Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 5:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 46 12 4718 2272 322 Max 75 47 13 4723 2305 330 Sum 5375 3317 901 339849 164833 23417 bravais-lattice index = 14 lattice parameter (alat) = 14.2240 a.u. unit-cell volume = 3450.9279 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 14.223968 celldm(2)= 1.079846 celldm(3)= 1.271290 celldm(4)= -0.044491 celldm(5)= -0.368611 celldm(6)= -0.298874 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.322738 1.030489 0.000000 ) a(3) = ( -0.468612 -0.206035 1.163671 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.313189 0.458153 ) b(2) = ( 0.000000 0.970413 0.171817 ) b(3) = ( 0.000000 0.000000 0.859349 ) 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 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. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 4 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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) Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 1.00) Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops., with inversion, found 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2864497), wk = 0.0555556 k( 3) = ( 0.0000000 0.3234711 0.0572724), wk = 0.0555556 k( 4) = ( 0.0000000 0.3234711 0.3437221), wk = 0.0555556 k( 5) = ( 0.0000000 0.3234711 -0.2291773), wk = 0.0555556 k( 6) = ( 0.2500000 0.0782973 0.1145383), wk = 0.0555556 k( 7) = ( 0.2500000 0.0782973 0.4009880), wk = 0.0555556 k( 8) = ( 0.2500000 0.0782973 -0.1719114), wk = 0.0555556 k( 9) = ( 0.2500000 0.4017684 0.1718107), wk = 0.0555556 k( 10) = ( 0.2500000 0.4017684 0.4582604), wk = 0.0555556 k( 11) = ( 0.2500000 0.4017684 -0.1146390), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2451737 0.0572659), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2451737 0.3437156), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2451737 -0.2291838), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1565947 -0.2290766), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1565947 0.0573731), wk = 0.0555556 k( 17) = ( -0.5000000 0.1668764 -0.1718042), wk = 0.0555556 k( 18) = ( -0.5000000 0.1668764 0.1146455), wk = 0.0555556 k( 19) = ( -0.5000000 0.1668764 -0.4582539), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 339849 G-vectors FFT dimensions: ( 81, 90, 108) Smooth grid: 164833 G-vectors FFT dimensions: ( 72, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.60 Mb ( 584, 180) NL pseudopotentials 2.67 Mb ( 292, 600) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 4720) G-vector shells 0.04 Mb ( 4673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.42 Mb ( 584, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 3.30 Mb ( 600, 2, 180) Arrays for rho mixing 1.78 Mb ( 14580, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 149.99796, renormalised to 150.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 19.5 secs per-process dynamical memory: 105.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 69.0 secs total energy = -869.42823357 Ry Harris-Foulkes estimate = -871.31421847 Ry estimated scf accuracy < 2.41036245 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.0 total cpu time spent up to now is 135.7 secs total energy = -867.44067446 Ry Harris-Foulkes estimate = -873.63271689 Ry estimated scf accuracy < 22.33404170 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.0 total cpu time spent up to now is 193.1 secs total energy = -870.40276467 Ry Harris-Foulkes estimate = -871.14850195 Ry estimated scf accuracy < 2.82023534 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 239.4 secs total energy = -870.78747438 Ry Harris-Foulkes estimate = -870.87823399 Ry estimated scf accuracy < 0.28778612 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 281.9 secs total energy = -870.81623979 Ry Harris-Foulkes estimate = -870.83484427 Ry estimated scf accuracy < 0.05410301 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 