4522 -39.1838 -39.1838 -39.1838 -39.1838 -39.1815 -39.1815 -39.1815 -39.1814 -16.1130 -16.1129 -16.1129 -16.1129 -14.0353 -14.0350 -14.0340 -14.0325 -13.9484 -13.9464 -13.9444 -13.9435 -13.7322 -13.7313 -13.7298 -13.7297 -4.6776 -4.6775 -4.6765 -4.6764 -1.4620 -1.4532 -1.4052 -1.4005 -1.1707 -1.1615 -1.1268 -1.1175 -0.8619 -0.8466 -0.8282 -0.8248 0.4546 0.4546 0.5186 0.5215 0.6045 0.6100 0.6123 0.6159 1.1973 1.2001 1.2058 1.2085 1.4251 1.4309 1.5013 1.5026 1.6266 1.6290 1.6476 1.6508 2.2007 2.2069 2.2294 2.2300 2.3242 2.3306 2.3334 2.3352 2.4783 2.4815 2.4994 2.5017 9.2789 9.2792 9.3116 9.3142 10.5737 10.5945 10.6372 10.6441 10.8430 10.8676 10.8929 10.9077 11.4368 11.4417 11.5342 11.5639 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 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 6.0832 ev ! total energy = -390.36012500 Ry Harris-Foulkes estimate = -390.36012500 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.93016423 Ry hartree contribution = 107.70055483 Ry xc contribution = -105.67042335 Ry ewald contribution = -239.46009224 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Li3AsO4.save init_run : 15.99s CPU 8.73s WALL ( 1 calls) electrons : 485.20s CPU 306.68s WALL ( 1 calls) Called by init_run: wfcinit : 15.05s CPU 8.17s WALL ( 1 calls) potinit : 0.34s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 400.94s CPU 262.06s WALL ( 19 calls) sum_band : 81.85s CPU 43.32s WALL ( 19 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 20 calls) v_h : 0.03s CPU 0.01s WALL ( 20 calls) v_xc : 0.36s CPU 0.18s WALL ( 20 calls) newd : 1.46s CPU 0.80s WALL ( 20 calls) mix_rho : 0.44s CPU 0.25s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.83s CPU 1.47s WALL ( 1053 calls) cegterg : 382.78s CPU 252.50s WALL ( 513 calls) Called by sum_band: sum_band:bec : 2.77s CPU 1.39s WALL ( 513 calls) addusdens : 1.11s CPU 0.69s WALL ( 19 calls) Called by *egterg: h_psi : 279.76s CPU 172.72s WALL ( 2020 calls) s_psi : 19.87s CPU 12.97s WALL ( 2020 calls) g_psi : 0.81s CPU 0.50s WALL ( 1480 calls) cdiaghg : 31.26s CPU 28.12s WALL ( 1993 calls) cegterg:over : 13.03s CPU 12.39s WALL ( 1480 calls) cegterg:upda : 19.18s CPU 13.42s WALL ( 1480 calls) cegterg:last : 4.25s CPU 4.23s WALL ( 513 calls) cdiaghg:chol : 1.73s CPU 1.64s WALL ( 1993 calls) cdiaghg:inve : 1.24s CPU 1.17s WALL ( 1993 calls) cdiaghg:para : 1.96s CPU 1.98s WALL ( 3986 calls) Called by h_psi: h_psi:vloc : 234.36s CPU 143.71s WALL ( 2020 calls) h_psi:vnl : 42.86s CPU 27.55s WALL ( 2020 calls) add_vuspsi : 20.43s CPU 13.00s WALL ( 2020 calls) General routines calbec : 34.99s CPU 21.02s WALL ( 2533 calls) fft : 0.52s CPU 0.27s WALL ( 376 calls) fftw : 271.33s CPU 161.78s WALL ( 573328 calls) Parallel routines fft_scatter : 110.51s CPU 67.43s WALL ( 573704 calls) PWSCF : 8m29.69s CPU 5m26.05s WALL This run was terminated on: 21:19: 9 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=