Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57: 5 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 70 43 12 2677 1294 194 Max 71 44 13 2680 1308 198 Sum 2533 1565 437 96433 46807 7055 bravais-lattice index = 14 lattice parameter (alat) = 9.9400 a.u. unit-cell volume = 979.5688 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.939959 celldm(2)= 0.990494 celldm(3)= 1.020913 celldm(4)= 0.164531 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.990494 0.000000 ) a(3) = ( 0.000000 0.167972 1.006999 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.009597 -0.168405 ) b(3) = ( 0.000000 0.000000 0.993049 ) 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0839860 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5034997 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0839860 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5034997 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1986098), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3972197), wk = 0.0160000 k( 4) = ( 0.0000000 0.2019194 -0.0336810), wk = 0.0160000 k( 5) = ( 0.0000000 0.2019194 0.1649288), wk = 0.0160000 k( 6) = ( 0.0000000 0.2019194 0.3635386), wk = 0.0160000 k( 7) = ( 0.0000000 0.2019194 -0.4309007), wk = 0.0160000 k( 8) = ( 0.0000000 0.2019194 -0.2322909), wk = 0.0160000 k( 9) = ( 0.0000000 0.4038388 -0.0673621), wk = 0.0160000 k( 10) = ( 0.0000000 0.4038388 0.1312478), wk = 0.0160000 k( 11) = ( 0.0000000 0.4038388 0.3298576), wk = 0.0160000 k( 12) = ( 0.0000000 0.4038388 -0.4645818), wk = 0.0160000 k( 13) = ( 0.0000000 0.4038388 -0.2659719), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.1986098), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.3972197), wk = 0.0320000 k( 17) = ( 0.2000000 0.2019194 -0.0336810), wk = 0.0320000 k( 18) = ( 0.2000000 0.2019194 0.1649288), wk = 0.0320000 k( 19) = ( 0.2000000 0.2019194 0.3635386), wk = 0.0320000 k( 20) = ( 0.2000000 0.2019194 -0.4309007), wk = 0.0320000 k( 21) = ( 0.2000000 0.2019194 -0.2322909), wk = 0.0320000 k( 22) = ( 0.2000000 0.4038388 -0.0673621), wk = 0.0320000 k( 23) = ( 0.2000000 0.4038388 0.1312478), wk = 0.0320000 k( 24) = ( 0.2000000 0.4038388 0.3298576), wk = 0.0320000 k( 25) = ( 0.2000000 0.4038388 -0.4645818), wk = 0.0320000 k( 26) = ( 0.2000000 0.4038388 -0.2659719), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.1986098), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.3972197), wk = 0.0320000 k( 30) = ( 0.4000000 0.2019194 -0.0336810), wk = 0.0320000 k( 31) = ( 0.4000000 0.2019194 0.1649288), wk = 0.0320000 k( 32) = ( 0.4000000 0.2019194 0.3635386), wk = 0.0320000 k( 33) = ( 0.4000000 0.2019194 -0.4309007), wk = 0.0320000 k( 34) = ( 0.4000000 0.2019194 -0.2322909), wk = 0.0320000 k( 35) = ( 0.4000000 0.4038388 -0.0673621), wk = 0.0320000 k( 36) = ( 0.4000000 0.4038388 0.1312478), wk = 0.0320000 k( 37) = ( 0.4000000 0.4038388 0.3298576), wk = 0.0320000 k( 38) = ( 0.4000000 0.4038388 -0.4645818), wk = 0.0320000 k( 39) = ( 0.4000000 0.4038388 -0.2659719), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 96433 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 46807 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 332, 76) NL pseudopotentials 0.45 Mb ( 166, 176) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2678) G-vector shells 0.02 Mb ( 2519) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 332, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.41 Mb ( 176, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99134, renormalised to 64.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.2 secs total energy = -296.88821032 Ry Harris-Foulkes estimate = -300.64213087 Ry estimated scf accuracy < 4.87465648 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-03, avg # of iterations = 4.8 total cpu time spent up to now is 22.0 secs total energy = -295.70880421 Ry Harris-Foulkes estimate = -302.28170704 Ry estimated scf accuracy < 17.82637734 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-03, avg # of iterations = 7.2 total cpu time spent up to now is 32.2 secs total energy = -298.79697160 Ry Harris-Foulkes estimate = -298.82888754 Ry estimated scf accuracy < 0.12810185 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 6.2 total cpu time spent up to now is 45.9 secs total energy = -299.40045783 Ry Harris-Foulkes estimate = -299.56455270 Ry estimated scf accuracy < 0.47026377 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.8 total cpu time spent up to now is 52.1 secs total energy = -299.34528487 Ry Harris-Foulkes estimate = -299.42069538 Ry estimated scf accuracy < 0.14636055 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 5.5 total cpu time spent up to now is 65.0 secs total energy = -299.44668700 Ry Harris-Foulkes estimate = -299.45743329 Ry estimated scf accuracy < 0.12524127 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 70.3 secs total energy = -299.43029494 Ry Harris-Foulkes estimate = -299.44785035 Ry estimated scf accuracy < 0.10235325 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.5 secs total energy = -299.43137575 Ry Harris-Foulkes estimate = -299.43387316 Ry estimated scf accuracy < 0.04618952 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs total energy = -299.42754848 Ry Harris-Foulkes estimate = -299.43236735 Ry estimated scf accuracy < 0.03796413 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 86.0 secs total energy = -299.42609490 Ry Harris-Foulkes estimate = -299.42859528 Ry estimated scf accuracy < 0.02283512 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 1.7 total cpu time spent up to now is 91.6 secs total energy = -299.42518592 Ry Harris-Foulkes estimate = -299.42705944 Ry estimated scf accuracy < 0.01549465 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 2.2 total cpu time spent up to now is 97.4 secs total energy = -299.42290676 Ry Harris-Foulkes estimate = -299.42614426 Ry estimated scf accuracy < 0.00879334 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 6.1 total cpu time spent up to now is 110.3 secs total energy = -299.43274614 Ry Harris-Foulkes estimate = -299.43276689 Ry estimated scf accuracy < 0.00885722 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 115.6 secs total energy = -299.43262895 Ry Harris-Foulkes estimate = -299.43277453 Ry estimated scf accuracy < 0.00878635 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 120.8 secs total energy = -299.43201523 Ry Harris-Foulkes estimate = -299.43263928 Ry estimated scf accuracy < 0.00843927 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 126.1 secs total energy = -299.43276808 Ry Harris-Foulkes estimate = -299.43203730 Ry estimated scf accuracy < 0.00707451 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 131.3 secs total energy = -299.43319517 Ry Harris-Foulkes estimate = -299.43279047 Ry estimated scf accuracy < 0.00859472 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 136.6 secs total energy = -299.43124770 Ry Harris-Foulkes estimate = -299.43321130 Ry estimated scf accuracy < 0.00963678 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 141.8 secs total energy = -299.42932257 Ry Harris-Foulkes estimate = -299.43135442 Ry estimated scf accuracy < 0.00584735 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-06, avg # of iterations = 1.4 total cpu time spent up to now is 147.3 secs total energy = -299.42951093 Ry Harris-Foulkes estimate = -299.42970405 Ry estimated scf accuracy < 0.00136103 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.13E-06, avg # of iterations = 8.2 total cpu time spent up to now is 161.4 secs total energy = -299.43103631 Ry Harris-Foulkes estimate = -299.43080638 Ry estimated scf accuracy < 0.00043468 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.79E-07, avg # of iterations = 3.8 total cpu time spent up to now is 168.2 secs total energy = -299.43089842 Ry Harris-Foulkes estimate = -299.43106929 Ry estimated scf accuracy < 0.00103523 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -299.43088925 Ry Harris-Foulkes estimate = -299.43091106 Ry estimated scf accuracy < 0.00071661 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 178.7 secs total energy = -299.43048998 Ry Harris-Foulkes estimate = -299.43089474 Ry estimated scf accuracy < 0.00074291 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 5.4 total cpu time spent up to now is 191.2 secs total energy = -299.43071318 Ry Harris-Foulkes estimate = -299.43074821 Ry estimated scf accuracy < 0.00016787 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 1.0 total cpu time spent up to now is 196.4 secs total energy = -299.43070534 Ry Harris-Foulkes estimate = -299.43071638 Ry estimated scf accuracy < 0.00009570 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.4 total cpu time spent up to now is 201.9 secs total energy = -299.43069769 Ry Harris-Foulkes estimate = -299.43070941 Ry estimated scf accuracy < 0.00006611 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 207.1 secs total energy = -299.43069825 Ry Harris-Foulkes estimate = -299.43070066 Ry estimated scf accuracy < 0.00003666 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 5.4 total cpu time spent up to now is 217.3 secs total energy = -299.43071133 Ry Harris-Foulkes estimate = -299.43071177 Ry estimated scf accuracy < 0.00000082 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.8 total cpu time spent up to now is 229.5 secs total energy = -299.43071218 Ry Harris-Foulkes estimate = -299.43071253 Ry estimated scf accuracy < 0.00000106 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 234.8 secs total energy = -299.43071324 Ry Harris-Foulkes estimate = -299.43071223 Ry estimated scf accuracy < 0.00000037 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 5.0 total cpu time spent up to now is 246.8 secs total energy = -299.43071470 Ry Harris-Foulkes estimate = -299.43071413 Ry estimated scf accuracy < 0.00000816 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 5.0 total cpu time spent up to now is 258.6 secs total energy = -299.43071520 Ry Harris-Foulkes estimate = -299.43071539 Ry estimated scf accuracy < 0.00001421 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 263.9 secs total energy = -299.43071435 Ry Harris-Foulkes estimate = -299.43071520 Ry estimated scf accuracy < 0.00001376 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 269.1 secs total energy = -299.43071024 Ry Harris-Foulkes estimate = -299.43071437 Ry estimated scf accuracy < 0.00001168 