Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57: 3 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 45 28 8 2079 1002 162 Max 46 29 9 2084 1022 167 Sum 1637 1009 299 74937 36301 5875 bravais-lattice index = 14 lattice parameter (alat) = 6.1341 a.u. unit-cell volume = 759.9228 (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)= 6.134051 celldm(2)= 1.685459 celldm(3)= 1.953481 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 1.685459 0.000000 ) a(3) = ( 0.000000 0.000000 1.953481 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.593310 -0.000000 ) b(3) = ( 0.000000 0.000000 0.511907 ) 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) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8427295 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9767406 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8427295 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9767406 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8427295 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9767406 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8427295 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9767406 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1279767), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2559533), wk = 0.0062500 k( 4) = ( 0.0000000 0.1186620 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1186620 0.1279767), wk = 0.0250000 k( 6) = ( 0.0000000 0.1186620 -0.2559533), wk = 0.0125000 k( 7) = ( 0.0000000 0.2373241 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2373241 0.1279767), wk = 0.0250000 k( 9) = ( 0.0000000 0.2373241 -0.2559533), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1279767), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2559533), wk = 0.0125000 k( 13) = ( 0.1250000 0.1186620 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1186620 0.1279767), wk = 0.0500000 k( 15) = ( 0.1250000 0.1186620 -0.2559533), wk = 0.0250000 k( 16) = ( 0.1250000 0.2373241 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2373241 0.1279767), wk = 0.0500000 k( 18) = ( 0.1250000 0.2373241 -0.2559533), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1279767), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2559533), wk = 0.0125000 k( 22) = ( 0.2500000 0.1186620 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1186620 0.1279767), wk = 0.0500000 k( 24) = ( 0.2500000 0.1186620 -0.2559533), wk = 0.0250000 k( 25) = ( 0.2500000 0.2373241 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2373241 0.1279767), wk = 0.0500000 k( 27) = ( 0.2500000 0.2373241 -0.2559533), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1279767), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2559533), wk = 0.0125000 k( 31) = ( 0.3750000 0.1186620 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1186620 0.1279767), wk = 0.0500000 k( 33) = ( 0.3750000 0.1186620 -0.2559533), wk = 0.0250000 k( 34) = ( 0.3750000 0.2373241 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2373241 0.1279767), wk = 0.0500000 k( 36) = ( 0.3750000 0.2373241 -0.2559533), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1279767), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2559533), wk = 0.0062500 k( 40) = ( -0.5000000 0.1186620 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1186620 0.1279767), wk = 0.0250000 k( 42) = ( -0.5000000 0.1186620 -0.2559533), wk = 0.0125000 k( 43) = ( -0.5000000 0.2373241 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2373241 0.1279767), wk = 0.0250000 k( 45) = ( -0.5000000 0.2373241 -0.2559533), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 74937 G-vectors FFT dimensions: ( 36, 60, 72) Smooth grid: 36301 G-vectors FFT dimensions: ( 27, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 264, 76) NL pseudopotentials 0.35 Mb ( 132, 176) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.02 Mb ( 2084) G-vector shells 0.01 Mb ( 1065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 264, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.41 Mb ( 176, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 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 3.7 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.3 