Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:58:58 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 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 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 109 67 18 7255 3504 504 Max 110 68 19 7264 3534 509 Sum 3949 2433 671 261323 126665 18203 bravais-lattice index = 14 lattice parameter (alat) = 11.1109 a.u. unit-cell volume = 2652.8643 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 11.110852 celldm(2)= 1.244232 celldm(3)= 1.554431 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.244232 0.000000 ) a(3) = ( 0.000000 0.000000 1.554431 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.803709 -0.000000 ) b(3) = ( 0.000000 0.000000 0.643322 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7772157 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7772157 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2144407), wk = 0.0333333 k( 3) = ( 0.0000000 0.2009271 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2009271 0.2144407), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4018543 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4018543 0.2144407), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2144407), wk = 0.0666667 k( 9) = ( 0.2000000 0.2009271 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2009271 0.2144407), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4018543 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4018543 0.2144407), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2144407), wk = 0.0666667 k( 15) = ( 0.4000000 0.2009271 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2009271 0.2144407), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4018543 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4018543 0.2144407), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 261323 G-vectors FFT dimensions: ( 64, 80, 100) Smooth grid: 126665 G-vectors FFT dimensions: ( 54, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.61 Mb ( 890, 192) NL pseudopotentials 2.66 Mb ( 445, 392) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.06 Mb ( 7258) G-vector shells 0.03 Mb ( 3644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.43 Mb ( 890, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.30 Mb ( 392, 2, 192) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.99207, renormalised to 160.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 34.0 secs total energy = -1090.97801810 Ry Harris-Foulkes estimate = -1099.23833579 Ry estimated scf accuracy < 10.58494055 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 4.1 total cpu time spent up to now is 73.3 secs total energy = -1085.35240793 Ry Harris-Foulkes estimate = -1107.66886885 Ry estimated scf accuracy < 71.62095358 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 4.0 total cpu time spent up to now is 109.5 secs total energy = -1096.48200225 Ry Harris-Foulkes estimate = -1098.27525081 Ry estimated scf accuracy < 5.36644460 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 127.5 secs total energy = -1096.71818273 Ry Harris-Foulkes estimate = -1096.95637273 Ry estimated scf accuracy < 1.02385051 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 5.5 total cpu time spent up to now is 168.7 secs total energy = -1097.16141990 Ry Harris-Foulkes estimate = -1097.26905372 Ry estimated scf accuracy < 0.50420550 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 1.1 total cpu time spent up to now is 186.7 secs total energy = -1097.11634132 Ry Harris-Foulkes estimate = -1097.18020660 Ry estimated scf accuracy < 0.21277113 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.9 total cpu time spent up to now is 219.3 secs total energy = -1097.16506496 Ry Harris-Foulkes estimate = -1097.17252742 Ry estimated scf accuracy < 0.04745354 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.97E-05, avg # of iterations = 4.9 total cpu time spent