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 5.1 total cpu time spent up to now is 282.2 secs total energy = -299.43071918 Ry Harris-Foulkes estimate = -299.43071256 Ry estimated scf accuracy < 0.00000117 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 9.7 total cpu time spent up to now is 302.7 secs total energy = -299.43070228 Ry Harris-Foulkes estimate = -299.43073621 Ry estimated scf accuracy < 0.00010865 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 8.2 total cpu time spent up to now is 319.4 secs total energy = -299.43071131 Ry Harris-Foulkes estimate = -299.43071338 Ry estimated scf accuracy < 0.00000603 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-10, avg # of iterations = 5.1 total cpu time spent up to now is 331.9 secs total energy = -299.43071224 Ry Harris-Foulkes estimate = -299.43071226 Ry estimated scf accuracy < 0.00000008 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 5.8 total cpu time spent up to now is 340.8 secs total energy = -299.43071226 Ry Harris-Foulkes estimate = -299.43071226 Ry estimated scf accuracy < 0.00000002 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 5.0 total cpu time spent up to now is 351.9 secs total energy = -299.43071227 Ry Harris-Foulkes estimate = -299.43071227 Ry estimated scf accuracy < 0.00000002 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 357.1 secs total energy = -299.43071226 Ry Harris-Foulkes estimate = -299.43071227 Ry estimated scf accuracy < 0.00000001 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.0 total cpu time spent up to now is 363.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5839 PWs) bands (ev): -10.9083 -10.9083 -9.7841 -9.7841 -9.6268 -9.6268 -9.5998 -9.5998 -9.4394 -9.4394 -9.3941 -9.3941 -9.2859 -9.2859 -8.3651 -8.3651 1.6010 1.6010 1.6500 1.6500 1.6723 1.6723 2.0709 2.0709 2.1745 2.1745 2.5633 2.5633 3.7317 3.7317 3.8922 3.8922 4.0710 4.0710 4.1424 4.1424 4.2423 4.2423 4.4589 4.4589 4.8746 4.8746 4.8940 4.8940 5.2276 5.2276 5.5386 5.5386 5.7383 5.7383 6.3957 6.3957 6.5620 6.5620 6.7401 6.7401 6.8249 6.8249 6.9548 6.9548 7.1951 7.1951 7.4313 7.4313 9.8899 9.8899 10.3524 10.3524 10.4012 10.4012 10.7236 10.7236 10.8291 10.8291 10.9149 10.9149 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 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 0.1986 ( 5832 PWs) bands (ev): -10.8001 -10.8001 -9.8282 -9.8282 -9.6843 -9.6843 -9.6053 -9.6053 -9.4430 -9.4430 -9.3234 -9.3234 -9.3002 -9.3002 -8.4825 -8.4825 1.7923 1.7923 1.8319 1.8319 1.9910 1.9910 2.2470 2.2470 2.2884 2.2884 2.7865 2.7865 3.4238 3.4238 3.6345 3.6345 3.9578 3.9578 4.0268 4.0268 4.4043 4.4043 4.4412 4.4412 4.5159 4.5159 5.0961 5.0961 5.1873 5.1873 5.3847 5.3847 5.9422 5.9422 6.0939 6.0939 6.1370 6.1370 6.5739 6.5739 6.6917 6.6917 6.7508 6.7508 7.1225 7.1225 7.3122 7.3122 10.2031 10.2031 10.4776 10.4776 10.5588 10.5588 10.8571 10.8571 10.9233 10.9233 11.0290 11.0291 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 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 0.3972 ( 5823 PWs) bands (ev): -10.5063 -10.5063 -10.1221 -10.1221 -9.6811 -9.6811 -9.6375 -9.6375 -9.4094 -9.4094 -9.3539 -9.3539 -9.0883 -9.0883 -8.7693 -8.7693 2.2375 2.2375 2.3173 2.3173 2.5258 2.5258 2.5357 2.5357 2.9232 2.9232 2.9389 2.9389 3.0803 3.0803 3.4385 3.4385 3.4961 3.4961 3.6620 3.6620 4.1907 4.1907 4.4421 4.4421 4.6098 4.6098 4.7508 4.7508 4.9062 4.9062 5.0912 5.0912 5.3175 5.3175 5.5157 5.5157 6.4481 6.4481 6.4758 6.4758 6.5907 6.5907 6.6157 6.6157 7.0537 7.0537 7.1738 7.1738 10.6797 10.6797 10.7014 10.7014 10.7481 10.7481 11.0211 11.0211 11.0756 11.0756 11.1133 11.1135 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 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 0.2019-0.0337 ( 5858 PWs) bands (ev): -10.7922 -10.7922 -9.7801 -9.7801 -9.7248 -9.7248 -9.6012 -9.6012 -9.3818 -9.3818 -9.3680 -9.3680 -9.3338 -9.3338 -8.4953 -8.4953 1.7744 1.7744 1.8503 1.8503 2.0052 2.0052 2.2765 2.2765 2.2886 2.2886 2.7624 2.7624 3.5115 3.5115 3.6520 3.6520 3.9061 3.9061 3.9771 3.9771 4.0939 4.0939 4.5379 4.5379 4.5565 4.5565 5.2512 5.2512 5.2866 5.2866 5.5166 5.5166 5.8622 5.8622 6.0780 6.0780 6.4188 6.4188 6.5791 6.5791 6.5868 6.5868 6.7908 6.7908 6.9693 6.9693 7.2789 7.2789 10.0497 10.0497 10.4315 10.4315 10.5895 10.5895 10.7729 10.7729 10.8697 10.8697 11.0487 11.0487 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 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 0.2019 0.1649 ( 5856 PWs) bands (ev): -10.7382 -10.7382 -9.7973 -9.7973 -9.6744 -9.6744 -9.6266 -9.6266 -9.4400 -9.4400 -9.3740 -9.3740 -9.3175 -9.3175 -8.5532 -8.5532 1.8720 1.8720 2.0356 2.0356 2.0403 2.0403 2.3236 2.3236 2.6202 2.6202 2.7667 2.7667 3.4429 3.4429 3.6349 3.6349 3.8250 3.8250 3.9651 3.9651 4.0747 4.0747 4.4000 4.4000 4.7068 4.7068 5.2671 5.2671 5.3884 5.3884 5.6006 5.6006 5.7072 5.7072 5.9156 5.9156 6.1602 6.1602 6.2593 6.2593 6.4496 6.4496 6.7196 6.7196 6.7784 6.7784 7.1366 7.1366 10.2051 10.2051 10.3589 10.3589 10.6424 10.6424 10.9284 10.9284 11.0434 11.0434 11.2338 11.2339 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 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 0.2019 0.3635 ( 5847 PWs) bands (ev): -10.5025 -10.5025 -9.9756 -9.9756 -9.7913 -9.7913 -9.5541 -9.5541 -9.4612 -9.4612 -9.3436 -9.3436 -9.2065 -9.2065 -8.7760 -8.7760 2.2150 2.2150 2.3147 2.3147 2.6059 2.6059 2.7297 2.7297 2.8160 2.8160 3.1099 3.1099 3.3075 3.3075 3.4630 3.4630 3.6162 3.6162 3.6707 3.6707 4.2033 4.2033 4.4382 4.4382 4.6105 4.6105 4.7966 4.7966 4.8943 4.8943 5.2136 5.2136 5.4643 5.4643 5.5847 5.5847 5.9305 5.9305 6.2433 6.2433 6.4293 6.4293 6.5774 6.5774 6.6122 6.6122 7.0595 7.0595 10.4421 10.4421 10.4694 10.4694 10.7510 10.7510 11.0619 11.0619 11.2147 11.2147 11.2826 11.2826 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 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 0.2019-0.4309 ( 5849 PWs) bands (ev): -10.3404 -10.3404 -10.1665 -10.1665 -9.7953 -9.7953 -9.5639 -9.5639 -9.4341 -9.4341 -9.3485 -9.3485 -9.0466 -9.0466 -8.9276 -8.9276 2.4088 2.4088 2.5159 2.5159 2.7169 2.7169 2.7625 2.7625 2.9789 2.9789 3.0918 3.0918 3.1940 3.1940 3.2146 3.2146 3.5192 3.5192 3.7225 3.7225 4.0920 4.0920 4.1412 4.1412 4.6328 4.6328 4.7917 4.7917 4.9750 4.9750 5.1126 5.1126 5.3925 5.3925 5.5567 5.5567 5.9588 5.9588 6.2335 6.2335 6.4357 6.4357 6.5519 6.5519 6.7684 6.7684 6.9783 6.9783 10.6076 10.6076 10.6801 10.6801 10.7882 10.7882 10.8451 10.8451 11.1600 11.1601 11.1874 11.1874 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 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 0.2019-0.2323 ( 5830 PWs) bands (ev): -10.6462 -10.6462 -9.8789 -9.8789 -9.7741 -9.7741 -9.5898 -9.5898 -9.3960 -9.3960 -9.3589 -9.3589 -9.2528 -9.2528 -8.6440 -8.6440 2.0516 2.0516 2.2044 2.2044 2.2593 2.2593 2.3898 2.3898 2.4482 2.4482 3.0257 3.0257 3.2884 3.2884 3.6910 3.6910 3.7238 3.7238 3.7337 3.7337 3.9404 3.9404 4.1953 4.1953 4.7906 4.7906 5.2164 5.2164 5.2419 5.2419 5.3251 5.3251 5.7262 5.7262 6.0762 6.0762 6.1227 6.1227 6.2717 6.2717 6.5433 6.5433 6.6479 6.6479 6.8320 6.8320 7.0803 7.0803 10.2922 10.2922 10.5907 10.5907 10.7629 10.7629 10.8432 10.8432 10.9381 10.9381 11.1125 11.1127 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 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 0.4038-0.0674 ( 5840 PWs) bands (ev): -10.4768 -10.4768 -10.0635 -10.0635 -9.7883 -9.7883 -9.5514 -9.5514 -9.4327 -9.4327 -9.3146 -9.3146 -9.1624 -9.1624 -8.8037 -8.8037 2.1917 2.1917 2.3434 2.3434 2.5296 2.5296 2.5491 2.5491 2.9985 2.9985 3.0313 3.0313 3.1368 3.1368 3.2436 3.2436 3.4567 3.4567 3.7156 3.7156 4.0538 4.0538 4.4787 4.4787 4.5512 4.5512 4.8646 4.8646 5.0571 5.0571 5.3232 5.3232 5.3720 5.3720 5.6823 5.6823 6.3347 6.3347 6.4439 6.4439 6.5501 6.5501 6.7984 6.7984 6.9821 6.9821 7.0776 7.0776 10.4195 10.4195 10.5298 10.5298 10.7368 10.7368 10.8261 10.8261 10.9171 10.9171 11.1332 11.1332 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 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 0.4038 0.1312 ( 5862 PWs) bands (ev): -10.4780 -10.4780 -9.9269 -9.9269 -9.8362 -9.8362 -9.6001 -9.6001 -9.4060 -9.4060 -9.3036 -9.3036 -9.2626 -9.2626 -8.8131 -8.8131 2.2741 2.2741 2.3370 2.3370 2.4418 2.4418 2.8082 2.8082 2.8148 2.8148 3.1834 3.1834 3.2651 3.2651 3.4435 3.4435 3.5418 3.5418 3.8239 3.8239 4.0943 4.0943 4.4466 4.4466 4.6539 4.6539 4.7390 4.7390 5.0878 5.0878 5.3733 5.3733 5.4221 5.4221 5.6012 5.6012 6.0316 6.0316 6.2286 6.2286 6.2586 6.2586 6.6731 6.6731 6.7557 6.7557 6.8690 6.8690 10.3321 10.3321 10.3509 10.3509 10.6889 10.6889 11.0176 11.0176 11.1269 11.1269 11.3587 11.3587 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 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 0.4038 0.3299 ( 5856 PWs) bands (ev): -10.3321 -10.3321 -9.9512 -9.9512 -9.7625 -9.7625 -9.7328 -9.7328 -9.3882 -9.3882 -9.3409 -9.3409 -9.2434 -9.2434 -8.9406 -8.9406 2.4062 2.4062 2.4556 2.4556 2.7010 2.7010 2.7762 2.7762 3.1873 3.1873 3.3784 3.3784 3.4261 3.4261 3.7841 3.7841 3.7950 3.7950 3.9222 3.9222 4.0634 4.0634 4.3626 4.3626 4.4330 4.4330 4.6105 4.6105 4.8952 4.8952 5.3112 5.3112 5.3558 5.3558 5.4566 5.4566 5.5453 5.5453 5.7490 5.7490 6.0411 6.0411 6.1293 6.1293 6.6285 6.6285 6.7669 6.7669 10.2517 10.2517 10.2761 10.2761 10.7920 10.7920 10.9853 10.9853 11.3480 11.3480 11.4486 11.4486 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 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 0.4038-0.4646 ( 5865 PWs) bands (ev): -10.0975 -10.0975 -10.0648 -10.0648 -10.0419 -10.0419 -9.5925 -9.5925 -9.4367 -9.4367 -9.2053 -9.2053 -9.1494 -9.1494 -9.1108 -9.1108 2.5425 2.5425 2.5745 2.5745 2.7951 2.7951 2.8060 2.8060 3.1856 3.1856 3.3815 3.3815 3.4122 3.4122 3.5718 3.5718 3.7176 3.7176 3.9004 3.9004 4.0732 4.0732 4.4006 4.4006 4.4500 4.4500 4.6887 4.6887 4.7257 4.7257 5.0199 5.0199 5.2395 5.2395 5.5143 5.5143 5.6656 5.6656 5.8048 5.8048 6.0185 6.0185 6.2034 6.2034 6.5482 6.5482 6.8377 6.8377 10.3332 10.3332 10.3507 10.3507 10.8420 10.8420 10.8842 10.8842 11.3027 11.3027 11.3862 11.3862 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 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 0.4038-0.2660 ( 5838 PWs) bands (ev): -10.3206 -10.3206 -10.1044 -10.1044 -9.8800 -9.8800 -9.5481 -9.5481 -9.4439 -9.4439 -9.2507 -9.2507 -9.1501 -9.1501 -8.9406 -8.9406 2.4679 2.4679 2.5564 2.5564 2.6732 2.6732 2.7432 2.7432 2.7955 2.7955 3.0680 3.0680 3.1857 3.1857 3.3876 3.3876 3.5815 3.5815 3.7508 3.7508 4.0233 4.0233 4.2568 4.2568 4.5002 4.5002 4.8418 4.8418 5.1075 5.1075 5.2264 5.2264 5.3534 5.3534 5.5441 5.5441 6.0088 6.0088 6.2574 6.2574 6.4443 6.4443 6.5839 6.5839 6.8142 6.8142 6.8357 6.8357 10.3899 10.3899 10.4799 10.4799 10.7686 10.7686 10.9106 10.9106 11.1269 11.1269 11.3226 11.