secs total energy = -297.30839973 Ry Harris-Foulkes estimate = -300.55222316 Ry estimated scf accuracy < 4.22643048 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-03, avg # of iterations = 4.4 total cpu time spent up to now is 19.7 secs total energy = -297.55773640 Ry Harris-Foulkes estimate = -301.44264462 Ry estimated scf accuracy < 9.23132368 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-03, avg # of iterations = 2.2 total cpu time spent up to now is 25.0 secs total energy = -297.87231833 Ry Harris-Foulkes estimate = -298.40586328 Ry estimated scf accuracy < 1.46388041 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 5.0 total cpu time spent up to now is 36.9 secs total energy = -299.69381068 Ry Harris-Foulkes estimate = -299.92352137 Ry estimated scf accuracy < 1.61623151 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 1.0 total cpu time spent up to now is 41.5 secs total energy = -299.43242134 Ry Harris-Foulkes estimate = -299.70210711 Ry estimated scf accuracy < 1.18846614 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.1 secs total energy = -299.54931433 Ry Harris-Foulkes estimate = -299.48485579 Ry estimated scf accuracy < 0.43691020 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.7 secs total energy = -299.56919851 Ry Harris-Foulkes estimate = -299.56618959 Ry estimated scf accuracy < 0.57836535 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 55.3 secs total energy = -299.48546727 Ry Harris-Foulkes estimate = -299.57561554 Ry estimated scf accuracy < 0.51696533 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 59.9 secs total energy = -299.40786770 Ry Harris-Foulkes estimate = -299.49305728 Ry estimated scf accuracy < 0.34540558 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 1.7 total cpu time spent up to now is 64.8 secs total energy = -299.39255468 Ry Harris-Foulkes estimate = -299.42724428 Ry estimated scf accuracy < 0.13177180 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.2 total cpu time spent up to now is 76.8 secs total energy = -299.49697691 Ry Harris-Foulkes estimate = -299.49124090 Ry estimated scf accuracy < 0.03348327 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.6 total cpu time spent up to now is 81.6 secs total energy = -299.52324490 Ry Harris-Foulkes estimate = -299.49766977 Ry estimated scf accuracy < 0.04712843 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 4.6 total cpu time spent up to now is 92.1 secs total energy = -299.50071246 Ry Harris-Foulkes estimate = -299.54071994 Ry estimated scf accuracy < 0.23945338 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.7 secs total energy = -299.43715906 Ry Harris-Foulkes estimate = -299.50250524 Ry estimated scf accuracy < 0.16029595 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 107.2 secs total energy = -299.49024817 Ry Harris-Foulkes estimate = -299.48631915 Ry estimated scf accuracy < 0.01177726 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 111.8 secs total energy = -299.49354855 Ry Harris-Foulkes estimate = -299.49072484 Ry estimated scf accuracy < 0.02038052 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.5 total cpu time spent up to now is 122.6 secs total energy = -299.46249643 Ry Harris-Foulkes estimate = -299.50036692 Ry estimated scf accuracy < 0.06598207 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.4 total cpu time spent up to now is 133.6 secs total energy = -299.48608393 Ry Harris-Foulkes estimate = -299.48688011 Ry estimated scf accuracy < 0.01339111 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.2 secs total energy = -299.48412440 Ry Harris-Foulkes estimate = -299.48617359 Ry estimated scf accuracy < 0.01186484 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 142.8 secs total energy = -299.48510943 Ry Harris-Foulkes estimate = -299.48428104 Ry estimated scf accuracy < 0.00767798 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 147.4 secs total energy = -299.48383404 Ry Harris-Foulkes estimate = -299.48517198 Ry estimated scf accuracy < 0.00902839 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 152.0 secs total energy = -299.48356822 Ry Harris-Foulkes estimate = -299.48392509 Ry estimated scf accuracy < 