up to now is 243.3 secs total energy = -1097.15571851 Ry Harris-Foulkes estimate = -1097.17638844 Ry estimated scf accuracy < 0.06136713 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 3.2 total cpu time spent up to now is 264.4 secs total energy = -1097.16157204 Ry Harris-Foulkes estimate = -1097.16409425 Ry estimated scf accuracy < 0.00818810 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 7.5 total cpu time spent up to now is 307.8 secs total energy = -1097.16399822 Ry Harris-Foulkes estimate = -1097.16461214 Ry estimated scf accuracy < 0.00190694 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.2 total cpu time spent up to now is 327.0 secs total energy = -1097.16408426 Ry Harris-Foulkes estimate = -1097.16418926 Ry estimated scf accuracy < 0.00036870 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 5.4 total cpu time spent up to now is 363.3 secs total energy = -1097.16424590 Ry Harris-Foulkes estimate = -1097.16426752 Ry estimated scf accuracy < 0.00013581 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 1.2 total cpu time spent up to now is 381.1 secs total energy = -1097.16422535 Ry Harris-Foulkes estimate = -1097.16425233 Ry estimated scf accuracy < 0.00007276 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 3.5 total cpu time spent up to now is 407.2 secs total energy = -1097.16424144 Ry Harris-Foulkes estimate = -1097.16424276 Ry estimated scf accuracy < 0.00000507 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 4.3 total cpu time spent up to now is 435.2 secs total energy = -1097.16424182 Ry Harris-Foulkes estimate = -1097.16424281 Ry estimated scf accuracy < 0.00000318 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.2 total cpu time spent up to now is 454.6 secs total energy = -1097.16424202 Ry Harris-Foulkes estimate = -1097.16424216 Ry estimated scf accuracy < 0.00000046 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 488.4 secs total energy = -1097.16424229 Ry Harris-Foulkes estimate = -1097.16424235 Ry estimated scf accuracy < 0.00000026 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 total cpu time spent up to now is 506.4 secs total energy = -1097.16424226 Ry Harris-Foulkes estimate = -1097.16424230 Ry estimated scf accuracy < 0.00000008 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 538.4 secs total energy = -1097.16424230 Ry Harris-Foulkes estimate = -1097.16424231 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 556.3 secs total energy = -1097.16424229 Ry Harris-Foulkes estimate = -1097.16424230 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-12, avg # of iterations = 4.0 total cpu time spent up to now is 589.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15865 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5798 -58.5798 -58.5797 -58.5797 -34.9836 -34.9836 -34.9835 -34.9835 -34.8027 -34.8027 -34.8026 -34.8026 -32.6910 -32.6910 -32.6908 -32.6908 -32.5340 -32.5340 -32.5337 -32.5337 -32.2225 -32.2225 -32.2225 -32.2225 -31.7950 -31.7950 -31.7948 -31.7948 -15.0399 -15.0399 -14.9062 -14.9062 -14.5031 -14.5031 -14.4864 -14.4864 -14.4016 -14.4016 -14.3174 -14.3174 -14.2680 -14.2680 -14.2373 -14.2373 -13.9972 -13.9972 -13.9805 -13.9805 -13.5359 -13.5359 -13.5278 -13.5278 -13.1458 -13.1458 -13.1446 -13.1446 -12.9303 -12.9303 -12.9235 -12.9235 -3.1532 -3.1532 -3.0882 -3.0882 -2.9180 -2.9180 -2.7268 -2.7268 -2.5931 -2.5931 -2.5659 -2.5659 -2.5452 -2.5452 -2.5173 -2.5173 -2.2833 -2.2833 -2.1799 -2.1799 -2.1316 -2.1316 -2.0746 -2.0746 -1.7926 -1.7926 -1.7689 -1.7689 -1.7310 -1.7310 -1.3132 -1.3132 -0.9875 -0.9875 -0.9323 -0.9323 -0.8813 -0.8813 -0.7383 -0.7383 -0.5908 -0.5908 -0.5853 -0.5853 -0.4028 -0.4028 -0.1931 -0.1931 -0.1024 -0.1024 0.1094 0.1094 0.1288 0.1288 0.3677 0.3677 0.5919 0.5919 0.6340 0.6340 0.7038 0.7038 0.7912 0.7912 0.8017 0.8017 0.9418 0.9418 1.0512 1.0512 1.1550 1.1550 1.2041 1.2041 1.2249 1.2249 1.3746 1.3746 1.4228 1.4228 1.5057 