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 5848 PWs) bands (ev): -10.7934 -10.7934 -9.8421 -9.8421 -9.6589 -9.6589 -9.5963 -9.5963 -9.4613 -9.4613 -9.3770 -9.3770 -9.2488 -9.2488 -8.4952 -8.4952 1.8090 1.8090 1.8245 1.8245 1.9852 1.9852 2.1964 2.1964 2.5288 2.5288 2.6329 2.6329 3.4263 3.4263 3.7511 3.7511 3.7693 3.7693 3.9665 3.9665 4.1994 4.1994 4.2908 4.2908 4.6819 4.6819 4.9272 4.9272 5.6192 5.6192 5.7528 5.7528 5.8367 5.8367 5.8476 5.8476 6.3967 6.3967 6.5854 6.5854 6.6144 6.6144 6.7336 6.7336 7.1128 7.1128 7.1753 7.1753 10.1003 10.1003 10.4484 10.4484 10.6145 10.6145 10.8326 10.8326 10.9063 10.9063 11.0555 11.0555 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 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 0.1986 ( 5836 PWs) bands (ev): -10.6959 -10.6959 -9.8554 -9.8554 -9.7311 -9.7311 -9.6518 -9.6518 -9.4067 -9.4067 -9.3274 -9.3274 -9.2607 -9.2607 -8.5919 -8.5919 1.9697 1.9697 2.0793 2.0793 2.1547 2.1547 2.3258 2.3258 2.5436 2.5436 2.9125 2.9125 3.3080 3.3080 3.4988 3.4988 3.7992 3.7992 3.9615 3.9615 4.0528 4.0528 4.3041 4.3041 4.6384 4.6384 5.0869 5.0869 5.4279 5.4279 5.5160 5.5160 5.8298 5.8298 6.0538 6.0538 6.1052 6.1052 6.1247 6.1247 6.4647 6.4647 6.6698 6.6698 7.0230 7.0230 7.0594 7.0594 10.3537 10.3537 10.4888 10.4888 10.6800 10.6800 10.8427 10.8427 10.9632 10.9632 11.1130 11.1132 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 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 0.3972 ( 5839 PWs) bands (ev): -10.4317 -10.4317 -10.0885 -10.0885 -9.7567 -9.7567 -9.7116 -9.7116 -9.3568 -9.3568 -9.3092 -9.3092 -9.1097 -9.1097 -8.8326 -8.8326 2.3817 2.3817 2.4194 2.4194 2.5268 2.5268 2.7088 2.7088 2.7261 2.7261 3.0347 3.0347 3.2137 3.2137 3.2953 3.2953 3.6877 3.6877 4.0132 4.0132 4.0807 4.0807 4.3861 4.3861 4.5111 4.5111 4.6109 4.6109 4.9759 4.9759 5.1171 5.1171 5.4691 5.4691 5.6592 5.6592 5.9267 5.9267 6.1560 6.1560 6.4467 6.4467 6.6114 6.6114 6.9794 6.9794 7.0066 7.0066 10.5860 10.5860 10.6128 10.6128 10.7360 10.7360 10.7890 10.7890 11.0683 11.0683 11.2441 11.2441 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 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 0.2019-0.0337 ( 5854 PWs) bands (ev): -10.6887 -10.6887 -9.8697 -9.8697 -9.6752 -9.6752 -9.5820 -9.5820 -9.4564 -9.4564 -9.4283 -9.4283 -9.2296 -9.2296 -8.6022 -8.6022 1.9544 1.9544 2.1200 2.1200 2.1423 2.1423 2.3501 2.3501 2.5409 2.5409 2.9193 2.9193 3.3484 3.3484 3.5498 3.5498 3.7029 3.7029 3.8815 3.8815 3.9970 3.9970 4.3936 4.3936 4.5715 4.5715 5.2240 5.2240 5.5312 5.5312 5.5565 5.5565 5.8471 5.8471 5.8970 5.8970 6.1478 6.1478 6.4193 6.4193 6.5327 6.5327 6.5988 6.5988 6.7807 6.7807 7.0574 7.0574 10.1984 10.1984 10.4976 10.4976 10.7302 10.7302 10.7926 10.7926 10.8965 10.8965 11.0797 11.0797 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 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 0.2019 0.1649 ( 5848 PWs) bands (ev): -10.6405 -10.6405 -9.8831 -9.8831 -9.7443 -9.7443 -9.5850 -9.5850 -9.4600 -9.4600 -9.3818 -9.3818 -9.2155 -9.2155 -8.6524 -8.6524 2.1222 2.1222 2.1703 2.1703 2.2267 2.2267 2.3957 2.3957 2.7795 2.7795 2.9591 2.9591 3.3703 3.3703 3.5268 3.5268 3.6923 3.6923 3.7815 3.7815 3.9478 3.9478 4.0383 4.0383 4.9828 4.9828 5.3699 5.3699 5.4835 5.4835 5.6448 5.6448 5.8045 5.8045 5.8541 5.8541 5.9636 5.9636 6.1419 6.1419 6.2197 6.2197 6.4327 6.4327 6.6737 6.6737 6.9760 6.9760 10.3028 10.3028 10.4131 10.4131 10.6735 10.6735 10.9056 10.9056 10.9410 10.9410 11.2436 11.2436 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 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 0.2019 0.3635 ( 5851 PWs) bands (ev): -10.4296 -10.4296 -9.9812 -9.9812 -9.8814 -9.8814 -9.6226 -9.6226 -9.4415 -9.4415 -9.2548 -9.2548 -9.1754 -9.1754 -8.8418 -8.8418 2.3776 2.3776 2.4503 2.4503 2.5689 2.5689 2.7705 2.7705 2.8822 2.8822 3.1264 3.1264 3.2293 3.2293 3.4583 3.4583 3.7238 3.7238 3.8593 3.8593 3.9007 3.9007 4.2318 4.2318 4.7816 4.7816 4.9514 4.9514 5.0450 5.0450 5.3377 5.3377 5.4424 5.4424 5.6789 5.6789 5.8153 5.8153 5.9688 5.9688 6.1775 6.1775 6.3765 6.3765 6.6475 6.6475 6.9339 6.9339 10.2958 10.2958 10.4692 10.4692 10.7181 10.7181 10.9607 10.9607 11.0609 11.0609 11.2336 11.2336 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 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 0.2019-0.4309 ( 5837 PWs) bands (ev): -10.3023 -10.3023 -10.1139 -10.1139 -9.8586 -9.8586 -9.6369 -9.6369 -9.4356 -9.4356 -9.2574 -9.2574 -9.0952 -9.0952 -8.9389 -8.9389 2.4794 2.4794 2.5806 2.5806 2.6387 2.6387 2.7758 2.7758 2.8817 2.8817 3.0561 3.0561 3.2939 3.2939 3.4670 3.4670 3.6202 3.6202 3.9502 3.9502 4.0753 4.0753 4.1643 4.1643 4.3951 4.3951 4.8846 4.8846 5.0880 5.0880 5.2502 5.2502 5.3905 5.3905 5.6642 5.6642 5.8410 5.8410 5.9578 5.9578 6.1094 6.1094 6.4909 6.4909 6.6500 6.6500 6.9169 6.9169 10.4511 10.4511 10.5514 10.5514 10.7728 10.7728 10.8202 10.8202 10.9876 10.9876 11.1249 11.1249 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 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 