0.00611852 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 156.6 secs total energy = -299.48094598 Ry Harris-Foulkes estimate = -299.48363974 Ry estimated scf accuracy < 0.00519125 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-06, avg # of iterations = 4.9 total cpu time spent up to now is 163.8 secs total energy = -299.48215414 Ry Harris-Foulkes estimate = -299.48217481 Ry estimated scf accuracy < 0.00004342 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 6.8 total cpu time spent up to now is 177.7 secs total energy = -299.48349772 Ry Harris-Foulkes estimate = -299.48415423 Ry estimated scf accuracy < 0.00293546 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 5.0 total cpu time spent up to now is 188.7 secs total energy = -299.48339238 Ry Harris-Foulkes estimate = -299.48360702 Ry estimated scf accuracy < 0.00086313 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 4.6 total cpu time spent up to now is 199.5 secs total energy = -299.48333517 Ry Harris-Foulkes estimate = -299.48344384 Ry estimated scf accuracy < 0.00016394 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 5.0 total cpu time spent up to now is 210.3 secs total energy = -299.48345117 Ry Harris-Foulkes estimate = -299.48343887 Ry estimated scf accuracy < 0.00012767 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 214.9 secs total energy = -299.48339216 Ry Harris-Foulkes estimate = -299.48345179 Ry estimated scf accuracy < 0.00015414 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 2.2 total cpu time spent up to now is 220.2 secs total energy = -299.48339711 Ry Harris-Foulkes estimate = -299.48339861 Ry estimated scf accuracy < 0.00004681 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 224.8 secs total energy = -299.48338717 Ry Harris-Foulkes estimate = -299.48339890 Ry estimated scf accuracy < 0.00004007 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 5.4 total cpu time spent up to now is 232.8 secs total energy = -299.48339751 Ry Harris-Foulkes estimate = -299.48339814 Ry estimated scf accuracy < 0.00000277 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 5.6 total cpu time spent up to now is 244.6 secs total energy = -299.48340926 Ry Harris-Foulkes estimate = -299.48340701 Ry estimated scf accuracy < 0.00000645 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.6 total cpu time spent up to now is 249.6 secs total energy = -299.48340839 Ry Harris-Foulkes estimate = -299.48340946 Ry estimated scf accuracy < 0.00001173 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 254.2 secs total energy = -299.48340639 Ry Harris-Foulkes estimate = -299.48340846 Ry estimated scf accuracy < 0.00000971 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.2 total cpu time spent up to now is 258.9 secs total energy = -299.48340588 Ry Harris-Foulkes estimate = -299.48340648 Ry estimated scf accuracy < 0.00000602 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 263.4 secs total energy = -299.48340693 Ry Harris-Foulkes estimate = -299.48340597 Ry estimated scf accuracy < 0.00000405 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 268.0 secs total energy = -299.48340555 Ry Harris-Foulkes estimate = -299.48340698 Ry estimated scf accuracy < 0.00000593 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.3 total cpu time spent up to now is 272.8 secs total energy = -299.48340310 Ry Harris-Foulkes estimate = -299.48340565 Ry estimated scf accuracy < 0.00000321 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 4.4 total cpu time spent up to now is 283.2 secs total energy = -299.48340473 Ry Harris-Foulkes estimate = -299.48340803 Ry estimated scf accuracy < 0.00001050 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 288.4 secs total energy = -299.48340753 Ry Harris-Foulkes estimate = -299.48340503 Ry estimated scf accuracy < 0.00000431 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 1.7 total cpu time spent up to now is 293.4 secs total energy = -299.48340265 Ry Harris-Foulkes estimate = -299.48340777 Ry estimated scf accuracy < 0.00000931 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 4.5 total cpu time spent up to now is 304.4 secs total energy = -299.48340604 Ry Harris-Foulkes estimate = -299.48340568 Ry estimated scf accuracy < 0.00000123 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.1 total cpu time spent up to now is 309.0 secs total energy = -299.48340550 Ry Harris-Foulkes estimate = -299.48340607 Ry estimated scf accuracy < 0.00000199 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 313.6 secs total energy = -299.48340516 Ry Harris-Foulkes estimate = -299.48340554 Ry estimated scf accuracy < 0.00000101 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 318.2 secs total energy = -299.48340522 Ry Harris-Foulkes estimate = -299.48340522 Ry estimated scf accuracy < 0.00000026 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-10, avg # of iterations = 4.2 total cpu time spent up to now is 328.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4529 PWs) bands (ev): -8.7592 -8.7592 -7.1723 -7.1723 -6.8673 -6.8673 -6.7621 -6.7621 -6.3625 -6.3625 -6.1664 -6.1664 -6.0256 -6.0256 -5.8049 -5.8049 4.8658 4.8658 5.0465 5.0465 5.2671 5.2671 5.4978 5.4978 6.0075 6.0075 6.2461 6.2461 6.2771 6.2771 6.3555 6.3555 6.6442 6.6442 6.7069 6.7069 6.9814 6.9814 7.0827 7.0827 7.6076 7.6076 7.8642 7.8642 7.9468 7.9468 8.0053 8.0053 8.5373 8.5373 8.9185 8.9185 9.0460 9.0460 9.4283 9.4283 9.5111 9.5111 10.0918 10.0918 10.4115 10.4115 10.4717 10.4717 13.1737 13.1737 14.3315 14.3315 14.3452 14.3452 14.4715 14.4715 15.3132 15.3132 15.5193 15.5193 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 0.1280 ( 4529 PWs) bands (ev): -8.5941 -8.5941 -7.5650 -7.5650 -6.8125 -6.8125 -6.6689 -6.6689 -6.2740 -6.2740 -6.1801 -6.1801 -6.0015 -6.0015 -5.8225 -5.8225 4.7027 4.7027 5.0203 5.0203 5.3846 5.3846 5.4287 5.4287 5.6588 5.6588 5.9087 5.9087 6.1938 6.1938 6.5949 6.5949 6.6845 6.6845 6.9907 6.9907 7.2311 7.2311 7.3070 7.3070 7.6397 7.6397 7.9362 7.9362 7.9938 7.9938 8.0441 8.0441 8.5016 8.5016 8.8551 8.8551 9.2774 9.2774 9.3234 9.3234 9.7054 9.7054 10.0152 10.0152 10.0950 10.0950 10.3006 10.3006 13.5135 13.5135 14.2968 14.2968 14.4178 14.4178 14.5583 14.5583 15.1784 15.1784 15.2630 15.2630 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 0.0000-0.2560 ( 4554 PWs) bands (ev): -8.1479 -8.1479 -8.1479 -8.1479 -6.7075 -6.7075 -6.7075 -6.7075 -6.2042 -6.2042 -6.2042 -6.2042 -5.8990 -5.8990 -5.8990 -5.8990 4.7749 4.7749 4.7749 4.7749 5.1809 5.1809 5.1809 5.1809 6.1058 6.1058 6.1058 6.1058 6.2437 6.2437 6.2437 6.2437 6.6825 6.6825 6.6825 6.6825 7.5389 7.5389 7.5389 7.5389 7.6238 7.6238 7.6238 7.6238 8.4649 8.4649 8.4649 8.4649 8.8215 8.8215 8.8215 8.8215 9.1209 9.1209 9.1209 9.1209 9.8790 9.8790 9.8790 9.8790 9.9526 9.9526 9.9526 9.9526 14.1410 14.1410 14.1410 14.1410 14.7816 14.7816 14.7817 14.7817 14.8710 14.8710 14.8711 14.8711 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 0.1187-0.0000 ( 4535 PWs) bands (ev): -8.6266 -8.6266 -7.3307 -7.3307 -6.8705 -6.8705 -6.7290 -6.7290 -6.3856 -6.3856 -6.1630 -6.1630 -6.0637 -6.0637 -5.7643 -5.7643 4.8571 4.8571 5.1132 5.1132 5.1309 5.1309 5.4989 5.4989 5.7916 5.7916 5.8209 5.8209 5.9876 5.9876 6.4101 6.4101 6.7880 6.7880 6.9091 6.9091 7.0911 7.0911 7.3347 7.3347 7.4857 7.4857 7.9614 7.9614 8.2868 8.2868 8.4071 8.4071 8.4239 8.4239 8.7605 8.7605 8.8947 8.8947 9.5538 9.5538 9.5817 9.5817 9.9026 9.9026 10.2700 10.2700 10.4005 10.4005 13.4105 13.4105 14.3625 14.3625 14.5881 14.5881 14.8473 14.8473 15.4710 15.4710 15.5485 15.5485 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 0.1187 0.1280 ( 4523 PWs) bands (ev): -8.4687 -8.4687 -7.5276 -7.5276 -7.0278 -7.0278 -6.6664 -6.6664 -6.2967 -6.2967 -6.1098 -6.1098 -6.0401 -6.0401 -5.7990 -5.7990 4.6758 4.6758 5.0339 5.0339 5.2626 5.2626 5.6222 5.6222 5.6362 5.6362 5.7729 5.7729 5.9461 5.9461 6.2008 6.2008 6.7233 6.7233 7.0812 7.0812 7.4180 7.4180 7.4747 7.4747 7.6849 7.6849 7.8794 7.8794 8.1387 8.1387 8.3190 8.3190 8.5613 8.5613 8.6664 8.6664 9.2299 9.2299 9.5253 9.5253 9.6146 9.6146 9.7602 9.7602 10.1364 10.1364 10.2569 10.2569 13.7050 13.7050 14.4829 14.4829 14.6463 14.6463 14.6987 14.6987 15.3039 15.3039 15.5007 15.5007 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 0.1187-0.2560 ( 4534 PWs) bands (ev): -8.0460 -8.0460 -8.0460 -8.0460 -6.8700 -6.8700 -6.8700 -6.8700 -6.1468 -6.1468 -6.1468 -6.1468 -5.9067 -5.9067 -5.9067 -5.9067 4.7107 4.7107 4.7107 4.7107 5.3861 5.3861 5.3861 5.3861 5.9393 5.9393 5.9393 5.9393 5.9842 5.9842 5.9842 5.9842 6.7170 6.7170 6.7170 6.7170 7.5920 7.5920 7.5920 7.5920 7.8954 7.8954 7.8954 7.8954 8.2689 8.2689 8.2689 8.2689 8.8709 8.8709 8.8709 8.8709 9.1381 9.1381 9.1381 9.1381 9.7685 9.7685 9.7685 9.7685 10.0203 10.0203 10.0203 10.0203 14.3243 14.3243 14.3243 14.3243 14.8998 14.8998 14.8998 14.8998 14.9477 14.9477 14.9477 14.9477 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 0.2373-0.0000 ( 4522 PWs) bands (ev): -8.2644 -8.2644 -7.7755 -7.7755 -6.7266 -6.7266 -6.6524 -6.6524 -6.4650 -6.4650 -6.4030 -6.4030 -5.8902 -5.8902 -5.7773 -5.7773 4.9170 4.9170 4.9251 4.9251 5.0327 5.0327 5.2990 5.2990 5.5068 5.5068 5.5933 5.5933 6.2353 6.2353 6.5180 6.5180 6.8402 6.8402 6.8653 6.8653 6.9973 6.9973 7.0360 7.0360 8.1148 8.1148 8.2006 8.2006 8.3600 8.3600 8.3700 8.3700 8.7401 8.7401 8.9398 8.9398 9.1548 9.1548 9.2800 9.2800 9.5042 9.5042 9.8247 9.8247 9.9737 9.9737 10.2140 10.2140 13.9288 13.9288 14.3865 14.3865 14.9358 14.9358 15.4444 15.4444 15.5043 15.5043 15.5435 15.5435 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 0.2373 0.1280 ( 4530 PWs) bands (ev): -8.1292 -8.1292 -7.6994 -7.6994 -7.0994 -7.0994 -6.8579 -6.8579 -6.2647 -6.2647 -6.1673 -6.1673 -5.9260 -5.9260 -5.8204 -5.8204 4.7571 4.7571 4.9966 4.9966 5.0458 5.0458 5.2179 5.2179 5.6059 5.6059 5.6886 5.6886 6.1766 6.1766 6.3926 6.3926 6.7488 6.7488 6.8904 6.8904 7.0822 7.0822 7.2044 7.2044 7.9903 7.9903 8.2793 8.2793 8.3338 8.3338 8.4436 8.4436 8.7544 8.7544 8.9068 8.9068 9.1500 9.1500 9.2853 9.2853 9.6537 9.6537 9.6882 9.6882 9.8913 9.8913 10.1598 10.1598 14.1831 14.1831 14.5399 14.5399 14.9492 14.9492 15.2932 15.2932 15.3496 15.3496 15.5622 15.5622 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 0.2373-0.2560 ( 4516 PWs) bands (ev): -7.8000 -7.8000 -7.8000 -7.8000 -7.1919 -7.1919 -7.1919 -7.1919 -6.0429 -6.0429 -6.0429 -6.0429 -5.9521 -5.9521 -5.9521 -5.9521 4.7600 4.7600 4.7600 4.7600 5.1923 5.1923 5.1923 5.1923 5.7663 5.7663 5.7663 5.7663 6.2186 6.2186 6.2186 6.2186 6.6913 6.6913 6.6913 6.6913 7.2185 7.2185 7.2185 7.2185 8.2349 8.2349 8.2349 8.2349 8.4986 8.4986 8.4986 8.4986 8.6258 8.6258 8.6258 8.6258 9.3921 9.3921 9.3921 9.3921 9.5468 9.5468 9.5468 9.5468 9.9745 9.9745 9.9745 9.9745 14.8005 14.8005 14.8005 14.8005 15.0448 15.0448 15.0448 15.0448 15.1393 15.1393 15.1393 15.1393 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 = 0.1250-0.0000-0.0000 ( 4534 PWs) bands (ev): -8.6085 -8.6085 -7.1373 -7.1373 -6.8381 -6.8381 -6.7605 -6.7605 -6.3717 -6.3717 -6.1990 -6.1990 -6.0434 -6.0434 -5.8803 -5.8803 4.7775 4.7775 5.0630 5.0630 5.1028 5.1028 5.2262 5.2262 6.1115 6.1115 6.1191 6.1191 6.4154 6.4154 6.6253 6.6253 6.6927 6.6927 6.7721 6.7721 6.8483 6.8483 7.4046 7.4046 7.4724 7.4724 7.4978 7.4978 7.9008 7.9008 8.4485 8.4485 8.5835 8.5835 8.8403 8.8403 9.2796 9.2796 9.3557 9.3557 9.5315 9.5315 9.9470 9.9470 10.0744 10.0744 10.2958 10.2958 13.3153 13.3153 14.3476 14.3476 14.4418 14.4418 14.8966 14.8966 15.6505 15.6505 15.7226 15.7226 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 = 0.1250-0.0000 0.1280 ( 4549 PWs) bands (ev): -8.4520 -8.4520 -7.4881 -7.4881 -6.7929 -6.7929 -6.6901 -6.6901 -6.2955 -6.2955 -6.2165 -6.2165 -6.0206 -6.0206 -5.8887 -5.8887 4.7240 4.7240 4.9784 4.9784 5.1553 5.1553 5.5204 5.5204 5.5927 5.5927 6.0771 6.0771 6.3110 6.3110 6.3285 6.3285 6.6040 6.6040 6.9945 6.9945 7.1209 7.1209 7.6449 7.6449 7.6620 7.6620 7.7924 7.7924 8.1290 8.1290 8.1660 8.1660 8.6494 8.6494 8.6886 8.6886 9.1610 9.1610 9.4530 9.4530 9.6156 9.6156 9.7262 9.7262 9.9142 9.9142 10.4237 10.4237 13.6533 13.6533 14.4189 14.4189 14.4511 14.4511 14.9710 14.9710 15.3449 15.3449 15.3947 15.3947 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 = 0.1250-0.0000-0.2560 ( 4548 PWs) bands (ev): -8.0310 -8.0310 -8.0302 -8.0302 -6.7182 -6.7182 -6.7051 -6.7051 -6.2436 -6.2436 -6.2400 -6.2400 -5.9469 -5.9469 -5.9348 -5.9348 4.9216 4.9216 4.9429 4.9429 5.0512 5.0512 5.0574 5.0574 5.9665 5.9665 5.9789 5.9789 6.2282 6.2282 6.2314 6.2314 6.7132 6.7132 6.7240 6.7240 7.4053 7.4053 7.4264 7.4264 8.0247 8.0247 8.0356 8.0356 8.4688 8.4688 8.4736 8.4736 8.6133 