Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:38 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 113 113 30 10660 10660 1501 Max 114 114 31 10668 10668 1511 Sum 4069 4069 1097 383977 383977 54145 bravais-lattice index = 14 lattice parameter (alat) = 14.1295 a.u. unit-cell volume = 3971.6534 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.129481 celldm(2)= 0.799920 celldm(3)= 1.760198 celldm(4)= 0.008377 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 0.799920 0.000000 ) a(3) = ( 0.000000 0.014746 1.760136 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.250125 -0.010473 ) b(3) = ( 0.000000 0.000000 0.568138 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1893793), wk = 0.0416667 k( 3) = ( 0.0000000 0.3125313 -0.0026183), wk = 0.0416667 k( 4) = ( 0.0000000 0.3125313 0.1867610), wk = 0.0416667 k( 5) = ( 0.0000000 0.3125313 -0.1919976), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6250627 0.0052366), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6250627 0.1946159), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1893793), wk = 0.0416667 k( 10) = ( 0.2500000 0.3125313 -0.0026183), wk = 0.0416667 k( 11) = ( 0.2500000 0.3125313 0.1867610), wk = 0.0416667 k( 12) = ( 0.2500000 0.3125313 -0.1919976), wk = 0.0416667 k( 13) = ( 0.2500000 -0.6250627 0.0052366), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6250627 0.1946159), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1893793), wk = 0.0416667 k( 17) = ( -0.5000000 0.3125313 -0.0026183), wk = 0.0416667 k( 18) = ( -0.5000000 0.3125313 0.1867610), wk = 0.0416667 k( 19) = ( -0.5000000 0.3125313 -0.1919976), wk = 0.0416667 k( 20) = ( -0.5000000 -0.6250627 0.0052366), wk = 0.0208333 k( 21) = ( -0.5000000 -0.6250627 0.1946159), wk = 0.0416667 k( 22) = ( 0.2500000 -0.0000000 -0.1893793), wk = 0.0416667 k( 23) = ( 0.2500000 -0.3125313 0.0026183), wk = 0.0416667 k( 24) = ( 0.2500000 -0.3125313 -0.1867610), wk = 0.0416667 k( 25) = ( 0.2500000 -0.3125313 0.1919976), wk = 0.0416667 k( 26) = ( 0.2500000 0.6250627 -0.1946159), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 22) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.2500000 0.5000000 -0.3333333), wk = 0.0416667 Dense grid: 383977 G-vectors FFT dimensions: ( 81, 72, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.35 Mb ( 2706, 178) NL pseudopotentials 15.44 Mb ( 1353, 748) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.08 Mb ( 10668) G-vector shells 0.08 Mb ( 10395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.40 Mb ( 2706, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 4.06 Mb ( 748, 2, 178) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 147.76696, renormalised to 148.00000 Starting wfc are 160 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 30.4 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 5.0 total cpu time spent up to now is 266.0 secs total energy = -806.24970827 Ry Harris-Foulkes estimate = -806.71445718 Ry estimated scf accuracy < 0.80758117 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 3.1 total cpu time spent up to now is 361.0 secs total energy = -806.05383669 Ry Harris-Foulkes estimate = -806.68358279 Ry estimated scf accuracy < 1.48786770 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 3.2 total cpu time spent up to now is 456.4 secs total energy = -806.22548076 Ry Harris-Foulkes estimate = -806.86851757 Ry estimated scf accuracy < 3.13783394 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.8 