0.2019-0.2323 ( 5844 PWs) bands (ev): -10.5612 -10.5612 -9.8892 -9.8892 -9.7811 -9.7811 -9.6249 -9.6249 -9.4419 -9.4419 -9.3194 -9.3194 -9.2442 -9.2442 -8.7177 -8.7177 2.2434 2.2434 2.2869 2.2869 2.3639 2.3639 2.4595 2.4595 2.5844 2.5844 3.1481 3.1481 3.3506 3.3506 3.5584 3.5584 3.6139 3.6139 3.8084 3.8084 3.9235 3.9235 4.0808 4.0808 4.8805 4.8805 5.0998 5.0998 5.3687 5.3687 5.4058 5.4058 5.6492 5.6492 5.8432 5.8432 6.0795 6.0795 6.1814 6.1814 6.2703 6.2703 6.5664 6.5664 6.7307 6.7307 6.8852 6.8852 10.3719 10.3719 10.5428 10.5428 10.7192 10.7192 10.8186 10.8186 10.9144 10.9144 11.0802 11.0802 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 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 0.4038-0.0674 ( 5847 PWs) bands (ev): -10.4070 -10.4070 -10.0551 -10.0551 -9.7379 -9.7379 -9.6540 -9.6540 -9.3969 -9.3969 -9.3695 -9.3695 -9.1484 -9.1484 -8.8574 -8.8574 2.2804 2.2804 2.4142 2.4142 2.6372 2.6372 2.7442 2.7442 2.9045 2.9045 3.0518 3.0518 3.2075 3.2075 3.2972 3.2972 3.5089 3.5089 3.8551 3.8551 4.0857 4.0857 4.2127 4.2127 4.5036 4.5036 4.9328 4.9328 5.1644 5.1644 5.4515 5.4515 5.5463 5.5463 5.6595 5.6595 5.9707 5.9707 6.1324 6.1324 6.5549 6.5549 6.6007 6.6007 6.6983 6.6983 6.8708 6.8708 10.3907 10.3907 10.5280 10.5280 10.7601 10.7601 10.8413 10.8413 10.9864 10.9864 11.0357 11.0357 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 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 0.4038 0.1312 ( 5855 PWs) bands (ev): -10.4083 -10.4083 -10.0076 -10.0076 -9.7574 -9.7574 -9.6914 -9.6914 -9.3926 -9.3926 -9.3654 -9.3654 -9.1529 -9.1529 -8.8707 -8.8707 2.3531 2.3531 2.4948 2.4948 2.6048 2.6048 2.7917 2.7917 2.8994 2.8994 3.0646 3.0646 3.2614 3.2614 3.4331 3.4331 3.5996 3.5996 3.7932 3.7932 4.0084 4.0084 4.3920 4.3920 4.6003 4.6003 4.9845 4.9845 5.3120 5.3120 5.4453 5.4453 5.4964 5.4964 5.6602 5.6602 5.8998 5.8998 5.9976 5.9976 6.1423 6.1423 6.3868 6.3868 6.5908 6.5908 6.7189 6.7189 10.2668 10.2668 10.4255 10.4255 10.6694 10.6694 10.8949 10.8949 11.0801 11.0801 11.2126 11.2126 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 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 0.4038 0.3299 ( 5849 PWs) bands (ev): -10.2873 -10.2873 -10.0089 -10.0089 -9.8445 -9.8445 -9.7554 -9.7554 -9.3577 -9.3577 -9.3023 -9.3023 -9.1596 -9.1596 -8.9737 -8.9737 2.5031 2.5031 2.6138 2.6138 2.7502 2.7502 2.7662 2.7662 3.0010 3.0010 3.2043 3.2043 3.3940 3.3940 3.5654 3.5654 3.8380 3.8380 3.9876 3.9876 4.1684 4.1684 4.3322 4.3322 4.6293 4.6293 4.9234 4.9234 5.0500 5.0500 5.2180 5.2180 5.4511 5.4511 5.5526 5.5526 5.6254 5.6254 5.7928 5.7928 5.8425 5.8425 6.0677 6.0677 6.4490 6.4490 6.6205 6.6205 10.0760 10.0760 10.2651 10.2651 10.7059 10.7059 10.8733 10.8733 11.1421 11.1421 11.3053 11.3053 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 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 0.4038-0.4646 ( 5848 PWs) bands (ev): -10.1406 -10.1406 -10.0575 -10.0575 -9.9898 -9.9898 -9.7219 -9.7219 -9.3520 -9.3520 -9.2267 -9.2267 -9.1439 -9.1439 -9.0634 -9.0634 2.5971 2.5971 2.6359 2.6359 2.7314 2.7314 2.8822 2.8822 3.0473 3.0473 3.1605 3.1605 3.3550 3.3550 3.5575 3.5575 3.8533 3.8533 3.9896 3.9896 4.2229 4.2229 4.3526 4.3526 4.6123 4.6123 4.7586 4.7586 4.9626 4.9626 5.0821 5.0821 5.4156 5.4156 5.5371 5.5371 5.6912 5.6912 5.8087 5.8087 5.8591 5.8591 6.1410 6.1410 6.3179 6.3179 6.6958 6.6958 10.2082 10.2082 10.2485 10.2485 10.7455 10.7455 10.8012 10.8012 11.1331 11.1331 11.2184 11.2184 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 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 0.4038-0.2660 ( 5851 PWs) bands (ev): -10.2865 -10.2865 -10.0802 -10.0802 -9.8383 -9.8383 -9.6800 -9.6800 -9.3661 -9.3661 -9.3010 -9.3010 -9.1607 -9.1607 -8.9440 -8.9440 2.4888 2.4888 2.5533 2.5533 2.6182 2.6182 2.8345 2.8345 2.9254 2.9254 3.1666 3.1666 3.2127 3.2127 3.4589 3.4589 3.6824 3.6824 3.7047 3.7047 4.0272 4.0272 4.1676 4.1676 4.5257 4.5257 5.0932 5.0932 5.2150 5.2150 5.2857 5.2857 5.4062 5.4062 5.5884 5.5884 5.8902 5.8902 6.0571 6.0571 6.1533 6.1533 6.4711 6.4711 6.5590 6.5590 6.7371 6.7371 10.3240 10.3240 10.4896 10.4896 10.6793 10.6793 10.8976 10.8976 11.0504 11.0504 11.1281 11.1281 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 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 ( 5860 PWs) bands (ev): -10.4827 -10.4827 -10.0917 -10.0917 -9.7163 -9.7163 -9.6945 -9.6945 -9.3683 -9.3683 -9.3224 -9.3224 -9.1029 -9.1029 -8.8034 -8.8034 2.2322 2.2322 2.3000 2.3000 2.5530 2.5530 2.7451 2.7451 2.9443 2.9443 2.9780 2.9780 3.2054 3.2054 3.2363 3.2363 3.3544 3.3544 3.4983 3.4983 4.0449 4.0449 4.1575 4.1575 4.5028 4.5028 4.6455 4.6455 4.9606 4.9606 5.3619 5.3619 5.8340 5.8340 5.9475 5.9475 6.2367 6.2367 6.4862 6.4862 6.6046 6.6046 6.6355 6.6355 6.9710 6.9710 6.9809 6.9809 10.3991 10.3991 10.5371 10.5371 10.8955 10.8955 10.9538 10.9538 11.0497 11.0497 11.2046 11.2046 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 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 0.1986 ( 5853 PWs) bands (ev): -10.4142 -10.4142 -10.0612 -10.0612 -9.7811 -9.7811 -9.7543 -9.7543 -9.3228 -9.3228 -9.2888 -9.2888 -9.1248 -9.1248 -8.8584 -8.8584 2.3140 2.3140 2.4167 2.4167 2.6566 2.6566 2.8003 2.8003 2.8901 2.8901 3.0641 3.0641 