322.0 secs total energy = -870.81830317 Ry Harris-Foulkes estimate = -870.82320654 Ry estimated scf accuracy < 0.01478307 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-06, avg # of iterations = 2.1 total cpu time spent up to now is 365.5 secs total energy = -870.81979593 Ry Harris-Foulkes estimate = -870.82095237 Ry estimated scf accuracy < 0.00242824 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.9 total cpu time spent up to now is 418.2 secs total energy = -870.82037357 Ry Harris-Foulkes estimate = -870.82051333 Ry estimated scf accuracy < 0.00028800 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 467.3 secs total energy = -870.82043271 Ry Harris-Foulkes estimate = -870.82046638 Ry estimated scf accuracy < 0.00007362 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 517.8 secs total energy = -870.82044678 Ry Harris-Foulkes estimate = -870.82045159 Ry estimated scf accuracy < 0.00001109 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 564.3 secs total energy = -870.82044859 Ry Harris-Foulkes estimate = -870.82044934 Ry estimated scf accuracy < 0.00000164 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 611.6 secs total energy = -870.82044890 Ry Harris-Foulkes estimate = -870.82044912 Ry estimated scf accuracy < 0.00000056 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 659.8 secs total energy = -870.82044899 Ry Harris-Foulkes estimate = -870.82044905 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 701.8 secs total energy = -870.82044902 Ry Harris-Foulkes estimate = -870.82044903 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 744.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20569 PWs) bands (ev): -58.8080 -58.8080 -58.8079 -58.8079 -34.8779 -34.8779 -34.8770 -34.8770 -32.5758 -32.5758 -32.5747 -32.5747 -31.8942 -31.8942 -31.8939 -31.8939 -15.3352 -15.3352 -15.2799 -15.2799 -14.9675 -14.9675 -14.9501 -14.9501 -12.7053 -12.7053 -12.6828 -12.6828 -12.5729 -12.5729 -12.5555 -12.5555 -11.9150 -11.9150 -11.6284 -11.6284 -11.4585 -11.4585 -11.4076 -11.4076 -11.2896 -11.2896 -11.1866 -11.1866 -11.1224 -11.1224 -11.0861 -11.0861 -9.3284 -9.3284 -9.1726 -9.1726 -3.6093 -3.6093 -3.5846 -3.5846 -3.4822 -3.4822 -3.4586 -3.4586 -2.9909 -2.9909 -2.9502 -2.9502 -2.2293 -2.2293 -2.0729 -2.0729 -2.0606 -2.0606 -1.9517 -1.9517 -1.9116 -1.9116 -1.8188 -1.8188 -1.3223 -1.3223 -1.2665 -1.2665 -1.1411 -1.1411 -1.0469 -1.0469 -0.7994 -0.7994 -0.7274 -0.7274 -0.5417 -0.5417 -0.4738 -0.4738 -0.4404 -0.4404 -0.3993 -0.3993 -0.3894 -0.3894 -0.2998 -0.2998 -0.1286 -0.1286 -0.0843 -0.0843 0.0439 0.0439 0.1990 0.1990 0.2104 0.2104 0.3756 0.3756 0.5012 0.5012 0.5298 0.5298 0.6542 0.6542 0.6692 0.6692 0.7085 0.7085 0.8781 0.8781 0.9166 0.9166 1.0910 1.0910 1.1156 1.1156 1.1753 1.1753 1.1980 1.1980 1.2435 1.2435 1.2969 1.2969 1.3148 1.3148 1.4728 1.4728 1.4786 1.4786 1.7086 1.7086 1.7729 1.7729 3.7938 3.7938 3.8465 3.8465 4.8913 4.8913 4.9471 4.9471 5.1069 5.1069 5.1677 5.1677 5.2568 5.2568 5.3001 5.3001 5.4467 5.4467 5.4856 5.4856 5.6204 5.6204 5.6265 5.6265 6.3731 6.3731 6.3842 6.3842 7.2601 7.2601 7.5777 7.5777 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 0.9581 0.9581 0.3231 0.3231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2864 ( 20596 PWs) bands (ev): -58.8081 -58.8081 -58.8079 -58.8079 -34.8779 -34.8779 -34.8770 -34.8770 -32.5758 -32.5758 -32.5748 -32.5748 -31.8942 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1.3614 1.3614 1.4370 1.4370 1.5118 1.5118 1.7017 1.7017 1.8008 1.8008 3.7761 3.7761 3.8216 3.8216 4.9006 4.9006 4.9854 4.9854 5.1380 5.1380 5.1712 5.1712 5.2774 5.2774 5.3317 5.3317 5.4234 5.4234 5.4694 5.4694 5.5465 5.5465 5.6080 5.6080 6.3760 6.3760 6.4255 6.4255 7.2558 7.2558 7.5744 7.5744 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 0.9883 0.9883 0.7472 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3235 0.0573 ( 20595 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8779 -34.8779 -34.8770 -34.8770 -32.5758 -32.5758 -32.5747 -32.5747 -31.8942 -31.8942 -31.8939 -31.8939 -15.3207 -15.3207 -15.2921 -15.2921 -14.9693 -14.9693 -14.9500 -14.9500 -12.7153 -12.7153 -12.6799 -12.6799 -12.5741 -12.5741 -12.5562 -12.5562 -11.9144 -11.9144 -11.6185 -11.6185 -11.4603 -11.4603 -11.3909 -11.3909 -11.3128 -11.3128 -11.1969 -11.1969 -11.1201 -11.1201 -11.0712 -11.0712 -9.2891 -9.2891 -9.2106 -9.2106 -3.6254 -3.6254 -3.5972 -3.5972 -3.5036 -3.5036 -3.4247 -3.4247 -3.0474 -3.0474 -2.9049 -2.9049 -2.2471 -2.2471 -2.0672 -2.0672 -2.0366 -2.0366 -1.9896 -1.9896 -1.8669 -1.8669 -1.8269 -1.8269 -1.3092 -1.3092 -1.2345 -1.2345 -1.1654 -1.1654 -1.0560 -1.0560 -0.8086 -0.8086 -0.7214 -0.7214 -0.5632 -0.5632 -0.5314 -0.5314 -0.4067 -0.4067 -0.3572 -0.3572 -0.2273 -0.2273 -0.1905 -0.1905 -0.0824 -0.0824 -0.0508 -0.0508 0.0411 0.0411 0.0859 0.0859 0.1972 0.1972 0.3299 0.3299 0.4362 0.4362 0.4974 0.4974 0.6144 0.6144 0.6658 0.6658 0.7199 0.7199 0.8063 0.8063 0.9898 0.9898 1.0172 1.0172 1.0694 1.0694 1.1603 1.1603 1.1919 1.1919 1.2312 1.2312 1.3218 1.3218 1.3478 1.3478 1.4450 1.4450 1.4717 1.4717 1.6995 1.6995 1.7926 1.7926 3.8294 3.8294 3.8892 3.8892 4.9030 4.9030 4.9688 4.9688 5.0852 5.0852 5.1887 5.1887 5.2270 5.2270 5.3047 5.3047 5.3909 5.3909 5.4815 5.4815 5.5211 5.5211 5.6485 5.6485 6.3390 6.3390 6.5511 6.5511 7.2393 7.2393 7.5963 7.5963 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 0.6252 0.6252 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3235 0.3437 ( 20608 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8779 -34.8779 -34.8770 -34.8770 -32.5758 -32.5758 -32.5747 -32.5747 -31.8943 -31.8943 -31.8939 -31.8939 -15.3169 -15.3169 -15.2952 -15.2952 -14.9698 -14.9698 -14.9500 -14.9500 -12.7158 -12.7158 -12.6794 -12.6794 -12.5782 -12.5782 -12.5535 -12.5535 -11.9277 -11.9277 -11.6223 -11.6223 -11.4529 -11.4529 -11.3917 -11.3917 -11.2991 -11.2991 -11.2015 -11.2015 -11.1081 -11.1081 -11.0716 -11.0716 -9.2742 -9.2742 -9.2374 -9.2374 -3.6269 -3.6269 -3.5988 -3.5988 -3.5027 -3.5027 -3.4402 -3.4402 -3.0406 -3.0406 -2.8704 -2.8704 -2.2538 -2.2538 -2.0628 -2.0628 -2.0237 -2.0237 -1.9798 -1.9798 -1.8672 -1.8672 -1.8280 -1.8280 -1.3356 -1.3356 -1.2380 -1.2380 -1.2002 -1.2002 -1.0429 -1.0429 -0.8172 -0.8172 -0.7267 -0.7267 -0.5955 -0.5955 -0.4569 -0.4569 -0.4388 -0.4388 -0.4044 -0.4044 -0.3235 -0.3235 -0.2136 -0.2136 -0.1851 -0.1851 0.0628 0.0628 0.1397 0.1397 0.1959 0.1959 0.2768 0.2768 0.3471 0.3471 0.4204 0.4204 0.5161 0.5161 0.5679 0.5679 0.6609 0.6609 0.7365 0.7365 0.8573 0.8573 0.9122 0.9122 0.9668 0.9668 1.0521 1.0521 1.1405 1.1405 1.2063 1.2063 1.2380 1.2380 1.3139 1.3139 1.3463 1.3463 1.4451 1.4451 1.5075 1.5075 1.6716 1.6716 1.7774 1.7774 3.7964 3.7964 3.9106 3.9106 4.8956 4.8956 4.9802 4.9802 5.1101 5.1101 5.1720 5.1720 5.2384 5.2384 5.3049 5.3049 5.4274 5.4274 5.4584 5.4584 5.5180 5.5180 5.6173 5.6173 6.4131 6.4131 6.4889 6.4889 7.2370 7.2370 7.6016 7.6016 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 0.9496 0.9496 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3235-0.2292 ( 20565 PWs) bands (ev): -58.8080 -58.8080 -58.8079 -58.8079 -34.8778 -34.8778 -34.8770 -34.8770 -32.5758 -32.5758 -32.5747 -32.5747 -31.8942 -31.8942 -31.8939 -31.8939 -15.3187 -15.3187 -15.2933 -15.2933 -14.9691 -14.9691 -14.9507 -14.9507 -12.7161 -12.7161 -12.6793 -12.6793 -12.5811 -12.5811 -12.5493 -12.5493 -11.9325 -11.9325 -11.6218 -11.6218 -11.4473 -11.4473 -11.3908 -11.3908 -11.3011 -11.3011 -11.1998 -11.1998 -11.1044 -11.1044 -11.0779 -11.0779 -9.2867 -9.2867 -9.2251 -9.2251 -3.6291 -3.6291 -3.5906 -3.5906 -3.4875 -3.4875 -3.4608 -3.4608 -3.0479 -3.0479 -2.8709 -2.8709 -2.2477 -2.2477 -2.0569 -2.0569 -2.0319 -2.0319 -1.9844 -1.9844 -1.8756 -1.8756 -1.8212 -1.8212 -1.2943 -1.2943 -1.2499 -1.2499 -1.1610 -1.1610 -1.0714 -1.0714 -0.7958 -0.7958 -0.7569 -0.7569 -0.6106 -0.6106 -0.5164 -0.5164 -0.4589 -0.4589 -0.4017 -0.4017 -0.2364 -0.2364 -0.1615 -0.1615 -0.1144 -0.1144 -0.0206 -0.0206 0.1063 0.1063 0.1690 0.1690 0.2332 