total cpu time spent up to now is 533.9 secs total energy = -806.47258440 Ry Harris-Foulkes estimate = -806.50848143 Ry estimated scf accuracy < 0.14962892 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 6.4 total cpu time spent up to now is 619.7 secs total energy = -806.45485177 Ry Harris-Foulkes estimate = -806.67251349 Ry estimated scf accuracy < 4.08617495 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.5 total cpu time spent up to now is 696.1 secs total energy = -806.49590875 Ry Harris-Foulkes estimate = -806.50277627 Ry estimated scf accuracy < 0.03541413 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 5.0 total cpu time spent up to now is 777.2 secs total energy = -806.49845792 Ry Harris-Foulkes estimate = -806.50011952 Ry estimated scf accuracy < 0.01906000 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.7 total cpu time spent up to now is 848.6 secs total energy = -806.49672723 Ry Harris-Foulkes estimate = -806.50058671 Ry estimated scf accuracy < 0.15393628 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.0 total cpu time spent up to now is 918.3 secs total energy = -806.49877686 Ry Harris-Foulkes estimate = -806.50088900 Ry estimated scf accuracy < 0.13932978 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.0 total cpu time spent up to now is 988.0 secs total energy = -806.49962852 Ry Harris-Foulkes estimate = -806.49988923 Ry estimated scf accuracy < 0.00197877 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 7.0 total cpu time spent up to now is 1073.7 secs total energy = -806.49970619 Ry Harris-Foulkes estimate = -806.49973475 Ry estimated scf accuracy < 0.00053066 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.5 total cpu time spent up to now is 1144.3 secs total energy = -806.49969589 Ry Harris-Foulkes estimate = -806.49975889 Ry estimated scf accuracy < 0.00606311 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1214.0 secs total energy = -806.49970203 Ry Harris-Foulkes estimate = -806.49971892 Ry estimated scf accuracy < 0.00114464 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1283.4 secs total energy = -806.49971037 Ry Harris-Foulkes estimate = -806.49971143 Ry estimated scf accuracy < 0.00000606 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1362.2 secs total energy = -806.49970997 Ry Harris-Foulkes estimate = -806.49971168 Ry estimated scf accuracy < 0.00000633 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1437.5 secs total energy = -806.49971009 Ry Harris-Foulkes estimate = -806.49971241 Ry estimated scf accuracy < 0.00003539 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1509.7 secs total energy = -806.49971114 Ry Harris-Foulkes estimate = -806.49971131 Ry estimated scf accuracy < 0.00000116 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1584.3 secs total energy = -806.49971121 Ry Harris-Foulkes estimate = -806.49971127 Ry estimated scf accuracy < 0.00000071 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 1.1 total cpu time spent up to now is 1654.8 secs total energy = -806.49971124 Ry Harris-Foulkes estimate = -806.49971126 Ry estimated scf accuracy < 0.00000009 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1728.0 secs total energy = -806.49971125 Ry Harris-Foulkes estimate = -806.49971125 Ry estimated scf accuracy < 0.00000011 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1797.6 secs total energy = -806.49971125 Ry Harris-Foulkes estimate = -806.49971125 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1867.