3.1495 3.1495 3.2442 3.2442 3.4348 3.4348 3.6721 3.6721 3.9916 3.9916 4.3259 4.3259 4.3707 4.3707 4.9117 4.9117 5.1169 5.1169 5.3304 5.3304 5.6390 5.6390 5.6941 5.6941 6.2065 6.2065 6.2604 6.2604 6.3319 6.3319 6.4460 6.4460 6.8068 6.8068 6.8589 6.8589 10.5112 10.5112 10.5464 10.5464 10.8052 10.8052 10.8654 10.8654 11.0812 11.0812 11.1960 11.1960 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 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 0.3972 ( 5831 PWs) bands (ev): -10.2308 -10.2308 -10.0188 -10.0188 -9.9387 -9.9387 -9.8572 -9.8572 -9.2506 -9.2506 -9.1997 -9.1997 -9.1500 -9.1500 -8.9974 -8.9974 2.4928 2.4928 2.5244 2.5244 2.6599 2.6599 2.7042 2.7042 3.0076 3.0076 3.1321 3.1321 3.3318 3.3318 3.4524 3.4524 3.7938 3.7938 3.9173 3.9173 4.1732 4.1732 4.4126 4.4126 4.6162 4.6162 4.7814 4.7814 4.8239 4.8239 5.0538 5.0538 5.1782 5.1782 5.5730 5.5730 5.7376 5.7376 5.9843 5.9843 6.2820 6.2820 6.3338 6.3338 6.6684 6.6684 6.7048 6.7048 10.4020 10.4020 10.4320 10.4320 10.6422 10.6422 10.6734 10.6734 11.2634 11.2634 11.3331 11.3331 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 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 0.2019-0.0337 ( 5855 PWs) bands (ev): -10.4117 -10.4117 -10.0765 -10.0765 -9.6940 -9.6940 -9.6848 -9.6848 -9.4110 -9.4110 -9.3926 -9.3926 -9.0936 -9.0936 -8.8548 -8.8548 2.3600 2.3600 2.4213 2.4213 2.5943 2.5943 2.7325 2.7325 2.8456 2.8456 3.0587 3.0587 3.1499 3.1499 3.3701 3.3701 3.5907 3.5907 3.8411 3.8411 3.8863 3.8863 4.1492 4.1492 4.6340 4.6340 4.7131 4.7131 4.9916 4.9916 5.4039 5.4039 5.7582 5.7582 5.8218 5.8218 5.8957 5.8957 6.0199 6.0199 6.5356 6.5356 6.6133 6.6133 6.7993 6.7993 6.9226 6.9226 10.4099 10.4099 10.5257 10.5257 10.8727 10.8727 10.9021 10.9021 10.9599 10.9599 11.0949 11.0949 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 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 0.2019 0.1649 ( 5857 PWs) bands (ev): -10.3802 -10.3802 -10.0759 -10.0759 -9.8035 -9.8035 -9.7576 -9.7576 -9.3407 -9.3407 -9.2947 -9.2947 -9.0883 -9.0883 -8.8869 -8.8869 2.4220 2.4220 2.5285 2.5285 2.6782 2.6782 2.7774 2.7774 2.9067 2.9067 3.0850 3.0850 3.2894 3.2894 3.4024 3.4024 3.5055 3.5055 3.6354 3.6354 3.7029 3.7029 4.1549 4.1549 4.4930 4.4930 5.0403 5.0403 5.3550 5.3550 5.4632 5.4632 5.6275 5.6275 5.8529 5.8529 5.9796 5.9796 5.9964 5.9964 6.1629 6.1629 6.3602 6.3602 6.5858 6.5858 6.8421 6.8421 10.4378 10.4378 10.4509 10.4509 10.7760 10.7760 10.8467 10.8467 11.0281 11.0281 11.1488 11.1488 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 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 0.2019 0.3635 ( 5837 PWs) bands (ev): -10.2417 -10.2417 -10.0431 -10.0431 -9.9589 -9.9589 -9.8160 -9.8160 -9.3182 -9.3182 -9.1909 -9.1909 -9.0957 -9.0957 -8.9914 -8.9914 2.5368 2.5368 2.6198 2.6198 2.6370 2.6370 2.8331 2.8331 2.9735 2.9735 3.2160 3.2160 3.3391 3.3391 3.4941 3.4941 3.5631 3.5631 3.8747 3.8747 3.9459 3.9459 4.5470 4.5470 4.6641 4.6641 4.9226 4.9226 5.0893 5.0893 5.2287 5.2287 5.4542 5.4542 5.5587 5.5587 5.6471 5.6471 5.8154 5.8154 6.1729 6.1729 6.2572 6.2572 6.3936 6.3936 6.6949 6.6949 10.2144 10.2144 10.2793 10.2793 10.6743 10.6743 10.7652 10.7652 11.0815 11.0815 11.1293 11.1293 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 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 0.2019-0.4309 ( 5837 PWs) bands (ev): -10.1908 -10.1908 -10.0279 -10.0279 -9.9673 -9.9673 -9.7895 -9.7895 -9.3589 -9.3589 -9.2209 -9.2209 -9.1124 -9.1124 -8.9970 -8.9970 2.5489 2.5489 2.5947 2.5947 2.6275 2.6275 2.7137 2.7137 3.0773 3.0773 3.0972 3.0972 3.3346 3.3346 3.4381 3.4381 3.9717 3.9717 4.0540 4.0540 4.3532 4.3532 4.5151 4.5151 4.6246 4.6246 4.7000 4.7000 4.9139 4.9139 5.1820 5.1820 5.2168 5.2168 5.5669 5.5669 5.6144 5.6144 5.8842 5.8842 6.0510 6.0510 6.2169 6.2169 6.5209 6.5209 6.6069 6.6069 10.2528 10.2528 10.2752 10.2752 10.6308 10.6308 10.7019 10.7019 11.0266 11.0266 11.0934 11.0934 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 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 0.2019-0.2323 ( 5847 PWs) bands (ev): -10.3331 -10.3331 -10.0507 -10.0507 -9.7639 -9.7639 -9.6962 -9.6962 -9.4248 -9.4248 -9.3598 -9.3598 -9.1093 -9.1093 -8.9041 -8.9041 2.4424 2.4424 2.5048 2.5048 2.6434 2.6434 2.7129 2.7129 2.8161 2.8161 3.0736 3.0736 3.2554 3.2554 3.3639 3.3639 3.7369 3.7369 3.8679 3.8679 4.2595 4.2595 4.4310 4.4310 4.6176 4.6176 4.6856 4.6856 5.1001 5.1001 5.2776 5.2776 5.4647 5.4647 5.5368 5.5368 5.8345 5.8345 5.9736 5.9736 6.3520 6.3520 6.3933 6.3933 6.6631 6.6631 6.7695 6.7695 10.4267 10.4267 10.4856 10.4856 10.6550 10.6550 10.7579 10.7579 11.0248 11.0248 11.1395 11.1395 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 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 0.4038-0.0674 ( 5879 PWs) bands (ev): -10.2305 -10.2305 -10.0698 -10.0698 -9.7653 -9.7653 -9.7120 -9.7120 -9.4537 -9.4537 -9.3662 -9.3662 -9.0992 -9.0992 -8.9819 -8.9819 2.4516 2.4516 2.5168 2.5168 2.7455 2.7455 2.7919 2.7919 2.9964 2.9964 3.0233 3.0233 3.4809 3.4809 3.5227 3.5227 3.6996 3.6996 3.8730 3.8730 4.2752 4.2752 4.3713 4.3713 4.6455 4.6455 4.8195 4.8195 4.9636 4.9636 5.1604 5.1604 5.2189 5.2189 5.6483 5.6483 5.7380 5.7380 5.9058 5.9058 6.0524 6.0524 6.2910 6.2910 6.6967 6.6967 6.7714 6.7714 10.3819 