0.2332 0.3433 0.3433 0.3943 0.3943 0.4663 0.4663 0.6393 0.6393 0.6529 0.6529 0.7198 0.7198 0.8097 0.8097 0.9694 0.9694 1.0118 1.0118 1.0667 1.0667 1.1565 1.1565 1.2254 1.2254 1.2581 1.2581 1.2730 1.2730 1.3445 1.3445 1.4529 1.4529 1.5053 1.5053 1.7157 1.7157 1.7382 1.7382 3.8177 3.8177 3.8936 3.8936 4.8822 4.8822 4.9612 4.9612 5.0857 5.0857 5.1668 5.1668 5.2247 5.2247 5.3149 5.3149 5.4299 5.4299 5.4960 5.4960 5.5483 5.5483 5.6145 5.6145 6.3799 6.3799 6.4926 6.4926 7.2405 7.2405 7.6080 7.6080 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 0.7982 0.7982 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0783 0.1145 ( 20599 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8778 -34.8778 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 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1.4986 1.4986 1.6826 1.6826 1.7479 1.7479 3.7808 3.7808 3.8527 3.8527 4.9278 4.9278 4.9905 4.9905 5.1667 5.1667 5.1901 5.1901 5.2938 5.2938 5.3256 5.3256 5.3831 5.3831 5.4412 5.4412 5.5482 5.5482 5.5985 5.5985 6.3634 6.3634 6.4089 6.4089 7.2756 7.2756 7.6060 7.6060 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 0.9835 0.9835 0.2314 0.2314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0783 0.4010 ( 20598 PWs) bands (ev): -58.8080 -58.8080 -58.8080 -58.8080 -34.8778 -34.8778 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3271 -15.3271 -15.2842 -15.2842 -14.9669 -14.9669 -14.9511 -14.9511 -12.7151 -12.7151 -12.6877 -12.6877 -12.5701 -12.5701 -12.5613 -12.5613 -11.9253 -11.9253 -11.6294 -11.6294 -11.4532 -11.4532 -11.4080 -11.4080 -11.2813 -11.2813 -11.1901 -11.1901 -11.1086 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7.6108 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 0.9428 0.9428 0.8732 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0783-0.1719 ( 20580 PWs) bands (ev): -58.8080 -58.8080 -58.8079 -58.8079 -34.8778 -34.8778 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3297 -15.3297 -15.2821 -15.2821 -14.9659 -14.9659 -14.9515 -14.9515 -12.7140 -12.7140 -12.6876 -12.6876 -12.5717 -12.5717 -12.5582 -12.5582 -11.9237 -11.9237 -11.6262 -11.6262 -11.4530 -11.4530 -11.4085 -11.4085 -11.2940 -11.2940 -11.1812 -11.1812 -11.1082 -11.1082 -11.0865 -11.0865 -9.3043 -9.3043 -9.1964 -9.1964 -3.6305 -3.6305 -3.5806 -3.5806 -3.4884 -3.4884 -3.4293 -3.4293 -2.9963 -2.9963 -2.9321 -2.9321 -2.2056 -2.2056 -2.1091 -2.1091 -2.0238 -2.0238 -1.9461 -1.9461 -1.9251 -1.9251 -1.8139 -1.8139 -1.3494 -1.3494 -1.2622 -1.2622 -1.1328 -1.1328 -1.0680 -1.0680 -0.7817 -0.7817 -0.6731 -0.6731 -0.6217 -0.6217 -0.5824 -0.5824 -0.4945 -0.4945 -0.3721 -0.3721 -0.3294 -0.3294 -0.2213 -0.2213 -0.1239 -0.1239 -0.0452 -0.0452 0.0655 0.0655 0.2038 0.2038 0.2770 0.2770 0.4085 0.4085 0.4374 0.4374 0.5718 0.5718 0.6013 0.6013 0.6680 0.6680 0.7337 0.7337 0.8252 0.8252 0.9512 0.9512 1.0243 1.0243 1.0606 1.0606 1.1426 1.1426 1.1669 1.1669 1.2606 1.2606 1.2908 1.2908 1.3649 1.3649 1.4651 1.4651 1.4783 1.4783 1.6815 1.6815 1.7378 1.7378 3.7912 3.7912 3.8396 3.8396 4.9205 4.9205 4.9908 4.9908 5.1300 5.1300 5.1845 5.1845 5.2615 5.2615 5.3147 5.3147 5.4327 5.4327 5.4607 5.4607 5.5414 5.5414 5.6177 5.6177 6.3732 6.3732 6.4397 6.4397 7.2708 7.2708 7.6044 7.6044 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 0.9651 0.9651 0.4404 0.4404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4018 0.1718 ( 20621 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8779 -34.8779 -34.8770 -34.8770 -32.5758 -32.5758 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3164 -15.3164 -15.2935 -15.2935 -14.9674 -14.9674 -14.9513 -14.9513 -12.7235 -12.7235 -12.6855 -12.6855 -12.5751 -12.5751 -12.5564 -12.5564 -11.9195 -11.9195 -11.6186 -11.6186 -11.4551 -11.4551 -11.3940 -11.3940 -11.3084 -11.3084 -11.1976 -11.1976 -11.1109 -11.1109 -11.0699 -11.0699 -9.2690 -9.2690 -9.2293 -9.2293 -3.6273 -3.6273 -3.5987 -3.5987 -3.5043 -3.5043 -3.4178 -3.4178 -3.0376 -3.0376 -2.8835 -2.8835 -2.2201 -2.2201 -2.0689 -2.0689 -2.0145 -2.0145 -1.9691 -1.9691 -1.8984 -1.8984 -1.8296 -1.8296 -1.3350 -1.3350 -1.2464 -1.2464 -1.1571 -1.1571 -1.0703 -1.0703 -0.8799 -0.8799 -0.6614 -0.6614 -0.5832 -0.5832 -0.5546 -0.5546 -0.3558 -0.3558 -0.2886 -0.2886 -0.2484 -0.2484 -0.2271 -0.2271 -0.1776 -0.1776 -0.0569 -0.0569 0.0731 0.0731 0.1264 0.1264 0.2206 0.2206 0.3363 0.3363 0.4693 0.4693 0.5076 0.5076 0.5799 0.5799 0.6299 0.6299 0.6518 0.6518 0.9071 0.9071 0.9238 0.9238 1.0141 1.0141 1.0492 1.0492 1.1065 1.1065 1.1598 1.1598 1.2194 1.2194 1.3386 1.3386 1.3737 1.3737 1.4713 1.4713 1.5386 1.5386 1.6675 1.6675 1.7678 1.7678 3.8054 3.8054 3.9258 3.9258 4.9187 4.9187 4.9686 4.9686 5.1127 5.1127 5.1766 5.1766 5.2517 5.2517 5.3151 5.3151 5.3931 5.3931 5.4624 5.4624 5.5027 5.5027 5.6087 5.6087 6.3604 6.3604 6.5287 6.5287 7.2581 7.2581 7.6462 7.6462 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 0.9071 0.9071 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4018 0.4583 ( 20606 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8778 -34.8778 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3150 -15.3150 -15.2943 -15.2943 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1.7203 3.8181 3.8181 3.9087 3.9087 4.9131 4.9131 4.9604 4.9604 5.1185 5.1185 5.1722 5.1722 5.2499 5.2499 5.2720 5.2720 5.4260 5.4260 5.4718 5.4718 5.5376 5.5376 5.5905 5.5905 6.4346 6.4346 6.4505 6.4505 7.2479 7.2479 7.6645 7.6645 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 0.7929 0.7929 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4018-0.1146 ( 20586 PWs) bands (ev): -58.8080 -58.8080 -58.8080 -58.8080 -34.8778 -34.8778 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3170 -15.3170 -15.2930 -15.2930 -14.9671 -14.9671 -14.9514 -14.9514 -12.7239 -12.7239 -12.6858 -12.6858 -12.5754 -12.5754 -12.5532 -12.5532 -11.9272 -11.9272 -11.6201 -11.6201 -11.4501 -11.4501 -11.3930 -11.3930 -11.3121 -11.3121 -11.1939 -11.1939 -11.1059 -11.1059 -11.0718 -11.0718 -9.2693 -9.2693 -9.2310 -9.2310 -3.6196 -3.6196 -3.5906 -3.5906 -3.4945 -3.4945 -3.4417 -3.4417 -3.0201 -3.0201 -2.9311 -2.9311 -2.2310 -2.2310 -2.0792 -2.0792 -2.0020 -2.0020 -1.9620 -1.9620 -1.9025 -1.9025 -1.8137 -1.8137 -1.3059 -1.3059 -1.2542 -1.2542 -1.1263 -1.1263 -1.0951 -1.0951 -0.8021 -0.8021 -0.7138 -0.7138 -0.6285 -0.6285 -0.5120 -0.5120 -0.4260 -0.4260 -0.3507 -0.3507 -0.2199 -0.2199 -0.1756 -0.1756 -0.0968 -0.0968 -0.0027 -0.0027 0.0641 0.0641 0.1329 0.1329 0.1852 0.1852 0.2711 0.2711 0.3999 0.3999 0.5232 0.5232 0.6293 0.6293 0.6637 0.6637 0.7482 0.7482 0.8064 0.8064 0.9100 0.9100 0.9923 0.9923 1.0594 1.0594 1.1381 1.1381 1.1698 1.1698 1.2259 1.2259 1.3118 1.3118 1.3858 1.3858 1.4658 1.4658 1.4921 1.4921 1.6495 1.6495 1.7716 1.7716 3.8353 3.8353 3.8904 3.8904 4.9413 4.9413 4.9722 4.9722 5.1268 5.1268 5.1763 5.1763 5.2611 5.2611 5.2953 5.2953 5.3741 5.3741 5.4516 5.4516 5.5226 5.5226 5.6148 5.6148 6.3729 6.3729 6.5397 6.5397 7.2473 7.2473 7.6497 7.6497 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 0.5197 0.5197 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2452 0.0573 ( 20602 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8779 -34.8779 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3205 -15.3205 -15.2908 -15.2908 -14.9657 -14.9657 -14.9514 -14.9514 -12.7236 -12.7236 -12.6846 -12.6846 -12.5744 -12.5744 -12.5548 -12.5548 -11.9135 -11.9135 -11.6288 -11.6288 -11.4505 -11.4505 -11.3944 -11.3944 -11.3078 -11.3078 -11.1973 -11.1973 -11.1128 -11.1128 -11.0767 -11.0767 -9.2953 -9.2953 -9.1973 -9.1973 -3.6410 -3.6410 -3.5887 -3.5887 -3.4972 -3.4972 -3.4162 -3.4162 -3.0308 -3.0308 -2.9003 -2.9003 -2.2007 -2.2007 -2.0957 -2.0957 -2.0182 -2.0182 -1.9819 -1.9819 -1.8703 -1.8703 -1.8366 -1.8366 -1.2701 -1.2701 -1.2439 -1.2439 -1.1208 -1.1208 -1.0605 -1.0605 -0.8838 -0.8838 -0.6993 -0.6993 -0.5556 -0.5556 -0.4985 -0.4985 -0.4213 -0.4213 -0.3745 -0.3745 -0.2898 -0.2898 -0.2494 -0.2494 -0.1269 -0.1269 -0.0697 -0.0697 -0.0166 -0.0166 0.1376 0.1376 0.2455 0.2455 0.3104 0.3104 