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 47953 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.3453 -13.3453 -13.3033 -13.3033 -13.0890 -13.0890 -13.0608 -13.0608 -12.5277 -12.5277 -12.5183 -12.5183 -12.4992 -12.4992 -12.4957 -12.4957 -11.9256 -11.9256 -11.9046 -11.9046 -11.8998 -11.8998 -11.8989 -11.8989 -11.5905 -11.5905 -11.5816 -11.5816 -11.5575 -11.5575 -11.5479 -11.5479 -3.8592 -3.8592 -3.7511 -3.7511 -3.3440 -3.3440 -3.2632 -3.2632 -2.5520 -2.5520 -2.5387 -2.5387 -2.1661 -2.1661 -2.1329 -2.1329 -2.0751 -2.0751 -1.9091 -1.9091 -1.7947 -1.7947 -1.7748 -1.7748 -1.6488 -1.6488 -1.5775 -1.5775 -1.3546 -1.3546 -1.3371 -1.3371 -1.2474 -1.2474 -1.0795 -1.0795 -0.8977 -0.8977 -0.8415 -0.8415 -0.8179 -0.8179 -0.7295 -0.7295 -0.6516 -0.6516 -0.6036 -0.6036 -0.3506 -0.3506 -0.3388 -0.3388 -0.3076 -0.3076 -0.2511 -0.2511 -0.1444 -0.1444 -0.0177 -0.0177 -0.0096 -0.0096 0.0724 0.0724 0.1570 0.1570 0.1990 0.1990 0.2388 0.2388 0.3106 0.3106 0.3845 0.3845 0.3858 0.3858 0.4517 0.4517 0.4703 0.4703 0.6355 0.6355 0.6587 0.6587 0.7189 0.7189 0.9003 0.9003 0.9571 0.9571 1.0403 1.0403 1.0478 1.0478 1.0499 1.0499 4.0103 4.0103 4.1314 4.1314 4.3807 4.3807 4.3970 4.3970 4.5455 4.5455 4.5636 4.5636 4.7628 4.7628 4.9208 4.9208 5.2105 5.2105 5.3065 5.3065 5.8166 5.8166 5.8251 5.8251 5.9146 5.9146 6.3002 6.3002 6.7364 6.7364 6.8144 6.8144 7.1604 7.1604 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 1.0000 1.0000 1.0000 1.0000 0.2356 0.2356 0.0848 0.0848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1894 ( 47956 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.3358 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1.0556 1.0556 4.0545 4.0545 4.1124 4.1124 4.4041 4.4041 4.4123 4.4123 4.5479 4.5479 4.5572 4.5572 4.7798 4.7798 4.8602 4.8602 5.2329 5.2329 5.2794 5.2794 5.8308 5.8308 5.8497 5.8497 5.9558 5.9558 6.1544 6.1544 6.7826 6.7826 6.8333 6.8333 7.3027 7.3027 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 1.0000 1.0000 1.0000 1.0000 0.0523 0.0523 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3125-0.0026 ( 47987 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2823 -13.2823 -13.2476 -13.2476 -13.0944 -13.0944 -13.0774 -13.0774 -12.5898 -12.5898 -12.5882 -12.5882 -12.4741 -12.4741 -12.4704 -12.4704 -11.9187 -11.9187 -11.9067 -11.9067 -11.8956 -11.8956 -11.8947 -11.8947 -11.6138 -11.6138 -11.6093 -11.6093 -11.5652 -11.5652 -11.5559 -11.5559 -3.7720 -3.7720 -3.6355 -3.6355 -3.5427 -3.5427 -3.4753 -3.4753 -2.5240 -2.5240 -2.4683 -2.4683 -2.0454 -2.0454 -2.0314 -2.0314 -1.9792 -1.9792 -1.8491 -1.8491 -1.7797 -1.7797 -1.7409 -1.7409 -1.7211 -1.7211 -1.5673 -1.5673 -1.3393 -1.3393 -1.3181 -1.3181 -1.2613 -1.2613 -1.1172 -1.1172 -1.0847 -1.0847 -0.9294 -0.9294 -0.7472 -0.7472 -0.7339 -0.7339 -0.6300 -0.6300 -0.6196 -0.6196 -0.3579 -0.3579 -0.3328 -0.3328 -0.3014 -0.3014 -0.2484 -0.2484 -0.2172 -0.2172 0.0430 0.0430 0.0971 0.0971 0.1389 0.1389 0.1814 0.1814 0.2277 0.2277 0.2697 0.2697 0.3421 0.3421 0.3896 0.3896 0.4418 0.4418 0.4827 0.4827 0.5540 0.5540 0.5788 0.5788 0.6807 0.6807 0.7110 0.7110 0.7843 0.7843 0.8796 0.8796 0.9373 0.9373 1.0515 1.0515 1.0851 1.0851 4.3192 4.3192 4.3327 4.3327 4.3669 4.3669 4.3899 4.3899 4.4252 4.4252 4.4526 4.4526 4.7380 4.7380 4.7867 4.7867 5.1632 5.1632 5.3066 5.3066 5.8136 5.8136 5.8836 5.8836 6.0638 6.0638 6.2528 6.2528 6.5424 6.5424 6.9554 6.9554 7.1877 7.1877 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 0.9657 0.9657 