8.6133 8.6154 8.6154 8.8198 8.8198 8.8244 8.8244 9.8308 9.8308 9.8368 9.8368 10.1439 10.1439 10.1528 10.1528 14.2942 14.2942 14.3039 14.3039 14.7769 14.7769 14.7910 14.7910 15.0890 15.0890 15.0993 15.0994 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 = 0.1250 0.1187-0.0000 ( 4520 PWs) bands (ev): -8.4837 -8.4837 -7.2849 -7.2849 -6.8315 -6.8315 -6.7293 -6.7293 -6.3860 -6.3860 -6.1626 -6.1626 -6.1201 -6.1201 -5.8499 -5.8499 4.7920 4.7920 4.9721 4.9721 4.9858 4.9858 5.4078 5.4078 5.5442 5.5442 6.1080 6.1080 6.2640 6.2640 6.3527 6.3527 6.7364 6.7364 7.0293 7.0293 7.0484 7.0484 7.3510 7.3510 7.5622 7.5622 7.9553 7.9553 8.1809 8.1809 8.3677 8.3677 8.7923 8.7923 8.7968 8.7968 9.1412 9.1412 9.2929 9.2929 9.4309 9.4309 9.5928 9.5928 10.2275 10.2275 10.3401 10.3401 13.5681 13.5681 14.4804 14.4804 14.8243 14.8243 14.9522 14.9522 15.6310 15.6310 15.7472 15.7472 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 = 0.1250 0.1187 0.1280 ( 4536 PWs) bands (ev): -8.3343 -8.3343 -7.4585 -7.4585 -6.9832 -6.9832 -6.6745 -6.6745 -6.3075 -6.3075 -6.1606 -6.1606 -6.0640 -6.0640 -5.8742 -5.8742 4.6832 4.6832 4.9835 4.9835 5.2373 5.2373 5.3489 5.3489 5.4209 5.4209 5.9705 5.9705 6.2533 6.2533 6.3498 6.3498 6.6148 6.6148 7.0356 7.0356 7.1157 7.1157 7.4660 7.4660 7.7709 7.7709 7.8965 7.8965 8.1811 8.1811 8.4994 8.4994 8.7049 8.7049 8.8088 8.8088 9.0290 9.0290 9.3288 9.3288 9.5505 9.5505 9.6412 9.6412 10.0679 10.0679 10.3541 10.3541 13.8533 13.8533 14.5811 14.5811 14.7229 14.7229 15.0429 15.0429 15.3667 15.3667 15.5965 15.5965 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 = 0.1250 0.1187-0.2560 ( 4524 PWs) bands (ev): -7.9369 -7.9369 -7.9356 -7.9356 -6.8542 -6.8542 -6.8441 -6.8441 -6.1951 -6.1951 -6.1930 -6.1930 -5.9581 -5.9581 -5.9486 -5.9486 4.8099 4.8099 4.8257 4.8257 5.2175 5.2175 5.2196 5.2196 5.6887 5.6887 5.6950 5.6950 6.3291 6.3291 6.3395 6.3395 6.7912 6.7912 6.8029 6.8029 7.2430 7.2430 7.2469 7.2469 8.0157 8.0157 8.0189 8.0189 8.4023 8.4023 8.4160 8.4160 8.6520 8.6520 8.6572 8.6572 9.0699 9.0699 9.0710 9.0710 9.8689 9.8689 9.8782 9.8782 10.0432 10.0432 10.0543 10.0543 14.4608 14.4608 14.4644 14.4644 14.8788 14.8788 14.8860 14.8860 15.2816 15.2816 15.3385 15.3386 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 = 0.1250 0.2373-0.0000 ( 4539 PWs) bands (ev): -8.1443 -8.1443 -7.6908 -7.6908 -6.7088 -6.7088 -6.6594 -6.6594 -6.4451 -6.4451 -6.3698 -6.3698 -5.9738 -5.9738 -5.8706 -5.8706 4.8056 4.8056 4.8320 4.8320 4.8632 4.8632 5.0903 5.0903 5.7839 5.7839 5.8941 5.8941 5.9505 5.9505 6.1517 6.1517 6.7871 6.7871 7.0647 7.0647 7.4829 7.4829 7.6733 7.6733 7.7797 7.7797 8.0989 8.0989 8.1923 8.1923 8.3852 8.3852 8.4662 8.4662 8.7876 8.7876 9.1476 9.1476 9.2752 9.2752 9.6031 9.6031 9.7880 9.7880 10.0459 10.0459 10.1925 10.1925 14.0931 14.0931 14.5096 14.5096 15.1046 15.1046 15.3002 15.3002 15.6111 15.6111 15.7023 15.7023 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 = 0.1250 0.2373 0.1280 ( 4519 PWs) bands (ev): -8.0175 -8.0175 -7.6222 -7.6222 -7.0394 -7.0394 -6.8287 -6.8287 -6.2783 -6.2783 -6.1876 -6.1876 -5.9997 -5.9997 -5.9031 -5.9031 4.6798 4.6798 4.8664 4.8664 5.0027 5.0027 5.1224 5.1224 5.7562 5.7562 5.9244 5.9244 6.0302 6.0302 6.1534 6.1534 6.8108 6.8108 6.9259 6.9259 7.3758 7.3758 7.6052 7.6052 7.7090 7.7090 7.8781 7.8781 8.0767 8.0767 8.2832 8.2832 8.7655 8.7655 9.1018 9.1018 9.2420 9.2420 9.4784 9.4784 9.5649 9.5649 9.7181 9.7181 9.9706 9.9706 10.0977 10.0977 14.3001 14.3001 14.6491 14.6491 15.1328 15.1328 15.2431 15.2431 15.4531 15.4531 15.6546 15.6546 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 = 0.1250 0.2373-0.2560 ( 4518 PWs) bands (ev): -7.7134 -7.7134 -7.7118 -7.7118 -7.1313 -7.1313 -7.1267 -7.1267 -6.1012 -6.1012 -6.1008 -6.1008 -6.0049 -6.0049 -6.0004 -6.0004 4.7376 4.7376 4.7451 4.7451 5.1349 5.1349 5.1351 5.1351 5.8078 5.8078 5.8090 5.8090 6.1235 6.1235 6.1314 6.1314 6.9922 6.9922 6.9990 6.9990 7.2599 7.2599 7.2606 7.2606 7.7251 7.7251 7.7264 7.7264 8.0254 8.0254 8.0258 8.0258 9.2142 9.2142 9.2324 9.2324 9.4413 9.4413 9.4500 9.4500 9.7424 9.7424 9.7432 9.7432 9.8376 9.8376 9.8398 9.8398 14.8590 14.8590 14.8675 14.8675 15.0181 15.0181 15.0290 15.0290 15.3186 15.3186 15.3400 15.3400 