0.4627 0.4627 0.4895 0.4895 0.6438 0.6438 0.6606 0.6606 0.6961 0.6961 0.7731 0.7731 0.8748 0.8748 0.9823 0.9823 1.1007 1.1007 1.1317 1.1317 1.1998 1.1998 1.2730 1.2730 1.3157 1.3157 1.3962 1.3962 1.4993 1.4993 1.5360 1.5360 1.6958 1.6958 1.7813 1.7813 3.8309 3.8309 3.8799 3.8799 4.9051 4.9051 4.9777 4.9777 5.0919 5.0919 5.1604 5.1604 5.2214 5.2214 5.3208 5.3208 5.4064 5.4064 5.4835 5.4835 5.5210 5.5210 5.6121 5.6121 6.3877 6.3877 6.5141 6.5141 7.2387 7.2387 7.6705 7.6705 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 0.5987 0.5987 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2452 0.3437 ( 20606 PWs) bands (ev): -58.8081 -58.8081 -58.8079 -58.8079 -34.8778 -34.8778 -34.8770 -34.8770 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3170 -15.3170 -15.2938 -15.2938 -14.9666 -14.9666 -14.9509 -14.9509 -12.7242 -12.7242 -12.6863 -12.6863 -12.5742 -12.5742 -12.5534 -12.5534 -11.9227 -11.9227 -11.6337 -11.6337 -11.4459 -11.4459 -11.3941 -11.3941 -11.2978 -11.2978 -11.2025 -11.2025 -11.1025 -11.1025 -11.0751 -11.0751 -9.2749 -9.2749 -9.2271 -9.2271 -3.6288 -3.6288 -3.5853 -3.5853 -3.4946 -3.4946 -3.4420 -3.4420 -2.9980 -2.9980 -2.9243 -2.9243 -2.2001 -2.2001 -2.0807 -2.0807 -2.0069 -2.0069 -1.9747 -1.9747 -1.8761 -1.8761 -1.8342 -1.8342 -1.3224 -1.3224 -1.2430 -1.2430 -1.1604 -1.1604 -1.0433 -1.0433 -0.8742 -0.8742 -0.7611 -0.7611 -0.5230 -0.5230 -0.4891 -0.4891 -0.4524 -0.4524 -0.3607 -0.3607 -0.2758 -0.2758 -0.2247 -0.2247 -0.1320 -0.1320 -0.0393 -0.0393 0.0360 0.0360 0.1490 0.1490 0.2463 0.2463 0.3610 0.3610 0.4178 0.4178 0.5479 0.5479 0.6203 0.6203 0.6689 0.6689 0.7101 0.7101 0.7608 0.7608 0.8512 0.8512 0.9449 0.9449 1.1054 1.1054 1.1153 1.1153 1.2018 1.2018 1.2835 1.2835 1.3145 1.3145 1.3373 1.3373 1.4801 1.4801 1.5798 1.5798 1.6712 1.6712 1.7796 1.7796 3.8004 3.8004 3.8861 3.8861 4.9321 4.9321 4.9883 4.9883 5.1017 5.1017 5.1837 5.1837 5.2458 5.2458 5.2905 5.2905 5.3930 5.3930 5.4559 5.4559 5.5413 5.5413 5.5913 5.5913 6.4414 6.4414 6.4865 6.4865 7.2288 7.2288 7.6793 7.6793 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 0.9338 0.9338 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2452-0.2292 ( 20609 PWs) bands (ev): -58.8081 -58.8081 -58.8079 -58.8079 -34.8778 -34.8778 -34.8771 -34.8771 -32.5757 -32.5757 -32.5748 -32.5748 -31.8942 -31.8942 -31.8939 -31.8939 -15.3187 -15.3187 -15.2928 -15.2928 -14.9665 -14.9665 -14.9505 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3.8865 3.8865 4.9254 4.9254 4.9927 4.9927 5.0892 5.0892 5.1803 5.1803 5.2241 5.2241 5.2672 5.2672 5.4015 5.4015 5.4741 5.4741 5.5279 5.5279 5.6221 5.6221 6.4153 6.4153 6.5570 6.5570 7.2372 7.2372 7.6602 7.6602 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 0.7863 0.7863 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1566-0.2291 ( 20634 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8778 -34.8778 -34.8771 -34.8771 -32.5757 -32.5757 -32.5749 -32.5749 -31.8942 -31.8942 -31.8940 -31.8940 -15.3270 -15.3270 -15.2810 -15.2810 -14.9644 -14.9644 -14.9533 -14.9533 -12.7257 -12.7257 -12.6937 -12.6937 -12.5683 -12.5683 -12.5611 -12.5611 -11.9266 -11.9266 -11.6214 -11.6214 -11.4509 -11.4509 -11.4091 -11.4091 -11.2825 -11.2825 -11.1916 -11.1916 -11.1087 -11.1087 -11.0762 -11.0762 -9.3035 -9.3035 -9.1971 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1.0000 0.9737 0.9737 0.2368 0.2368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1566 0.0574 ( 20621 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8778 -34.8778 -34.8771 -34.8771 -32.5757 -32.5757 -32.5749 -32.5749 -31.8942 -31.8942 -31.8940 -31.8940 -15.3263 -15.3263 -15.2822 -15.2822 -14.9638 -14.9638 -14.9535 -14.9535 -12.7237 -12.7237 -12.6932 -12.6932 -12.5673 -12.5673 -12.5626 -12.5626 -11.9276 -11.9276 -11.6223 -11.6223 -11.4505 -11.4505 -11.4088 -11.4088 -11.2953 -11.2953 -11.1809 -11.1809 -11.1019 -11.1019 -11.0832 -11.0832 -9.2891 -9.2891 -9.2086 -9.2086 -3.6306 -3.6306 -3.5788 -3.5788 -3.4925 -3.4925 -3.4203 -3.4203 -2.9841 -2.9841 -2.9212 -2.9212 -2.1975 -2.1975 -2.1007 -2.1007 -2.0139 -2.0139 -1.9550 -1.9550 -1.9105 -1.9105 -1.8248 -1.8248 -1.3423 -1.3423 -1.3130 -1.3130 -1.1531 -1.1531 -1.0545 -1.0545 -0.7947 -0.7947 -0.6877 -0.6877 -0.6447 -0.6447 -0.5730 -0.5730 -0.4938 -0.4938 -0.4118 -0.4118 -0.2842 -0.2842 -0.1991 -0.1991 -0.1368 -0.1368 -0.0373 -0.0373 0.1066 0.1066 0.1625 0.1625 0.3438 0.3438 0.4238 0.4238 0.4979 0.4979 0.5576 0.5576 0.6272 0.6272 0.6525 0.6525 0.6821 0.6821 0.8684 0.8684 0.9289 0.9289 0.9707 0.9707 1.0580 1.0580 1.0775 1.0775 1.1748 1.1748 1.2540 1.2540 1.2911 1.2911 1.3936 1.3936 1.4062 1.4062 1.5068 1.5068 1.6715 1.6715 1.6896 1.6896 3.7940 3.7940 3.8437 3.8437 4.9468 4.9468 5.0138 5.0138 5.1604 5.1604 5.2177 5.2177 5.2784 5.2784 5.3263 5.3263 5.3718 5.3718 5.4274 5.4274 5.5449 5.5449 5.5729 5.5729 6.3868 6.3868 6.4411 6.4411 7.3001 7.3001 7.6352 7.6352 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 0.9575 0.9575 0.3686 0.3686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1669-0.1718 ( 20615 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8778 -34.8778 -34.8771 -34.8771 -32.5757 -32.5757 -32.5749 -32.5749 -31.8942 -31.8942 -31.8940 -31.8940 -15.3161 -15.3161 -15.2922 -15.2922 -14.9634 -14.9634 -14.9532 -14.9532 -12.7318 -12.7318 -12.6902 -12.6902 -12.5691 -12.5691 -12.5611 -12.5611 -11.9180 -11.9180 -11.6294 -11.6294 -11.4462 -11.4462 -11.3971 -11.3971 -11.2990 -11.2990 -11.2032 -11.2032 -11.1021 -11.1021 -11.0759 -11.0759 -9.2757 -9.2757 -9.2152 -9.2152 -3.6285 -3.6285 -3.5985 -3.5985 -3.5001 -3.5001 -3.4135 -3.4135 -2.9998 -2.9998 -2.9042 -2.9042 -2.1762 -2.1762 -2.0606 -2.0606 -2.0412 -2.0412 -1.9822 -1.9822 -1.8739 -1.8739 -1.8327 -1.8327 -1.3044 -1.3044 -1.2646 -1.2646 -1.0871 -1.0871 -1.0719 -1.0719 -0.9494 -0.9494 -0.6475 -0.6475 -0.5421 -0.5421 -0.5070 -0.5070 -0.4137 -0.4137 -0.3573 -0.3573 -0.3071 -0.3071 -0.2214 -0.2214 -0.1810 -0.1810 -0.1176 -0.1176 0.0505 0.0505 0.1272 0.1272 0.1814 0.1814 0.3975 0.3975 0.4800 0.4800 0.5103 0.5103 0.5723 0.5723 0.6392 0.6392 0.6649 0.6649 0.8177 0.8177 0.8859 0.8859 0.9582 0.9582 1.0254 1.0254 1.1142 1.1142 1.2043 1.2043 1.2749 1.2749 1.3381 1.3381 1.3872 1.3872 1.5355 1.5355 1.5598 1.5598 1.7005 1.7005 1.7305 1.7305 3.8088 3.8088 3.9063 3.9063 4.9495 4.9495 4.9771 4.9771 5.1342 5.1342 5.1962 5.1962 5.2226 5.2226 5.3379 5.3379 5.3837 5.3837 5.4388 5.4388 5.5304 5.5304 5.5390 5.5390 6.4248 6.4248 6.4762 6.4762 7.2482 7.2482 7.7254 7.7254 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 0.8834 0.8834 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1669 0.1146 ( 20603 PWs) bands (ev): -58.8081 -58.8081 -58.8080 -58.8080 -34.8778 -34.8778 -34.8771 -34.8771 -32.5757 -32.5757 -32.5749 -32.5749 -31.8942 -31.8942 -31.8940 -31.8940 -15.3167 -15.3167 -15.2920 -15.2920 -14.9633 -14.9633 -14.9529 -14.9529 -12.7319 -12.7319 -12.6901 -12.6901 -12.5693 -12.5693 -12.5587 -12.5587 -11.9216 -11.9216 -11.6288 -11.6288 -11.4458 -11.4458 -11.3979 -11.3979 -11.3092 -11.3092 -11.1923 -11.1923 -11.1013 -11.1013 -11.0759 -11.0759 -9.2840 -9.2840 -9.2064 -9.2064 -3.6397 -3.6397 -3.5870 -3.5870 -3.4950 -3.4950 -3.4166 -3.4166 -2.9972 -2.9972 -2.9391 -2.9391 -2.1821 -2.1821 -2.0517 -2.0517 -2.0387 -2.0387 -1.9704 -1.9704 -1.8887 -1.8887 -1.8333 -1.8333 -1.2920 -1.2920 -1.2467 -1.2467 -1.1234 -1.1234 -1.0446 -1.0446 -0.7968 -0.7968 -0.6827 -0.6827 -0.6484 -0.6484 -0.5346 -0.5346 -0.4118 -0.4118 -0.3488 -0.3488 -0.3056 -0.3056 -0.2323 -0.2323 -0.2031 -0.2031 -0.0749 -0.0749 0.0399 0.0399 0.1908 0.1908 0.2382 0.2382 0.3110 0.3110 0.3849 0.3849 0.5460 0.5460 0.6350 0.6350 0.6720 0.6720 0.6990 0.6990 0.8009 0.8009 0.8728 0.8728 0.9657 0.9657 1.0692 1.0692 1.1082 1.1082 1.2069 1.2069 1.2361 1.2361 1.3387 1.3387 1.3553 1.3553 1.4998 1.4998 1.5582 1.5582 1.6203 1.6203 1.7852 1.7852 3.8414 3.8414 3.8812 3.8812 4.9442 4.9442 4.9921 4.9921 5.1283 5.1283 5.1871 5.1871 5.2229 5.2229 5.2997 5.2997 5.3434 5.3434 5.4609 5.4609 5.5371 5.5371 5.5868 5.5868 6.4343 