0.9126 0.9126 0.4578 0.4578 0.1352 0.1352 0.0115 0.0115 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3125 0.1868 ( 47982 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2772 -13.2772 -13.2536 -13.2536 -13.0945 -13.0945 -13.0764 -13.0764 -12.5909 -12.5909 -12.5869 -12.5869 -12.4729 -12.4729 -12.4716 -12.4716 -11.9200 -11.9200 -11.9021 -11.9021 -11.8993 -11.8993 -11.8940 -11.8940 -11.6169 -11.6169 -11.6067 -11.6067 -11.5670 -11.5670 -11.5540 -11.5540 -3.7400 -3.7400 -3.6913 -3.6913 -3.5037 -3.5037 -3.4896 -3.4896 -2.5146 -2.5146 -2.4813 -2.4813 -2.0350 -2.0350 -1.9950 -1.9950 -1.9801 -1.9801 -1.8697 -1.8697 -1.8135 -1.8135 -1.7800 -1.7800 -1.6530 -1.6530 -1.6130 -1.6130 -1.3720 -1.3720 -1.2720 -1.2720 -1.1879 -1.1879 -1.1652 -1.1652 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0.4264 0.4264 0.4541 0.4541 0.4914 0.4914 0.5342 0.5342 0.5679 0.5679 0.6427 0.6427 0.6867 0.6867 0.8248 0.8248 0.8448 0.8448 0.9102 0.9102 1.0284 1.0284 1.1002 1.1002 4.3268 4.3268 4.3387 4.3387 4.3491 4.3491 4.3940 4.3940 4.4298 4.4298 4.4720 4.4720 4.7354 4.7354 4.8126 4.8126 5.1359 5.1359 5.3084 5.3084 5.8267 5.8267 5.8796 5.8796 6.0642 6.0642 6.2347 6.2347 6.5822 6.5822 6.9097 6.9097 7.1523 7.1523 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 0.9418 0.9418 0.8704 0.8704 0.7581 0.7581 0.1033 0.1033 0.0083 0.0083 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6251 0.0052 ( 48016 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.1547 -13.1547 -13.1544 -13.1544 -13.1528 -13.1528 -13.1295 -13.1295 -12.6486 -12.6486 -12.6462 -12.6462 -12.4639 -12.4639 -12.4604 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5.0065 5.0065 5.2525 5.2525 5.8169 5.8169 5.9201 5.9201 6.1572 6.1572 6.2886 6.2886 6.3706 6.3706 6.8175 6.8175 7.1461 7.1461 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 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0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 47984 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.3319 -13.3319 -13.3016 -13.3016 -13.0823 -13.0823 -13.0622 -13.0622 -12.5254 -12.5254 -12.5183 -12.5183 -12.5063 -12.5063 -12.5035 -12.5035 -11.9341 -11.9341 -11.9258 -11.9258 -11.9028 -11.9028 -11.8952 -11.8952 -11.5875 -11.5875 -11.5823 -11.5823 -11.5541 -11.5541 -11.5467 -11.5467 -3.7715 -3.7715 -3.6927 -3.6927 -3.2800 -3.2800 -3.2219 -3.2219 -2.4752 -2.4752 -2.4687 -2.4687 -2.1676 -2.1676 -2.1506 -2.1506 -2.0439 -2.0439 -1.9366 -1.9366 -1.7622 -1.7622 -1.7524 -1.7524 -1.6594 -1.6594 -1.6129 -1.6129 -1.4482 -1.4482 -1.4405 -1.4405 -1.3371 -1.3371 -1.2087 -1.2087 -0.9012 -0.9012 -0.8463 -0.8463 -0.7409 -0.7409 -0.7161 -0.7161 -0.6396 -0.6396 -0.5613 -0.5613 -0.3993 -0.3993 -0.3427 -0.3427 -0.3277 -0.3277 -0.2699 -0.2699 -0.1267 -0.1267 -0.0964 -0.0964 -0.0417 -0.0417 0.0491 0.0491 0.1225 0.1225 0.1683 0.1683 0.2268 0.2268 0.2535 0.2535 0.3366 0.3366 0.4493 0.4493 0.4554 0.4554 0.4736 0.4736 0.5369 0.5369 0.6212 0.6212 0.7232 0.7232 0.8775 0.8775 0.9422 0.9422 0.9924 0.9924 1.0203 1.0203 1.0281 1.0281 4.1193 4.1193 4.1697 4.1697 4.3907 4.3907 4.4031 4.4031 4.5924 4.5924 4.5990 4.5990 4.8645 4.8645 4.9723 4.9723 5.2605 5.2605 5.3464 5.3464 5.8568 5.8568 5.8687 5.8687 6.0265 6.0265 6.3314 6.3314 6.8007 6.8007 6.9709 6.9709 7.0776 7.0776 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 1.0000 1.0000 1.0000 1.0000 0.1283 0.1283 0.0559 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1894 ( 47958 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 