10.3819 10.4688 10.4688 10.7384 10.7384 10.8290 10.8290 10.9580 10.9580 11.1002 11.1002 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 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 0.4038 0.1312 ( 5865 PWs) bands (ev): -10.2390 -10.2390 -10.0952 -10.0952 -9.8067 -9.8067 -9.7619 -9.7619 -9.4105 -9.4105 -9.3249 -9.3249 -9.0601 -9.0601 -8.9795 -8.9795 2.5262 2.5262 2.6585 2.6585 2.7593 2.7593 2.8437 2.8437 2.9542 2.9542 3.0192 3.0192 3.2997 3.2997 3.3731 3.3731 3.7126 3.7126 3.9628 3.9628 4.1430 4.1430 4.5661 4.5661 4.7826 4.7826 4.8110 4.8110 5.0858 5.0858 5.2345 5.2345 5.5271 5.5271 5.5966 5.5966 5.7062 5.7062 5.8245 5.8245 5.9815 5.9815 6.1300 6.1300 6.5222 6.5222 6.6251 6.6251 10.2782 10.2782 10.3669 10.3669 10.6278 10.6278 10.7835 10.7835 11.0046 11.0046 11.0192 11.0192 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 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 0.4038 0.3299 ( 5848 PWs) bands (ev): -10.1979 -10.1979 -10.1198 -10.1198 -9.8827 -9.8827 -9.8038 -9.8038 -9.3701 -9.3701 -9.2874 -9.2874 -9.0301 -9.0301 -8.9933 -8.9933 2.5813 2.5813 2.7008 2.7008 2.7310 2.7310 2.7789 2.7789 3.0201 3.0201 3.1024 3.1024 3.3436 3.3436 3.3916 3.3916 4.0388 4.0388 4.1270 4.1270 4.4306 4.4306 4.5692 4.5692 4.6773 4.6773 4.8571 4.8571 4.9024 4.9024 5.1595 5.1595 5.4461 5.4461 5.5943 5.5943 5.6693 5.6693 5.8099 5.8099 5.9513 5.9513 6.0000 6.0000 6.3341 6.3341 6.4694 6.4694 9.9489 9.9489 10.0308 10.0308 10.5367 10.5367 10.6343 10.6343 10.9686 10.9686 11.0396 11.0396 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 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 0.4038-0.4646 ( 5842 PWs) bands (ev): -10.1609 -10.1609 -10.1101 -10.1101 -9.8858 -9.8858 -9.8050 -9.8050 -9.3662 -9.3662 -9.3158 -9.3158 -9.0462 -9.0462 -9.0004 -9.0004 2.5798 2.5798 2.6057 2.6057 2.7143 2.7143 2.8303 2.8303 3.0571 3.0571 3.2140 3.2140 3.2590 3.2590 3.3876 3.3876 4.2152 4.2152 4.2485 4.2485 4.4127 4.4127 4.6024 4.6024 4.7699 4.7699 4.8343 4.8343 4.8745 4.8745 5.0378 5.0378 5.3822 5.3822 5.4845 5.4845 5.7231 5.7231 5.8693 5.8693 5.8907 5.8907 5.9758 5.9758 6.2252 6.2252 6.4413 6.4413 9.9882 9.9882 10.0162 10.0162 10.5442 10.5442 10.6042 10.6042 10.9332 10.9332 11.0055 11.0055 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 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 0.4038-0.2660 ( 5848 PWs) bands (ev): -10.1900 -10.1900 -10.0783 -10.0783 -9.7981 -9.7981 -9.7591 -9.7591 -9.4139 -9.4139 -9.3646 -9.3646 -9.0918 -9.0918 -8.9908 -8.9908 2.5068 2.5068 2.5568 2.5568 2.7621 2.7621 2.8593 2.8593 2.9127 2.9127 3.1055 3.1055 3.2991 3.2991 3.4566 3.4566 3.9255 3.9255 4.1842 4.1842 4.3240 4.3240 4.4695 4.4695 4.6153 4.6153 4.7691 4.7691 5.1261 5.1261 5.1450 5.1450 5.4111 5.4111 5.5663 5.5663 5.6119 5.6119 5.7840 5.7840 5.9802 5.9802 6.1865 6.1865 6.4675 6.4675 6.5681 6.5681 10.2679 10.2679 10.3569 10.3569 10.6049 10.6049 10.7417 10.7417 10.9698 10.9698 11.0423 11.0423 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 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 8.6744 ev ! total energy = -299.43071226 Ry Harris-Foulkes estimate = -299.43071226 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.46901575 Ry hartree contribution = 81.97424796 Ry xc contribution = -85.81557365 Ry ewald contribution = -224.12037081 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 43 iterations Writing output data file ZrO2.save init_run : 3.66s CPU 3.78s WALL ( 1 calls) electrons : 354.84s CPU 359.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 3.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 316.30s CPU 320.43s WALL ( 43 calls) sum_band : 37.50s CPU 37.94s WALL ( 43 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 44 calls) v_h : 0.02s CPU 0.02s WALL ( 44 calls) v_xc : 0.18s CPU 0.19s WALL ( 44 calls) newd : 0.52s CPU 0.52s WALL ( 44 calls) mix_rho : 0.20s CPU 0.20s WALL ( 43 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.85s WALL ( 3393 calls) cegterg : 309.26s CPU 312.67s WALL ( 1678 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.33s WALL ( 1677 calls) addusdens : 0.34s CPU 0.35s WALL ( 43 calls) Called by *egterg: h_psi : 189.85s CPU 192.44s WALL ( 7139 calls) s_psi : 9.64s CPU 9.52s WALL ( 7139 calls) g_psi : 0.48s CPU 0.51s WALL ( 5422 calls) cdiaghg : 72.47s CPU 73.20s WALL ( 7100 calls) cegterg:over : 13.38s CPU 13.60s WALL ( 5422 calls) cegterg:upda : 10.21s CPU 10.20s WALL ( 5422 calls) cegterg:last : 5.69s CPU 5.75s WALL ( 2076 calls) cdiaghg:chol : 4.28s CPU 4.34s WALL ( 7100 calls) cdiaghg:inve : 2.88s CPU 2.84s WALL ( 7100 calls) cdiaghg:para : 5.06s CPU 5.21s WALL ( 14200 calls) Called by h_psi: h_psi:vloc : 164.88s CPU 167.15s WALL ( 7139 calls) h_psi:vnl : 24.19s CPU 24.51s WALL ( 7139 calls) add_vuspsi : 10.84s CPU 10.88s WALL ( 7139 calls) General routines calbec : 17.77s CPU 18.05s WALL ( 8816 calls) fft : 0.42s CPU 0.42s WALL ( 1348 calls) ffts : 0.09s CPU 0.08s WALL ( 348 calls) fftw : 181.60s CPU 183.93s WALL ( 1737944 calls) interpolate : 0.22s CPU 0.20s WALL ( 348 calls) Parallel routines fft_scatter : 60.92s CPU 63.11s WALL ( 1739640 calls) PWSCF : 6m 1.88s CPU 6m12.74s WALL This run was terminated on: 21: 3:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=