6.4343 6.5217 6.5217 7.2440 7.2440 7.7233 7.7233 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 0.4094 0.4094 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1669-0.4583 ( 20603 PWs) bands (ev): -58.8081 -58.8081 -58.8079 -58.8079 -34.8778 -34.8778 -34.8771 -34.8771 -32.5757 -32.5757 -32.5749 -32.5749 -31.8942 -31.8942 -31.8940 -31.8940 -15.3155 -15.3155 -15.2931 -15.2931 -14.9639 -14.9639 -14.9523 -14.9523 -12.7320 -12.7320 -12.6927 -12.6927 -12.5669 -12.5669 -12.5584 -12.5584 -11.9203 -11.9203 -11.6294 -11.6294 -11.4458 -11.4458 -11.3984 -11.3984 -11.3113 -11.3113 -11.1926 -11.1926 -11.1045 -11.1045 -11.0709 -11.0709 -9.2705 -9.2705 -9.2202 -9.2202 -3.6262 -3.6262 -3.5932 -3.5932 -3.4943 -3.4943 -3.4166 -3.4166 -2.9922 -2.9922 -2.9519 -2.9519 -2.1728 -2.1728 -2.0540 -2.0540 -2.0277 -2.0277 -1.9807 -1.9807 -1.8873 -1.8873 -1.8431 -1.8431 -1.3418 -1.3418 -1.2417 -1.2417 -1.0886 -1.0886 -1.0537 -1.0537 -0.8778 -0.8778 -0.7144 -0.7144 -0.5619 -0.5619 -0.5324 -0.5324 -0.4310 -0.4310 -0.3341 -0.3341 -0.2786 -0.2786 -0.1375 -0.1375 -0.1015 -0.1015 -0.0205 -0.0205 0.0026 0.0026 0.0643 0.0643 0.2194 0.2194 0.2713 0.2713 0.4614 0.4614 0.5204 0.5204 0.5539 0.5539 0.6818 0.6818 0.6935 0.6935 0.8143 0.8143 0.8862 0.8862 0.9331 0.9331 1.0605 1.0605 1.1352 1.1352 1.1984 1.1984 1.2171 1.2171 1.3198 1.3198 1.3634 1.3634 1.5131 1.5131 1.5891 1.5891 1.6209 1.6209 1.7865 1.7865 3.8127 3.8127 3.9047 3.9047 4.9492 4.9492 4.9820 4.9820 5.1265 5.1265 5.1597 5.1597 5.2060 5.2060 5.2885 5.2885 5.4027 5.4027 5.4530 5.4530 5.5435 5.5435 5.5932 5.5932 6.4115 6.4115 6.5547 6.5547 7.2573 7.2573 7.7204 7.7204 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 0.8505 0.8505 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.8364 ev ! total energy = -870.82044903 Ry Harris-Foulkes estimate = -870.82044903 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -411.88808547 Ry hartree contribution = 256.62288954 Ry xc contribution = -217.60617609 Ry ewald contribution = -497.94785514 Ry smearing contrib. (-TS) = -0.00122188 Ry convergence has been achieved in 15 iterations Writing output data file MoSeCl7O.save init_run : 16.32s CPU 16.53s WALL ( 1 calls) electrons : 719.24s CPU 725.09s WALL ( 1 calls) Called by init_run: wfcinit : 14.92s CPU 15.02s WALL ( 1 calls) potinit : 0.23s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 612.23s CPU 615.15s WALL ( 15 calls) sum_band : 101.34s CPU 102.98s WALL ( 15 calls) v_of_rho : 0.41s CPU 0.41s WALL ( 16 calls) v_h : 0.05s CPU 0.04s WALL ( 16 calls) v_xc : 0.36s CPU 0.37s WALL ( 16 calls) newd : 4.73s CPU 6.01s WALL ( 16 calls) mix_rho : 0.38s CPU 0.38s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.97s WALL ( 589 calls) cegterg : 595.00s CPU 597.82s WALL ( 285 calls) Called by sum_band: sum_band:bec : 6.04s CPU 6.08s WALL ( 285 calls) addusdens : 2.27s CPU 3.39s WALL ( 15 calls) Called by *egterg: h_psi : 450.56s CPU 453.28s WALL ( 950 calls) s_psi : 29.28s CPU 29.18s WALL ( 950 calls) g_psi : 0.25s CPU 0.26s WALL ( 646 calls) cdiaghg : 85.92s CPU 86.17s WALL ( 931 calls) cegterg:over : 16.56s CPU 16.54s WALL ( 646 calls) cegterg:upda : 10.37s CPU 10.34s WALL ( 646 calls) cegterg:last : 5.21s CPU 5.21s WALL ( 285 calls) cdiaghg:chol : 3.00s CPU 3.08s WALL ( 931 calls) cdiaghg:inve : 2.37s CPU 2.40s WALL ( 931 calls) cdiaghg:para : 7.47s CPU 7.53s WALL ( 1862 calls) Called by h_psi: h_psi:vloc : 397.98s CPU 400.59s WALL ( 950 calls) h_psi:vnl : 51.85s CPU 51.94s WALL ( 950 calls) add_vuspsi : 24.34s CPU 24.31s WALL ( 950 calls) General routines calbec : 38.83s CPU 38.94s WALL ( 1235 calls) fft : 1.36s CPU 1.40s WALL ( 480 calls) ffts : 0.27s CPU 0.25s WALL ( 124 calls) fftw : 466.47s CPU 469.49s WALL ( 606764 calls) interpolate : 0.60s CPU 0.60s WALL ( 124 calls) Parallel routines fft_scatter : 371.22s CPU 373.78s WALL ( 607368 calls) PWSCF : 12m42.33s CPU 12m51.88s WALL This run was terminated on: 10:18: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=