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0.8251 0.9523 0.9523 0.9742 0.9742 1.0177 1.0177 1.0402 1.0402 4.1350 4.1350 4.1594 4.1594 4.3915 4.3915 4.4110 4.4110 4.5961 4.5961 4.6040 4.6040 4.8876 4.8876 4.9435 4.9435 5.2791 5.2791 5.3229 5.3229 5.8596 5.8596 5.8643 5.8643 6.0747 6.0747 6.2223 6.2223 6.8415 6.8415 6.9338 6.9338 7.2330 7.2330 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 1.0000 1.0000 1.0000 1.0000 0.1216 0.1216 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3125-0.0026 ( 48007 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2706 -13.2706 -13.2458 -13.2458 -13.0888 -13.0888 -13.0767 -13.0767 -12.5958 -12.5958 -12.5889 -12.5889 -12.4776 -12.4776 -12.4661 -12.4661 -11.9304 -11.9304 -11.9218 -11.9218 -11.9018 -11.9018 -11.8942 -11.8942 -11.6206 -11.6206 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7.0548 7.0548 7.1938 7.1938 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 0.9007 0.9007 0.5857 0.5857 0.2086 0.2086 0.0402 0.0402 0.0010 0.0010 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3125 0.1868 ( 47994 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2670 -13.2670 -13.2498 -13.2498 -13.0891 -13.0891 -13.0759 -13.0759 -12.5961 -12.5961 -12.5886 -12.5886 -12.4775 -12.4775 -12.4663 -12.4663 -11.9284 -11.9284 -11.9172 -11.9172 -11.9047 -11.9047 -11.8980 -11.8980 -11.6206 -11.6206 -11.5893 -11.5893 -11.5791 -11.5791 -11.5512 -11.5512 -3.6639 -3.6639 -3.6212 -3.6212 -3.4584 -3.4584 -3.4227 -3.4227 -2.4629 -2.4629 -2.4293 -2.4293 -2.0398 -2.0398 -1.9996 -1.9996 -1.9564 -1.9564 -1.8912 -1.8912 -1.7688 -1.7688 -1.7211 -1.7211 -1.6511 -1.6511 -1.6071 -1.6071 -1.4958 -1.4958 -1.4230 -1.4230 -1.2913 -1.2913 -1.1984 -1.1984 -1.1246 -1.1246 -0.9469 -0.9469 -0.7770 -0.7770 -0.7113 -0.7113 -0.6434 -0.6434 -0.5556 -0.5556 -0.4031 -0.4031 -0.3432 -0.3432 -0.3054 -0.3054 -0.2738 -0.2738 -0.0600 -0.0600 -0.0437 -0.0437 0.0405 0.0405 0.0756 0.0756 0.1443 0.1443 0.1809 0.1809 0.2835 0.2835 0.3293 0.3293 0.3573 0.3573 0.4117 0.4117 0.4669 0.4669 0.5320 0.5320 0.5738 0.5738 0.6341 0.6341 0.6979 0.6979 0.7734 0.7734 0.8614 0.8614 0.9272 0.9272 0.9914 0.9914 1.0510 1.0510 4.3291 4.3291 4.3617 4.3617 4.3883 4.3883 4.4026 4.4026 4.4588 4.4588 4.4911 4.4911 4.7731 4.7731 4.8559 4.8559 5.2225 5.2225 5.4777 5.4777 5.7987 5.7987 5.9027 5.9027 6.2172 6.2172 6.2291 6.2291 6.8171 6.8171 6.9165 6.9166 7.1909 7.1909 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 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0.0000 0.0000 k = 0.2500 0.3125-0.1920 ( 48010 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2625 -13.2625 -13.2549 -13.2549 -13.0831 -13.0831 -13.0814 -13.0814 -12.5962 -12.5962 -12.5886 -12.5886 -12.4776 -12.4776 -12.4662 -12.4662 -11.9265 -11.9265 -11.9204 -11.9204 -11.9030 -11.9030 -11.8983 -11.8983 -11.6218 -11.6218 -11.5885 -11.5885 -11.5784 -11.5784 -11.5517 -11.5517 -3.6746 -3.6746 -3.6006 -3.6006 -3.4766 -3.4766 -3.4160 -3.4160 -2.4548 -2.4548 -2.4291 -2.4291 -2.0582 -2.0582 -1.9838 -1.9838 -1.9427 -1.9427 -1.9053 -1.9053 -1.7830 -1.7830 -1.7299 -1.7299 -1.6493 -1.6493 -1.5873 -1.5873 -1.4703 -1.4703 -1.4583 -1.4583 -1.3135 -1.3135 -1.1616 -1.1616 -1.0753 -1.0753 -1.0073 -1.0073 -0.7830 -0.7830 -0.7104 -0.7104 -0.6608 -0.6608 -0.5558 -0.5558 -0.3922 -0.3922 -0.3556 -0.3556 -0.2645 -0.2645 -0.2531 -0.2531 -0.0877 -0.0877 -0.0323 -0.0323 0.0047 0.0047 0.1038 0.1038 0.1468 0.1468 0.1869 0.1869 0.2546 0.2546 0.3106 0.3106 0.3401 0.3401 0.4376 0.4376 0.4956 0.4956 