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 = 0.2500-0.0000-0.0000 ( 4538 PWs) bands (ev): -8.1940 -8.1940 -7.0584 -7.0584 -6.7937 -6.7937 -6.7589 -6.7589 -6.3813 -6.3813 -6.2691 -6.2691 -6.1350 -6.1350 -6.0701 -6.0701 4.2051 4.2051 4.8588 4.8588 5.3908 5.3908 5.5834 5.5834 5.6569 5.6569 6.2033 6.2033 6.2890 6.2890 6.4547 6.4547 6.6881 6.6881 6.7181 6.7181 6.7902 6.7902 7.2309 7.2309 7.6657 7.6657 8.2694 8.2694 8.4961 8.4961 8.6867 8.6867 8.7173 8.7173 8.8074 8.8074 9.1394 9.1394 9.2854 9.2854 9.3186 9.3186 9.5678 9.5678 9.7096 9.7096 9.8427 9.8427 13.8649 13.8649 14.4741 14.4741 14.7639 14.7639 15.6621 15.6621 15.9640 15.9640 16.1338 16.1338 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 = 0.2500-0.0000 0.1280 ( 4541 PWs) bands (ev): -8.0634 -8.0634 -7.2935 -7.2935 -6.7694 -6.7694 -6.7358 -6.7358 -6.3498 -6.3498 -6.3022 -6.3022 -6.1104 -6.1104 -6.0569 -6.0569 4.2699 4.2699 5.1483 5.1483 5.3267 5.3267 5.5640 5.5640 5.6166 5.6166 5.9647 5.9647 6.1894 6.1894 6.3549 6.3549 6.5533 6.5533 6.8206 6.8206 6.9617 6.9617 7.2869 7.2869 7.9545 7.9545 8.2371 8.2371 8.4718 8.4718 8.5259 8.5259 8.6827 8.6827 8.8127 8.8127 8.9248 8.9248 9.0263 9.0263 9.3722 9.3722 9.5601 9.5601 9.8857 9.8857 10.2076 10.2076 14.1579 14.1579 14.5623 14.5623 14.7213 14.7213 15.5998 15.5998 15.6518 15.6518 15.7992 15.7993 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 = 0.2500-0.0000-0.2560 ( 4540 PWs) bands (ev): -7.7175 -7.7175 -7.7165 -7.7165 -6.7433 -6.7433 -6.7247 -6.7247 -6.3383 -6.3383 -6.3304 -6.3304 -6.0727 -6.0727 -6.0588 -6.0588 4.6643 4.6643 4.6803 4.6803 5.5282 5.5282 5.5458 5.5458 5.7697 5.7697 5.8029 5.8029 6.1387 6.1387 6.1468 6.1468 6.7486 6.7486 6.7548 6.7548 7.2682 7.2682 7.2728 7.2728 7.9712 7.9712 7.9789 7.9789 8.3276 8.3276 8.3332 8.3332 8.7578 8.7578 8.7617 8.7617 9.0142 9.0142 9.0220 9.0220 9.4579 9.4579 9.4580 9.4580 10.2265 10.2265 10.2302 10.2302 14.6547 14.6547 14.6640 14.6640 14.9120 14.9120 14.9343 14.9343 15.4967 15.4967 15.5169 15.5169 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 = 0.2500 0.1187-0.0000 ( 4543 PWs) bands (ev): -8.0926 -8.0926 -7.1746 -7.1746 -6.7624 -6.7624 -6.7284 -6.7284 -6.3823 -6.3823 -6.2483 -6.2483 -6.1946 -6.1946 -6.0716 -6.0716 4.3551 4.3551 4.5398 4.5398 4.9644 4.9644 5.7058 5.7058 5.7690 5.7690 5.9267 5.9267 6.2078 6.2078 6.3843 6.3843 6.7505 6.7505 6.9164 6.9164 7.0442 7.0442 7.5211 7.5211 7.9503 7.9503 8.0074 8.0074 8.2138 8.2138 8.3651 8.3651 8.5916 8.5916 9.0675 9.0675 9.1786 9.1786 9.2737 9.2737 9.3372 9.3372 9.6237 9.6237 9.8211 9.8211 10.0713 10.0713 14.1066 14.1066 14.7074 14.7074 14.9092 14.9092 15.5665 15.5665 15.9011 15.9011 16.0189 16.0189 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 = 0.2500 0.1187 0.1280 ( 4541 PWs) bands (ev): -7.9689 -7.9689 -7.2864 -7.2864 -6.8818 -6.8818 -6.6989 -6.6989 -6.3453 -6.3453 -6.2927 -6.2927 -6.1365 -6.1365 -6.0664 -6.0664 4.3310 4.3310 4.9157 4.9157 5.0812 5.0812 5.4504 5.4504 5.7637 5.7637 5.9017 5.9017 6.0140 6.0140 6.2753 6.2753 6.6819 6.6819 6.9849 6.9849 7.1922 7.1922 7.3585 7.3585 7.9058 7.9058 8.0550 8.0550 8.3151 8.3151 8.4860 8.4860 8.5366 8.5366 8.8717 8.8717 9.1209 9.1209 9.3315 9.3315 9.3361 9.3361 9.6590 9.6590 9.8824 9.8824 10.2712 10.2712 14.3340 14.3340 14.7510 14.7510 14.8897 14.8897 15.5134 15.5134 15.6160 15.6160 15.9016 15.9017 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 = 0.2500 0.1187-0.2560 ( 4538 PWs) bands (ev): -7.6460 -7.6460 -7.6443 -7.6443 -6.8153 -6.8153 -6.7992 -6.7992 -6.3195 -6.3195 -6.3123 -6.3123 -6.0864 -6.0864 -6.0759 -6.0759 4.6932 4.6932 4.7130 4.7130 5.3392 5.3392 5.3538 5.3538 5.5943 5.5943 5.6018 5.6018 6.3715 6.3715 6.3751 6.3751 6.5948 6.5948 6.5983 6.5983 7.4080 7.4080 7.4125 7.4125 7.8765 7.8765 7.8766 7.8766 8.2497 8.2497 8.2681 8.2681 8.8031 8.8031 8.8047 8.8047 9.1825 9.1825 9.1838 9.1838 9.5638 9.5638 9.5693 9.5693 10.2114 10.2114 10.2148 10.2148 14.7847 14.7847 14.7873 14.7873 15.0031 15.0031 15.0286 15.0286 15.6273 15.6273 15.6300 15.6300 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 = 0.2500 0.2373-0.0000 ( 4536 PWs) bands (ev): -7.8212 -7.8212 -7.4718 -7.4718 -6.6942 -6.6942 -6.6653 -6.6653 -6.3902 -6.3902 -6.3148 -6.3148 -6.1794 -6.1794 -6.1080 -6.1080 4.2927 