1.5057 1.6515 1.6515 1.8821 1.8821 1.9734 1.9734 2.1135 2.1135 2.1630 2.1630 2.3995 2.3995 2.5869 2.5869 5.4546 5.4546 5.6117 5.6117 5.6422 5.6422 5.7833 5.7833 6.3093 6.3093 6.5517 6.5517 6.8232 6.8232 6.9275 6.9275 7.1579 7.1579 7.1764 7.1764 7.4127 7.4127 7.6952 7.6952 7.7617 7.7617 8.0995 8.0995 8.1174 8.1174 8.1675 8.1675 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2144 ( 15857 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5798 -58.5798 -58.5798 -58.5798 -34.9836 -34.9836 -34.9836 -34.9836 -34.8026 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6909 -32.6909 -32.5339 -32.5339 -32.5338 -32.5338 -32.2225 -32.2225 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7949 -15.0042 -15.0042 -14.9356 -14.9356 -14.5224 -14.5224 -14.5063 -14.5063 -14.3623 -14.3623 -14.3264 -14.3264 -14.2641 -14.2641 -14.2497 -14.2497 -13.9891 -13.9891 -13.9808 -13.9808 -13.5307 -13.5307 -13.5264 -13.5264 -13.1472 -13.1472 -13.1465 -13.1465 -12.9287 -12.9287 -12.9253 -12.9253 -3.0768 -3.0768 -3.0356 -3.0356 -2.8887 -2.8887 -2.8063 -2.8063 -2.6764 -2.6764 -2.6591 -2.6591 -2.4488 -2.4488 -2.4287 -2.4287 -2.2811 -2.2811 -2.2640 -2.2640 -2.1717 -2.1717 -2.1457 -2.1457 -1.7189 -1.7189 -1.6896 -1.6896 -1.6815 -1.6815 -1.4583 -1.4583 -0.9905 -0.9905 -0.9787 -0.9787 -0.8392 -0.8392 -0.7014 -0.7014 -0.6762 -0.6762 -0.5894 -0.5894 -0.3800 -0.3800 -0.2531 -0.2531 0.0174 0.0174 0.2071 0.2071 0.2403 0.2403 0.2767 0.2767 0.5445 0.5445 0.6234 0.6234 0.6588 0.6588 0.7346 0.7346 0.8662 0.8662 0.9494 0.9494 1.0419 1.0419 1.0974 1.0974 1.2055 1.2055 1.2297 1.2297 1.4454 1.4454 1.4584 1.4584 1.4750 1.4750 1.5297 1.5297 1.9791 1.9791 2.0217 2.0217 2.0928 2.0928 2.1143 2.1143 2.4602 2.4602 2.5504 2.5504 5.4697 5.4697 5.5566 5.5566 5.7665 5.7665 6.0096 6.0096 6.0823 6.0823 6.4018 6.4018 6.8755 6.8755 6.9134 6.9134 7.2800 7.2800 7.3415 7.3415 7.4355 7.4355 7.6108 7.6108 7.9556 7.9556 8.0220 8.0220 8.0679 8.0679 8.0865 8.0865 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009-0.0000 ( 15859 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5798 -58.5798 -58.5797 -58.5797 -34.9836 -34.9836 -34.9836 -34.9835 -34.8027 -34.8027 -34.8026 -34.8026 -32.6909 -32.6909 -32.6908 -32.6908 -32.5340 -32.5340 -32.5337 -32.5337 -32.2226 -32.2226 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7948 -15.0260 -15.0252 -14.9141 -14.9117 -14.5102 -14.5054 -14.4982 -14.4962 -14.4000 -14.3993 -14.3173 -14.3167 -14.2685 -14.2682 -14.2370 -14.2360 -13.9892 -13.9839 -13.9809 -13.9809 -13.5497 -13.5445 -13.5358 -13.5307 -13.1456 -13.1412 -13.1384 -13.1327 -12.9300 -12.9297 -12.9242 -12.9242 -3.1257 -3.1202 -3.0717 -3.0675 -2.9101 -2.9089 -2.7440 -2.7318 -2.6956 -2.6865 -2.6066 -2.5793 -2.5664 -2.5641 -2.4550 -2.4545 -2.2258 -2.2250 -2.1753 -2.1708 -2.1650 -2.1472 -2.0323 -2.0156 -1.8077 -1.8057 -1.7606 -1.7567 -1.7060 -1.6937 -1.2982 -1.2969 -1.0861 -1.0775 -0.9373 -0.9265 -0.8364 -0.8187 -0.8102 -0.8087 -0.6894 -0.6893 -0.6737 -0.6687 -0.3131 -0.2717 -0.1630 -0.1610 0.0460 0.0502 0.0895 0.0998 0.1107 0.1251 0.3244 0.3381 0.4608 0.4869 0.5069 0.5275 0.6539 0.6615 0.8182 0.8359 0.8636 0.8798 0.9605 0.9860 1.0300 1.0363 1.1862 1.1997 1.2171 1.2250 1.2594 1.2612 1.3184 1.3210 1.4892 1.4953 1.5432 1.5455 1.6072 1.6081 1.9087 1.9123 1.9717 1.9736 2.1398 2.1476 2.2116 2.2144 2.3498 2.3511 2.5688 2.5703 5.3815 5.3955 5.5786 5.5946 5.6601 5.6665 5.9496 5.9605 6.3900 6.3971 6.5062 6.5200 6.8265 6.8355 6.8590 6.8806 7.1214 7.1288 7.2633 7.3115 7.5179 7.5230 7.6331 7.6354 7.8581 7.8726 7.9198 7.9506 8.0811 8.0844 8.1215 8.1331 occupation numbers 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2009 0.2144 ( 15865 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5798 -58.5798 -58.5798 -58.5798 -34.9836 -34.9836 -34.9836 -34.9835 -34.8027 -34.8027 -34.8026 -34.8026 -32.6909 -32.6909 -32.6909 -32.6909 -32.5339 -32.5339 -32.5338 -32.5338 -32.2225 -32.2225 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7949 -14.9971 -14.9966 -14.9402 -14.9394 -14.5211 -14.5154 -14.5035 -14.4988 -14.3721 -14.3668 -14.3317 -14.3266 -14.2645 -14.2644 -14.2496 -14.2491 -13.9902 -13.9887 -13.9825 -13.9815 -13.5420 -13.5371 -13.5351 -13.5300 -13.1440 -13.1402 -13.1401 -13.1356 -12.9285 -12.9284 -12.9257 -12.9256 -3.1008 -3.0971 -3.0433 -3.0374 -2.8848 -2.8836 -2.8114 -2.8090 -2.7202 -2.7181 -2.6120 -2.6087 -2.4493 -2.4464 -2.3960 -2.3915 -2.2844 -2.2786 -2.2646 -2.2643 -2.1533 -2.1391 -2.0979 -2.0953 -1.7094 -1.7093 -1.6824 -1.6768 -1.6686 -1.6660 -1.4367 -1.4357 -1.1002 -1.0927 -1.0281 -1.0254 -0.7993 -0.7925 -0.7735 -0.7630 -0.7086 -0.7054 -0.6805 -0.6735 -0.2912 -0.2613 -0.1216 -0.1020 -0.0799 -0.0716 0.1179 0.1231 0.1521 0.1733 0.2561 0.2725 0.5258 0.5435 0.6589 0.6718 0.7030 0.7062 0.7323 0.7599 0.8509 0.8652 0.9298 0.9312 1.0182 1.0202 1.1164 1.1165 1.1835 1.1855 1.2949 1.3053 1.3945 1.3975 1.4782 1.4891 1.4992 1.5045 1.5712 1.5754 2.0015 2.0017 2.0266 2.0281 2.1127 2.1184 2.1358 2.1358 2.4398 2.4408 2.5364 2.5378 5.4659 5.4746 5.5913 5.5946 5.7976 5.8023 6.0232 6.0244 6.1420 6.1451 6.3308 6.3405 6.8660 6.8696 6.9060 6.9121 7.2666 7.2679 7.3409 7.3501 7.4620 7.4699 7.5177 7.5328 7.9297 7.9404 8.0019 8.0127 8.0386 8.0587 8.1645 8.1778 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4019 0.0000 ( 15880 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5799 -58.5799 -58.5798 -58.5798 -34.9836 -34.9836 -34.9836 -34.9836 -34.8027 -34.8027 -34.8026 -34.8026 -32.6910 -32.6910 -32.6908 -32.6908 -32.5340 -32.5340 -32.5337 -32.5337 -32.2226 -32.2226 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7949 -15.0081 -15.0081 -14.9226 -14.9226 -14.5154 -14.5154 -14.5052 -14.5052 -14.3968 -14.3968 -14.3172 -14.3172 -14.2686 -14.2686 -14.2359 -14.2359 -13.9823 -13.9823 -13.9747 -13.9747 -13.5582 -13.5582 -13.5388 -13.5388 -13.1393 -13.1393 -13.1287 -13.1287 -12.9292 -12.9292 -12.9251 -12.9251 -3.0721 -3.0721 -3.0580 -3.0580 -2.9001 -2.9001 -2.7956 -2.7956 -2.7259 -2.7259 -2.6573 -2.6573 -2.5640 -2.5640 -2.3705 -2.3705 -2.2369 -2.2369 -2.1681 -2.1681 -2.0856 -2.0856 -2.0281 -2.0281 -1.8087 -1.8087 -1.7370 -1.7370 -1.6573 -1.6573 -1.2822 -1.2822 -1.2725 -1.2725 -0.9910 -0.9910 -0.7651 -0.7651 -0.7625 -0.7625 -0.7420 -0.7420 -0.7107 -0.7107 -0.2365 -0.2365 -0.0424 -0.0424 -0.0017 -0.0017 0.0213 0.0213 0.2703 0.2703 0.2859 0.2859 0.4174 0.4174 0.4650 0.4650 0.5142 0.5142 0.7838 0.7838 0.9629 0.9629 0.9877 0.9877 1.0262 1.0262 1.1829 1.1829 1.1890 1.1890 1.4186 1.4186 1.4338 1.4338 1.4702 1.4702 1.4906 1.4906 1.5230 1.5230 1.9420 1.9420 2.1050 2.1050 2.1203 2.1203 2.1767 2.1767 2.3425 2.3425 2.5472 2.5472 5.3481 5.3481 5.5576 5.5576 5.6995 5.6995 6.1581 6.1581 6.3970 6.3970 6.4289 6.4289 6.8460 6.8460 6.9155 6.9155 7.1804 7.1804 7.3818 7.3818 7.4616 7.4616 7.6109 7.6109 7.7237 7.7237 7.9533 7.9533 8.0397 8.0397 8.1678 8.1678 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4019 0.2144 ( 15820 PWs) bands (ev): -58.7044 -58.7044 -58.7044 -58.7044 -58.5797 -58.5797 -58.5797 -58.5797 -34.9835 -34.9835 -34.9835 -34.9835 -34.8026 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6908 -32.6908 -32.5339 -32.5339 -32.5337 -32.5337 -32.2225 -32.2225 -32.2224 -32.2224 -31.7950 -31.7950 -31.7949 -31.7949 -14.9880 -14.9880 -14.9455 -14.9455 -14.5070 -14.5070 -14.5032 -14.5032 -14.3760 -14.3760 -14.3323 -14.3323 -14.2647 -14.2647 -14.2491 -14.2491 -13.9890 -13.9890 -13.9841 -13.9841 -13.5481 -13.5481 -13.5386 -13.5386 -13.1360 -13.1360 -13.1307 -13.1307 -12.9281 -12.9281 -12.9261 -12.9261 -3.0899 -3.0899 -3.0841 -3.0841 -2.8802 -2.8802 -2.8135 -2.8135 -2.6855 -2.6855 -2.6363 -2.6363 -2.4476 -2.4476 -2.3605 -2.3605 -2.2755 -2.2755 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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 k = 0.2000-0.0000 0.2144 ( 15858 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5798 -58.5798 -58.5798 -58.5798 -34.9836 -34.9836 -34.9836 -34.9836 -34.8027 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6909 -32.6909 -32.5339 -32.5339 -32.5338 -32.5338 -32.2225 -32.2225 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7949 -14.9917 -14.9889 -14.9354 -14.9340 -14.5241 -14.5193 -14.5141 -14.5053 -14.3746 -14.3551 -14.3199 -14.3119 -14.2944 -14.2793 -14.2413 -14.2378 -13.9898 -13.9890 -13.9839 -13.9820 -13.5346 -13.5334 -13.5297 -13.5286 -13.1310 -13.1309 -13.1212 -13.1203 -12.9563 -12.9529 -12.9419 -12.9390 -3.0785 -3.0774 -3.0564 -3.0539 -2.8090 -2.8005 -2.7895 -2.7852 -2.6631 -2.6558 -2.6534 -2.6372 -2.5783 -2.5507 -2.4257 -2.4185 -2.3085 -2.2957 -2.2440 -2.2331 -2.1374 -2.1357 -2.0882 -2.0811 -1.7120 -1.7036 -1.6153 -1.6131 -1.6117 -1.6064 -1.4686 -1.4684 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2009-0.0000 ( 15855 PWs) bands (ev): -58.7045 -58.7045 -58.7044 -58.7044 -58.5798 -58.5798 -58.5797 -58.5797 -34.9836 -34.9836 -34.9835 -34.9835 -34.8027 -34.8026 -34.8026 -34.8026 -32.6910 -32.6909 -32.6909 -32.6908 -32.5340 -32.5339 -32.5337 -32.5337 -32.2226 -32.2225 -32.2225 -32.2225 -31.7951 -31.7950 -31.7949 -31.7949 -15.0110 -15.0075 -14.9195 -14.9177 -14.5108 -14.5070 -14.4990 -14.4950 -14.4089 -14.3770 -14.3202 -14.3105 -14.2976 -14.2666 -14.2405 -14.2340 -13.9876 -13.9839 -13.9825 -13.9801 -13.5455 -13.5433 -13.5343 -13.5321 -13.1311 -13.1242 -13.1183 -13.1119 -12.9584 -12.9527 -12.9439 -12.9391 -3.1252 -3.1201 -3.0866 -3.0844 -2.8345 -2.8162 -2.7622 -2.7479 -2.7131 -2.6994 -2.6525 -2.6389 -2.5299 -2.5032 -2.4155 -2.4070 -2.2921 -2.2709 -2.2376 -2.2338 -2.1312 -2.1126 -1.9695 -1.9615 -1.8039 -1.8019 -1.6686 -1.6658 -1.6381 -1.6287 -1.3439 -1.3378 -1.1864 -1.1740 -1.0543 -1.0370 -0.8860 -0.8806 -0.7707 -0.7609 -0.6620 -0.6392 -0.6089 -0.5992 -0.3829 -0.3695 -0.2109 -0.1945 -0.0937 -0.0601 0.1678 0.1695 0.2048 0.2189 0.2916 0.3022 0.4724 0.4839 0.6110 0.6350 0.6534 0.6699 0.6987 0.7127 0.7485 0.7672 0.9476 0.9697 1.0059 1.0187 1.1192 1.1281 1.2077 1.2177 1.3188 1.3328 1.3460 1.3566 1.4497 1.4546 1.5282 1.5325 1.7071 1.7201 1.9548 1.9559 2.0244 2.0311 2.1158 2.1217 2.1948 2.1986 2.3498 2.3553 2.4425 2.4503 5.5642 5.5730 5.6704 5.7072 5.7888 5.8065 6.1061 6.1199 6.3778 6.3962 6.4384 6.4504 6.7152 6.7360 6.8234 6.8310 7.2147 7.2361 7.3522 7.3769 7.5144 7.5278 7.5835 7.6129 7.6454 7.6702 7.8337 7.8412 8.2091 8.2166 8.2298 8.2426 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 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k = 0.2000 0.2009 0.2144 ( 15835 PWs) bands (ev): -58.7044 -58.7044 -58.7044 -58.7044 -58.5797 -58.5797 -58.5797 -58.5797 -34.9836 -34.9835 -34.9835 -34.9835 -34.8026 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6908 -32.6908 -32.5339 -32.5338 -32.5338 -32.5338 -32.2225 -32.2225 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7949 -14.9859 -14.9832 -14.9390 -14.9378 -14.5206 -14.5150 -14.5073 -14.5032 -14.3833 -14.3607 -14.3255 -14.3128 -14.2957 -14.2799 -14.2413 -14.2373 -13.9891 -13.9869 -13.9846 -13.9825 -13.5387 -13.5366 -13.5330 -13.5308 -13.1298 -13.1262 -13.1172 -13.1139 -12.9570 -12.9541 -12.9428 -12.9404 -3.1076 -3.1042 -3.0505 -3.0456 -2.8185 -2.8158 -2.8011 -2.7872 -2.7058 -2.6911 -2.6356 -2.6114 -2.5372 -2.5168 -2.4215 -2.4112 -2.3213 -2.3074 -2.2145 -2.2032 -2.1264 -2.1109 -2.0656 -2.0614 -1.7027 -1.6932 -1.6304 -1.6272 -1.5884 -1.5795 -1.4416 -1.4392 -1.1993 -1.1889 -1.1144 -1.1083 -0.8767 -0.8596 -0.8147 -0.8042 -0.6691 -0.6593 -0.6114 -0.6015 -0.3344 -0.3070 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0.3413 0.3503 0.4453 0.4745 0.5723 0.5742 0.6274 0.6353 0.7248 0.7380 0.7544 0.7771 0.8722 0.8758 1.0045 1.0107 1.1397 1.1549 1.2511 1.2815 1.3179 1.3378 1.3397 1.3449 1.4670 1.4725 1.5245 1.5270 1.6835 1.7042 1.9777 1.9794 2.0499 2.0614 2.1222 2.1303 2.1771 2.1880 2.3298 2.3352 2.4379 2.4457 5.5632 5.5765 5.6625 5.6919 5.7510 5.7684 6.1232 6.1243 6.4700 6.4763 6.5034 6.5359 6.7626 