0.5283 0.5283 0.5922 0.5922 0.6403 0.6403 0.6872 0.6872 0.7740 0.7740 0.8378 0.8378 0.9380 0.9380 0.9767 0.9767 1.0594 1.0594 4.3322 4.3322 4.3503 4.3503 4.3836 4.3836 4.4098 4.4098 4.4569 4.4569 4.4958 4.4958 4.7794 4.7794 4.8455 4.8455 5.2897 5.2897 5.4265 5.4265 5.7977 5.7977 5.9054 5.9054 6.1471 6.1471 6.2813 6.2813 6.7251 6.7251 7.0182 7.0182 7.2499 7.2499 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 0.9155 0.9155 0.7408 0.7408 0.1993 0.1993 0.0350 0.0350 0.0011 0.0011 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 k = 0.2500-0.6251 0.0052 ( 47984 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.1508 -13.1508 -13.1493 -13.1493 -13.1450 -13.1450 -13.1273 -13.1273 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4.4928 4.6116 4.6116 4.6256 4.6256 4.9299 4.9299 5.0056 5.0056 5.1033 5.1033 5.2979 5.2979 5.7808 5.7808 5.8451 5.8451 6.3243 6.3243 6.3722 6.3722 6.5958 6.5958 7.0829 7.0829 7.1639 7.1639 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 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-0.7530 -0.5136 -0.5136 -0.5136 -0.5136 -0.4059 -0.4059 -0.4059 -0.4059 -0.3613 -0.3613 -0.3613 -0.3613 -0.1725 -0.1725 -0.1725 -0.1725 0.0131 0.0131 0.0132 0.0132 0.0935 0.0935 0.0936 0.0936 0.2019 0.2019 0.2019 0.2019 0.2854 0.2854 0.2854 0.2854 0.4878 0.4878 0.4878 0.4878 0.6159 0.6159 0.6159 0.6159 0.7955 0.7955 0.7955 0.7955 0.9361 0.9361 0.9361 0.9361 1.0020 1.0020 1.0020 1.0020 4.1976 4.1976 4.1976 4.1976 4.4011 4.4011 4.4011 4.4011 4.6277 4.6277 4.6277 4.6277 5.0089 5.0089 5.0089 5.0089 5.3451 5.3451 5.3451 5.3451 5.8827 5.8827 5.8827 5.8827 6.3075 6.3075 6.3075 6.3075 6.9536 6.9536 6.9536 6.9536 7.2877 7.2878 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 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0.9857 0.9857 4.1253 4.1253 4.1253 4.1253 4.4880 4.4880 4.4880 4.4880 4.6476 4.6476 4.6476 4.6476 4.9668 4.9668 4.9668 4.9668 5.3136 5.3136 5.3137 5.3137 5.7960 5.7960 5.7960 5.7960 6.4927 6.4927 6.4927 6.4927 7.0063 7.0063 7.0064 7.0064 7.2886 7.2886 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1216 0.1216 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3125 0.0026 ( 48007 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2706 -13.2706 -13.2458 -13.2458 -13.0888 -13.0888 -13.0767 -13.0767 -12.5958 -12.5958 -12.5890 -12.5890 -12.4776 -12.4776 -12.4661 -12.4661 -11.9304 -11.9304 -11.9218 -11.9218 -11.9018 -11.9018 -11.8942 -11.8942 -11.6206 -11.6206 -11.5901 -11.5901 -11.5783 -11.5783 -11.5515 -11.5515 -3.6876 -3.6876 -3.5845 -3.5845 -3.4762 -3.4762 -3.4184 -3.4184 -2.4648 -2.4648 -2.4237 -2.4237 -2.0470 -2.0470 -2.0219 -2.0219 -1.9473 -1.9473 -1.8718 -1.8718 -1.7739 -1.7739 -1.7022 -1.7022 -1.6813 -1.6813 -1.5897 -1.5897 -1.4840 -1.4840 -1.4327 -1.4327 -1.2962 -1.2962 -1.1851 -1.1851 -1.1137 -1.1137 -0.9705 -0.9705 -0.7710 -0.7710 -0.7136 -0.7136 -0.6493 -0.6493 -0.5643 -0.5643 -0.3804 -0.3804 -0.3615 -0.3615 -0.2790 -0.2790 -0.2629 -0.2629 -0.1099 -0.1099 -0.0462 -0.0462 0.0092 0.0092 0.1101 0.1101 0.1338 0.1338 0.1982 0.1982 0.2680 0.2680 0.3098 0.3098 0.3632 0.3632 0.4461 0.4461 0.4755 0.4755 0.5090 0.5090 0.5742 0.5742 0.6351 0.6351 0.6975 0.6975 0.7885 0.7885 0.8775 0.8775 0.9252 0.9252 0.9950 0.9950 1.0419 1.0419 4.3346 4.3346 4.3599 4.3599 4.3828 4.3828 4.4078 4.4078 4.4588 4.4588 4.4715 4.4715 4.7743 4.7743 4.8492 4.8492 5.2890 5.2890 5.4181 5.4181 5.8035 5.8035 5.8984 5.8984 6.1609 6.1609 6.3047 6.3047 6.6978 6.6978 7.0548 7.0548 7.1938 7.1938 