6.7718 6.7798 6.7851 7.1710 7.1878 7.2782 7.2831 7.5325 7.5579 7.5988 7.6307 7.6681 7.6697 7.8903 7.8933 8.1778 8.1916 8.2042 8.2156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4019 0.2144 ( 15830 PWs) bands (ev): -58.7044 -58.7044 -58.7044 -58.7044 -58.5797 -58.5797 -58.5797 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0.7446 0.7514 0.8258 0.8303 0.8537 0.8617 0.9216 0.9376 1.0699 1.0948 1.2461 1.2627 1.2833 1.2888 1.3785 1.3814 1.4833 1.4885 1.6044 1.6125 1.6591 1.6761 2.0180 2.0191 2.0678 2.0751 2.1035 2.1070 2.1358 2.1438 2.3887 2.3927 2.4351 2.4408 5.6932 5.7009 5.7215 5.7368 5.8977 5.9077 6.0396 6.0517 6.2978 6.3056 6.3112 6.3346 6.7855 6.7882 6.8126 6.8156 7.2690 7.2703 7.3297 7.3559 7.5464 7.5590 7.5655 7.5834 7.6446 7.6461 7.8604 7.8675 8.0535 8.0639 8.1136 8.1326 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 15871 PWs) bands (ev): -58.7045 -58.7045 -58.7045 -58.7045 -58.5798 -58.5798 -58.5798 -58.5798 -34.9836 -34.9836 -34.9836 -34.9836 -34.8027 -34.8027 -34.8026 -34.8026 -32.6910 -32.6909 -32.6909 -32.6909 -32.5339 -32.5338 -32.5338 -32.5338 -32.2226 -32.2226 -32.2226 -32.2225 -31.7951 -31.7950 -31.7950 -31.7949 -14.9784 -14.9739 -14.9360 -14.9335 -14.5137 -14.5107 -14.5057 -14.5003 -14.3833 -14.3512 -14.3416 -14.3275 -14.2894 -14.2583 -14.2574 -14.2425 -13.9887 -13.9835 -13.9814 -13.9794 -13.5432 -13.5417 -13.5394 -13.5392 -13.0848 -13.0834 -13.0702 -13.0664 -13.0085 -13.0032 -12.9898 -12.9856 -3.1357 -3.1320 -3.1274 -3.1244 -2.7725 -2.7672 -2.7335 -2.7138 -2.6958 -2.6755 -2.5650 -2.5567 -2.5140 -2.4962 -2.4915 -2.4761 -2.2739 -2.2678 -2.1484 -2.1474 -2.0596 -2.0550 -1.9796 -1.9696 -1.7863 -1.7848 -1.6915 -1.6892 -1.4816 -1.4722 -1.4228 -1.4047 -1.1950 -1.1885 -1.0561 -1.0448 -1.0325 -1.0243 -0.8644 -0.8518 -0.7599 -0.7563 -0.7367 -0.7336 -0.3842 -0.3483 -0.2217 -0.1753 0.0804 0.1025 0.1223 0.1509 0.1918 0.1944 0.2664 0.2944 0.4097 0.4249 0.4294 0.4583 0.5480 0.5534 0.6405 0.6612 0.7220 0.7245 0.7333 0.7480 1.1096 1.1136 1.1560 1.1635 1.2298 1.2323 1.3473 1.3478 1.4509 1.4538 1.4969 1.4999 1.6729 1.6748 1.9217 1.9319 1.9932 1.9932 2.0036 2.0061 2.1070 2.1084 2.1676 2.1706 2.2599 2.2667 2.3279 2.3329 5.5886 5.5933 5.8506 5.8577 6.2401 6.2498 6.2873 6.2977 6.4954 6.5106 6.5183 6.5215 6.6459 6.6790 6.6842 6.7512 7.0326 7.0429 7.1518 7.1759 7.5323 7.5399 7.5951 7.6287 7.8532 7.8561 7.8721 7.8855 8.2201 8.2503 8.2719 8.2731 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2144 ( 15828 PWs) bands (ev): -58.7045 -58.7045 -58.7044 -58.7044 -58.5798 -58.5798 -58.5797 -58.5797 -34.9836 -34.9836 -34.9835 -34.9835 -34.8026 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6909 -32.6908 -32.5338 -32.5338 -32.5338 -32.5338 -32.2226 -32.2225 -32.2225 -32.2225 -31.7951 -31.7950 -31.7949 -31.7949 -14.9628 -14.9600 -14.9402 -14.9395 -14.5215 -14.5192 -14.5172 -14.5112 -14.3700 -14.3548 -14.3358 -14.3288 -14.2832 -14.2669 -14.2482 -14.2413 -13.9915 -13.9887 -13.9883 -13.9853 -13.5385 -13.5378 -13.5351 -13.5351 -13.0848 -13.0840 -13.0693 -13.0674 -13.0069 -13.0043 -12.9884 -12.9862 -3.0734 -3.0719 -3.0649 -3.0644 -2.7859 -2.7793 -2.7750 -2.7593 -2.6698 -2.6576 -2.5758 -2.5579 -2.5405 -2.5187 -2.4965 -2.4931 -2.3119 -2.3073 -2.2079 -2.2002 -2.0625 -2.0607 -2.0469 -2.0397 -1.6782 -1.6749 -1.5862 -1.5832 -1.4787 -1.4721 -1.4710 -1.4586 -1.2019 -1.1982 -1.1251 -1.1240 -0.9867 -0.9825 -0.9201 -0.9180 -0.8056 -0.8047 -0.7932 -0.7824 -0.2392 -0.2151 -0.1936 -0.1678 -0.0052 0.0038 0.0045 0.0244 0.2393 0.2484 0.2983 0.3004 0.3851 0.3957 0.5091 0.5096 0.6769 0.6997 0.7435 0.7524 0.7817 0.7853 0.8065 0.8091 1.0108 1.0229 1.0609 1.0745 1.2666 1.2704 1.2959 1.2964 1.3639 1.3665 1.3878 1.3879 1.7965 1.8048 1.8757 1.8872 2.0286 2.0317 2.0634 2.0635 2.1112 2.1137 2.1547 2.1571 2.2619 2.2704 2.3003 2.3078 5.7411 5.7495 5.8992 5.9041 6.1704 6.1829 6.2399 6.2411 6.3953 6.4051 6.5297 6.5322 6.6373 6.6503 6.6531 6.6845 7.1519 7.1586 7.2473 7.2701 7.4530 7.4570 7.5614 7.5675 7.6895 7.7160 7.8070 7.8307 8.1405 8.1457 8.2310 8.2389 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2009-0.0000 ( 15842 PWs) bands (ev): -58.7045 -58.7045 -58.7044 -58.7044 -58.5798 -58.5798 -58.5797 -58.5797 -34.9836 -34.9836 -34.9835 -34.9835 -34.8027 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6909 -32.6908 -32.5339 -32.5338 -32.5338 -32.5337 -32.2226 -32.2225 -32.2225 -32.2225 -31.7951 -31.7950 -31.7949 -31.7949 -14.9749 -14.9701 -14.9398 -14.9367 -14.5098 -14.5068 -14.5029 -14.4986 -14.3875 -14.3582 -14.3441 -14.3345 -14.2894 -14.2569 -14.2560 -14.2423 -13.9864 -13.9850 -13.9823 -13.9804 -13.5405 -13.5379 -13.5361 -13.5336 -13.0872 -13.0828 -13.0692 -13.0651 -13.0112 -13.0063 -12.9913 -12.9879 -3.1172 -3.1123 -3.1021 -3.0978 -2.7901 -2.7816 -2.7483 -2.7297 -2.7042 -2.6853 -2.6360 -2.6228 -2.5259 -2.5125 -2.4370 -2.4353 -2.3123 -2.3047 -2.2117 -2.2035 -2.0909 -2.0719 -1.9670 -1.9615 -1.7457 -1.7419 -1.6460 -1.6431 -1.4808 -1.4769 -1.4204 -1.4183 -1.2170 -1.2056 -1.0568 -1.0450 -0.9419 -0.9207 -0.8478 -0.8307 -0.7568 -0.7468 -0.7024 -0.6770 -0.3997 -0.3637 -0.2007 -0.1600 -0.0493 -0.0358 0.0858 0.0861 0.1786 0.1931 0.3175 0.3293 0.4332 0.4406 0.5030 0.5257 0.5797 0.6136 0.6702 0.6883 0.7892 0.7942 0.8193 0.8440 1.0034 1.0157 1.1154 1.1260 1.2272 1.2364 1.2773 1.2831 1.4591 1.4610 1.5129 1.5166 1.6380 1.6450 1.9106 1.9228 1.9768 1.9812 2.0064 2.0095 2.1199 2.1245 2.1556 2.1634 2.2359 2.2433 2.3012 2.3101 5.6469 5.6549 5.8595 5.8881 6.0679 6.0909 6.2467 6.2727 6.4214 6.4313 6.5496 6.5546 6.5926 6.6322 6.7521 6.8018 7.0843 7.1033 7.1913 7.2264 7.4948 7.5322 7.6280 7.6905 7.8221 7.8311 7.9430 7.9455 8.1586 8.1821 8.3153 8.3303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2009 0.2144 ( 15834 PWs) bands (ev): -58.7045 -58.7045 -58.7044 -58.7044 -58.5798 -58.5798 -58.5797 -58.5797 -34.9836 -34.9836 -34.9835 -34.9835 -34.8026 -34.8026 -34.8026 -34.8026 -32.6909 -32.6909 -32.6909 -32.6908 -32.5339 -32.5338 -32.5338 -32.5338 -32.2226 -32.2225 -32.2225 -32.2225 -31.7951 -31.7950 -31.7949 -31.7949 -14.9610 -14.9580 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5.7573 5.9378 5.9502 6.0628 6.0952 6.2390 6.2690 6.3722 6.3850 6.5046 6.5159 6.6180 6.6289 6.6869 6.7154 7.1712 7.1939 7.2788 7.3047 7.4472 7.4667 7.5746 7.5809 7.7271 7.7581 7.8021 7.8225 8.1347 8.1468 8.2415 8.2471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4019 0.0000 ( 15816 PWs) bands (ev): -58.7044 -58.7044 -58.7044 -58.7044 -58.5797 -58.5797 -58.5797 -58.5797 -34.9835 -34.9835 -34.9835 -34.9835 -34.8027 -34.8026 -34.8026 -34.8025 -32.6909 -32.6909 -32.6908 -32.6908 -32.5339 -32.5338 -32.5338 -32.5337 -32.2225 -32.2225 -32.2225 -32.2225 -31.7951 -31.7950 -31.7949 -31.7949 -14.9707 -14.9650 -14.9448 -14.9406 -14.5029 -14.5027 -14.5001 -14.4996 -14.3911 -14.3653 -14.3465 -14.3421 -14.2894 -14.2557 -14.2546 -14.2423 -13.9854 -13.9849 -13.9830 -13.9819 -13.5367 -13.5358 -13.5306 -13.5296 -13.0891 -13.0829 -13.0680 -13.0635 -13.0139 -13.0093 -12.9926 -12.9905 -3.0834 -3.0800 -3.0786 -3.0748 -2.8190 -2.7960 -2.7659 -2.7558 -2.7487 -2.7441 -2.6338 -2.6336 -2.5326 -2.5190 -2.3891 -2.3829 -2.3807 -2.3754 -2.2240 -2.2223 -2.1480 -2.1346 -1.9627 -1.9480 -1.6998 -1.6990 -1.6236 -1.6199 -1.4221 -1.4116 -1.4097 -1.3997 -1.2696 -1.2422 -1.0842 -1.0582 -0.9311 -0.9250 -0.8318 -0.8058 -0.7735 -0.7643 -0.5882 -0.5824 -0.3914 -0.3559 -0.1682 -0.1348 -0.0491 -0.0365 0.0629 0.0920 0.1078 0.1088 0.2373 0.2621 0.4957 0.4978 0.5882 0.6098 0.6705 0.6740 0.7414 0.7600 0.7954 0.8005 0.8586 0.8689 0.9592 0.9645 1.0117 1.0281 1.1970 1.2077 1.2214 1.2292 1.4968 1.5029 1.5291 1.5322 1.6049 1.6100 1.8995 1.9097 1.9690 1.9717 2.0005 2.0039 2.1341 2.1446 2.1504 2.1623 2.2188 2.2237 2.2684 2.2768 5.7887 5.8214 5.8284 5.8397 5.9105 5.9476 6.1184 6.1795 6.4296 6.4716 6.5047 6.5166 6.5718 6.6260 6.7770 6.8302 7.1463 7.1681 7.2380 7.2630 7.4906 7.5458 7.5944 7.6388 