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 0.9007 0.9007 0.5858 0.5858 0.2086 0.2086 0.0402 0.0402 0.0010 0.0010 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3125-0.1868 ( 47994 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2670 -13.2670 -13.2498 -13.2498 -13.0891 -13.0891 -13.0760 -13.0760 -12.5961 -12.5961 -12.5886 -12.5886 -12.4775 -12.4775 -12.4663 -12.4663 -11.9284 -11.9284 -11.9172 -11.9172 -11.9047 -11.9047 -11.8980 -11.8980 -11.6207 -11.6207 -11.5893 -11.5893 -11.5791 -11.5791 -11.5512 -11.5512 -3.6639 -3.6639 -3.6212 -3.6212 -3.4584 -3.4584 -3.4227 -3.4227 -2.4629 -2.4629 -2.4293 -2.4293 -2.0398 -2.0398 -1.9996 -1.9996 -1.9564 -1.9564 -1.8912 -1.8912 -1.7689 -1.7689 -1.7211 -1.7211 -1.6511 -1.6511 -1.6071 -1.6071 -1.4958 -1.4958 -1.4230 -1.4230 -1.2913 -1.2913 -1.1984 -1.1984 -1.1245 -1.1245 -0.9469 -0.9469 -0.7770 -0.7770 -0.7113 -0.7113 -0.6434 -0.6434 -0.5557 -0.5557 -0.4031 -0.4031 -0.3432 -0.3432 -0.3054 -0.3054 -0.2738 -0.2738 -0.0601 -0.0601 -0.0437 -0.0437 0.0405 0.0405 0.0756 0.0756 0.1443 0.1443 0.1809 0.1809 0.2835 0.2835 0.3293 0.3293 0.3573 0.3573 0.4117 0.4117 0.4669 0.4669 0.5320 0.5320 0.5738 0.5738 0.6341 0.6341 0.6978 0.6978 0.7734 0.7734 0.8614 0.8614 0.9273 0.9273 0.9915 0.9915 1.0510 1.0510 4.3291 4.3291 4.3617 4.3617 4.3883 4.3883 4.4026 4.4026 4.4588 4.4588 4.4911 4.4911 4.7731 4.7731 4.8559 4.8559 5.2225 5.2225 5.4777 5.4777 5.7987 5.7987 5.9027 5.9027 6.2172 6.2172 6.2291 6.2291 6.8171 6.8171 6.9166 6.9166 7.1911 7.1911 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 0.9315 0.9315 0.5539 0.5539 0.1493 0.1493 0.0579 0.0579 0.0010 0.0010 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 k = 0.2500-0.3125 0.1920 ( 48010 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.2625 -13.2625 -13.2549 -13.2549 -13.0831 -13.0831 -13.0814 -13.0814 -12.5962 -12.5962 -12.5886 -12.5886 -12.4776 -12.4776 -12.4662 -12.4662 -11.9265 -11.9265 -11.9204 -11.9204 -11.9030 -11.9030 -11.8983 -11.8983 -11.6219 -11.6219 -11.5885 -11.5885 -11.5783 -11.5783 -11.5518 -11.5518 -3.6746 -3.6746 -3.6006 -3.6006 -3.4766 -3.4766 -3.4160 -3.4160 -2.4548 -2.4548 -2.4291 -2.4291 -2.0582 -2.0582 -1.9838 -1.9838 -1.9427 -1.9427 -1.9053 -1.9053 -1.7830 -1.7830 -1.7299 -1.7299 -1.6493 -1.6493 -1.5873 -1.5873 -1.4703 -1.4703 -1.4583 -1.4583 -1.3135 -1.3135 -1.1616 -1.1616 -1.0753 -1.0753 -1.0074 -1.0074 -0.7830 -0.7830 -0.7104 -0.7104 -0.6608 -0.6608 -0.5558 -0.5558 -0.3923 -0.3923 -0.3556 -0.3556 -0.2645 -0.2645 -0.2531 -0.2531 -0.0877 -0.0877 -0.0323 -0.0323 0.0048 0.0048 0.1038 0.1038 0.1468 0.1468 0.1869 0.1869 0.2546 0.2546 0.3107 0.3107 0.3401 0.3401 0.4376 0.4376 0.4956 0.4956 0.5283 0.5283 0.5922 0.5922 0.6403 0.6403 0.6871 0.6871 0.7740 0.7740 0.8378 0.8378 0.9380 0.9380 0.9767 0.9767 1.0594 1.0594 4.3322 4.3322 4.3503 4.3503 4.3836 4.3836 4.4098 4.4098 4.4569 4.4569 4.4958 4.4958 4.7794 4.7794 4.8455 4.8455 5.2897 5.2897 5.4265 5.4265 5.7977 5.7977 5.9054 5.9054 6.1471 6.1471 6.2813 6.2813 6.7251 6.7251 7.0182 7.0182 7.2499 7.2499 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 0.9155 0.9155 0.7408 0.7408 0.1993 0.1993 0.0350 0.0350 0.0011 0.0011 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 k = 0.2500 0.6251-0.1946 ( 48024 PWs) bands (ev): -53.9224 -53.9224 -53.9223 -53.9223 -30.7208 -30.7208 -30.7208 -30.7208 -30.0684 -30.0684 -30.0684 -30.0684 -29.7949 -29.7949 -29.7949 -29.7949 -13.1514 -13.1514 -13.1511 -13.1511 -13.1390 -13.1390 -13.1309 -13.1309 -12.6505 -12.6505 -12.6499 -12.6499 -12.4600 -12.4600 -12.4590 -12.4590 -11.9182 -11.9182 -11.9094 -11.9094 -11.9076 -11.9076 -11.9006 -11.9006 -11.6357 -11.6357 -11.6289 -11.6289 -11.5751 -11.5751 -11.5706 -11.5706 -3.6193 -3.6193 -3.6040 -3.6040 -3.5293 -3.5293 -3.4814 -3.4814 -2.5001 -2.5001 -2.4962 -2.4962 -1.9800 -1.9800 -1.9639 -1.9639 -1.8884 -1.8884 -1.8375 -1.8375 -1.7577 -1.7577 -1.7009 -1.7009 -1.6059 -1.6059 -1.5299 -1.5299 -1.3838 -1.3838 -1.3449 -1.3449 -1.3285 -1.3285 -1.2225 -1.2225 -1.0360 -1.0360 -1.0142 -1.0142 -0.7663 -0.7663 -0.7380 -0.7380 -0.6621 -0.6621 -0.6415 -0.6415 -0.4719 -0.4719 -0.4395 -0.4395 -0.4018 -0.4018 -0.3317 -0.3317 -0.1021 -0.1021 -0.0125 -0.0125 0.0989 0.0989 0.1262 0.1262 0.1812 0.1812 0.2284 0.2284 0.2574 0.2574 0.3012 0.3012 0.4730 0.4730 0.5081 0.5081 0.5688 0.5688 0.5806 0.5806 0.6227 0.6227 0.6524 0.6524 0.6667 0.6667 0.6987 0.6987 0.8577 0.8577 0.8681 0.8681 0.9952 0.9952 1.0026 1.0026 4.1016 4.1016 4.1094 4.1094 4.4865 4.4865 4.4951 4.4951 4.6140 4.6140 4.6218 4.6218 4.9382 4.9382 4.9694 4.9694 5.1731 5.1731 5.2654 5.2654 5.8036 5.8036 5.8378 5.8378 6.3275 6.3275 6.3504 6.3504 6.6930 6.6930 6.9387 6.9387 7.1417 7.1417 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 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 the Fermi energy is 4.3646 ev ! total energy = -806.49971125 Ry Harris-Foulkes estimate = -806.49971125 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.43814823 Ry hartree contribution = 225.83527809 Ry xc contribution = -211.92779343 Ry ewald contribution = -465.96723061 Ry smearing contrib. (-TS) = -0.00181707 Ry convergence has been achieved in 22 iterations Writing output data file TixAlCl4x2.save init_run : 36.48s CPU 26.25s WALL ( 1 calls) electrons : 2553.71s CPU 1836.81s WALL ( 1 calls) Called by init_run: wfcinit : 32.99s CPU 23.76s WALL ( 1 calls) potinit : 0.46s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 1942.41s CPU 1517.71s WALL ( 23 calls) sum_band : 581.60s CPU 300.51s WALL ( 23 calls) v_of_rho : 0.82s CPU 0.43s WALL ( 23 calls) v_h : 0.06s CPU 0.03s WALL ( 23 calls) v_xc : 0.76s CPU 0.40s WALL ( 23 calls) newd : 28.06s CPU 17.54s WALL ( 23 calls) mix_rho : 1.19s CPU 0.61s WALL ( 23 calls) Called by c_bands: init_us_2 : 27.05s CPU 14.03s WALL ( 1222 calls) cegterg : 1605.74s CPU 1337.92s WALL ( 598 calls) Called by sum_band: sum_band:bec : 49.30s CPU 25.00s WALL ( 598 calls) addusdens : 17.40s CPU 12.02s WALL ( 23 calls) Called by *egterg: h_psi : 1069.56s CPU 800.35s WALL ( 2387 calls) s_psi : 169.60s CPU 169.31s WALL ( 2387 calls) g_psi : 3.64s CPU 3.70s WALL ( 1763 calls) cdiaghg : 91.13s CPU 92.53s WALL ( 2335 calls) cegterg:over : 89.29s CPU 89.14s WALL ( 1763 calls) cegterg:upda : 79.39s CPU 80.15s WALL ( 1763 calls) cegterg:last : 40.04s CPU 40.05s WALL ( 624 calls) cdiaghg:chol : 5.66s CPU 5.92s WALL ( 2335 calls) cdiaghg:inve : 4.10s CPU 4.27s WALL ( 2335 calls) cdiaghg:para : 8.00s CPU 8.04s WALL ( 4670 calls) Called by h_psi: h_psi:vloc : 751.54s CPU 482.87s WALL ( 2387 calls) h_psi:vnl : 310.24s CPU 310.22s WALL ( 2387 calls) add_vuspsi : 162.34s CPU 162.38s WALL ( 2387 calls) General routines calbec : 347.14s CPU 249.10s WALL ( 2985 calls) fft : 2.12s CPU 1.10s WALL ( 439 calls) fftw : 983.18s CPU 586.05s WALL ( 1175344 calls) Parallel routines fft_scatter : 273.10s CPU 214.33s WALL ( 1175783 calls) PWSCF : 43m39.48s CPU 31m41.66s WALL This run was terminated on: 19:14:20 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=