7.8405 7.8801 7.9749 7.9777 8.1586 8.1673 8.3305 8.3318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4019 0.2144 ( 15794 PWs) bands (ev): -58.7044 -58.7044 -58.7043 -58.7043 -58.5796 -58.5796 -58.5796 -58.5796 -34.9835 -34.9835 -34.9835 -34.9835 -34.8026 -34.8026 -34.8026 -34.8025 -32.6909 -32.6909 -32.6908 -32.6908 -32.5338 -32.5338 -32.5338 -32.5337 -32.2225 -32.2225 -32.2225 -32.2225 -31.7950 -31.7950 -31.7949 -31.7949 -14.9587 -14.9556 -14.9448 -14.9429 -14.5115 -14.5107 -14.5093 -14.5085 -14.3821 -14.3686 -14.3469 -14.3454 -14.2832 -14.2664 -14.2484 -14.2422 -13.9846 -13.9846 -13.9831 -13.9822 -13.5322 -13.5312 -13.5280 -13.5270 -13.0878 -13.0846 -13.0672 -13.0649 -13.0135 -13.0112 -12.9929 -12.9918 -3.1008 -3.0996 -3.0914 -3.0872 -2.8009 -2.7932 -2.7483 -2.7464 -2.7305 -2.7083 -2.6273 -2.6231 -2.5156 -2.5153 -2.4653 -2.4622 -2.2672 -2.2612 -2.2356 -2.2158 -2.1118 -2.1021 -2.0443 -2.0269 -1.6421 -1.6405 -1.5878 -1.5850 -1.4627 -1.4585 -1.4520 -1.4434 -1.2523 -1.2302 -1.1416 -1.1340 -1.0346 -1.0110 -0.9349 -0.9082 -0.5589 -0.5538 -0.5395 -0.5300 -0.3373 -0.3081 -0.1517 -0.1488 -0.0818 -0.0567 0.0238 0.0277 0.1412 0.1461 0.2683 0.2773 0.4202 0.4258 0.5353 0.5377 0.6552 0.6672 0.7017 0.7133 0.7925 0.7988 0.8251 0.8254 0.9838 0.9875 1.0340 1.0499 1.2050 1.2123 1.2247 1.2269 1.4364 1.4401 1.4904 1.4910 1.7676 1.7728 1.8714 1.8852 2.0136 2.0165 2.0312 2.0391 2.1123 2.1158 2.1330 2.1420 2.2500 2.2581 2.2645 2.2737 5.7893 5.8044 5.8495 5.8624 6.1169 6.1537 6.2138 6.2262 6.3947 6.4101 6.4227 6.4301 6.5972 6.6174 6.6954 6.7355 7.2261 7.2476 7.2930 7.3230 7.4950 7.5214 7.5265 7.5715 7.7790 7.7804 7.8018 7.8070 8.1433 8.1580 8.2533 8.2579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1659 ev ! total energy = -1097.16424230 Ry Harris-Foulkes estimate = -1097.16424230 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -799.58755038 Ry hartree contribution = 455.48293559 Ry xc contribution = -209.88759069 Ry ewald contribution = -543.17203682 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file ZrxMoO4x2.save init_run : 14.86s CPU 9.86s WALL ( 1 calls) electrons : 770.16s CPU 577.66s WALL ( 1 calls) Called by init_run: wfcinit : 13.14s CPU 8.70s WALL ( 1 calls) potinit : 0.22s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 624.29s CPU 499.52s WALL ( 21 calls) sum_band : 134.95s CPU 71.45s WALL ( 21 calls) v_of_rho : 0.52s CPU 0.26s WALL ( 22 calls) v_h : 0.03s CPU 0.02s WALL ( 22 calls) v_xc : 0.49s CPU 0.24s WALL ( 22 calls) newd : 9.79s CPU 6.08s WALL ( 22 calls) mix_rho : 0.54s CPU 0.29s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.71s CPU 1.47s WALL ( 774 calls) cegterg : 596.73s CPU 484.99s WALL ( 378 calls) Called by sum_band: sum_band:bec : 9.50s CPU 4.86s WALL ( 378 calls) addusdens : 6.25s CPU 4.24s WALL ( 21 calls) Called by *egterg: h_psi : 351.28s CPU 244.92s WALL ( 1700 calls) s_psi : 32.51s CPU 29.35s WALL ( 1700 calls) g_psi : 0.67s CPU 0.77s WALL ( 1304 calls) cdiaghg : 127.21s CPU 129.25s WALL ( 1682 calls) cegterg:over : 30.32s CPU 30.29s WALL ( 1304 calls) cegterg:upda : 26.20s CPU 26.27s WALL ( 1304 calls) cegterg:last : 9.49s CPU 9.54s WALL ( 378 calls) cdiaghg:chol : 8.36s CPU 8.63s WALL ( 1682 calls) cdiaghg:inve : 6.20s CPU 6.40s WALL ( 1682 calls) cdiaghg:para : 12.20s CPU 12.24s WALL ( 3364 calls) Called by h_psi: h_psi:vloc : 267.05s CPU 179.69s WALL ( 1700 calls) h_psi:vnl : 81.47s CPU 63.11s WALL ( 1700 calls) add_vuspsi : 38.74s CPU 30.49s WALL ( 1700 calls) General routines calbec : 72.72s CPU 47.89s WALL ( 2078 calls) fft : 1.70s CPU 0.88s WALL ( 666 calls) ffts : 0.28s CPU 0.15s WALL ( 172 calls) fftw : 321.76s CPU 204.10s WALL ( 929280 calls) interpolate : 0.56s CPU 0.29s WALL ( 172 calls) Parallel routines fft_scatter : 131.34s CPU 89.81s WALL ( 930118 calls) PWSCF : 13m14.78s CPU 10m 3.62s WALL This run was terminated on: 20: 9: 1 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=