4.2927 4.4507 4.4507 4.7423 4.7423 5.2703 5.2703 5.7011 5.7011 5.7337 5.7337 6.3637 6.3637 6.6087 6.6087 6.9489 6.9489 7.1390 7.1390 7.2260 7.2260 7.5032 7.5032 7.7263 7.7263 7.7805 7.7805 8.2018 8.2018 8.5522 8.5522 8.7377 8.7377 8.7942 8.7942 8.9464 8.9464 9.2901 9.2901 9.4827 9.4827 9.6967 9.6967 10.1121 10.1121 10.3293 10.3293 14.5750 14.5750 14.8560 14.8560 15.2676 15.2676 15.4614 15.4614 15.7598 15.7598 15.8180 15.8180 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 = 0.2500 0.2373 0.1280 ( 4533 PWs) bands (ev): -7.7196 -7.7196 -7.4237 -7.4237 -6.8961 -6.8961 -6.7671 -6.7671 -6.3253 -6.3253 -6.2754 -6.2754 -6.1562 -6.1562 -6.1057 -6.1057 4.3724 4.3724 4.5783 4.5783 4.9179 4.9179 5.1961 5.1961 5.7835 5.7835 5.8687 5.8687 6.2076 6.2076 6.3847 6.3847 6.7056 6.7056 6.7986 6.7986 7.1961 7.1961 7.3502 7.3502 7.9467 7.9467 8.1031 8.1031 8.1728 8.1728 8.3089 8.3089 8.6939 8.6939 8.9782 8.9782 9.1279 9.1279 9.3901 9.3901 9.5740 9.5740 9.7137 9.7137 10.0423 10.0423 10.3148 10.3148 14.6836 14.6836 14.8960 14.8960 15.2678 15.2678 15.5116 15.5116 15.5936 15.5936 15.8563 15.8563 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 = 0.2500 0.2373-0.2560 ( 4522 PWs) bands (ev): -7.4873 -7.4873 -7.4850 -7.4850 -6.9763 -6.9763 -6.9686 -6.9686 -6.2721 -6.2721 -6.2689 -6.2689 -6.1192 -6.1192 -6.1156 -6.1156 4.6952 4.6952 4.7093 4.7093 4.9443 4.9443 4.9525 4.9525 5.8326 5.8326 5.8357 5.8357 6.2874 6.2874 6.2908 6.2908 6.6840 6.6840 6.6941 6.6941 7.1273 7.1273 7.1297 7.1297 7.8595 7.8595 7.8664 7.8664 8.1620 8.1620 8.1711 8.1711 9.1017 9.1017 9.1090 9.1090 9.3378 9.3378 9.3419 9.3419 9.7277 9.7277 9.7285 9.7285 10.1237 10.1237 10.1262 10.1262 15.0076 15.0076 15.0111 15.0111 15.1132 15.1132 15.1220 15.1220 15.7129 15.7129 15.7434 15.7434 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 = 0.3750-0.0000-0.0000 ( 4560 PWs) bands (ev): -7.6221 -7.6221 -6.9754 -6.9754 -6.8131 -6.8131 -6.7833 -6.7833 -6.3686 -6.3686 -6.3394 -6.3394 -6.3157 -6.3157 -6.2915 -6.2915 4.1324 4.1324 4.7530 4.7530 5.1530 5.1530 5.2368 5.2368 5.4930 5.4930 5.9007 5.9007 6.0711 6.0711 6.5998 6.5998 6.8003 6.8003 7.1057 7.1057 7.2313 7.2313 7.7439 7.7439 7.9272 7.9272 8.2578 8.2578 8.4642 8.4642 8.6092 8.6092 8.6615 8.6615 8.8080 8.8080 8.8325 8.8325 9.1426 9.1426 9.1932 9.1932 9.5861 9.5861 9.6465 9.6465 9.7547 9.7547 14.7053 14.7053 14.8080 14.8080 15.0121 15.0121 16.2283 16.2283 16.2492 16.2494 16.2707 16.2707 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 = 0.3750-0.0000 0.1280 ( 4543 PWs) bands (ev): -7.5352 -7.5352 -7.0739 -7.0739 -6.8005 -6.8005 -6.7821 -6.7821 -6.4130 -6.4130 -6.3867 -6.3867 -6.2959 -6.2959 -6.2547 -6.2547 4.1977 4.1977 5.0099 5.0099 5.1397 5.1397 5.4791 5.4791 5.5328 5.5328 5.7989 5.7989 6.0297 6.0297 6.5091 6.5091 6.7603 6.7603 6.7861 6.7861 7.1996 7.1996 7.6882 7.6882 7.8528 7.8528 8.2407 8.2407 8.4322 8.4322 8.6500 8.6500 8.6781 8.6781 8.6943 8.6943 8.9108 8.9108 9.1017 9.1017 9.3562 9.3562 9.5834 9.5834 9.7259 9.7259 9.8530 9.8530 14.7051 14.7051 14.9285 14.9285 15.0618 15.0618 16.0355 16.0355 16.1559 16.1559 16.1840 16.1840 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 = 0.3750-0.0000-0.2560 ( 4526 PWs) bands (ev): -7.3130 -7.3130 -7.3127 -7.3127 -6.7886 -6.7886 -6.7734 -6.7734 -6.4400 -6.4400 -6.4246 -6.4246 -6.2621 -6.2621 -6.2601 -6.2601 4.5843 4.5843 4.5869 4.5869 5.5530 5.5530 5.5877 5.5877 5.6590 5.6590 5.6720 5.6720 6.2345 6.2345 6.2494 6.2494 6.7359 6.7359 6.7469 6.7469 7.0896 7.0896 7.1028 7.1028 8.1345 8.1345 8.1371 8.1371 8.4822 8.4822 8.4881 8.4881 8.7354 8.7354 8.7439 8.7439 9.0756 9.0756 9.0794 9.0794 9.3589 9.3589 9.3678 9.3678 9.9469 9.9469 9.9537 9.9537 14.7922 14.7922 14.8081 14.8081 15.5961 15.5961 15.6237 15.6237 16.1082 16.1082 16.1227 16.1227 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 = 0.3750 0.1187-0.0000 ( 4546 PWs) bands (ev): -7.5582 -7.5582 -7.0427 -7.0427 -6.7830 -6.7830 -6.7520 -6.7520 -6.3759 -6.3759 -6.3473 -6.3473 -6.3225 -6.3225 -6.2998 -6.2998 4.3041 4.3041 4.3794 4.3794 4.7584 4.7584 5.1507 5.1507 5.5663 5.5663 5.9672 5.9672 6.4014 6.4014 6.4912 6.4912 6.8811 6.8811 6.9199 6.9199 7.1602 7.1602 7.6323 7.6323 7.9057 7.9057 7.9688 7.9688 8.5241 8.5241 8.6674 8.6674 8.8354 8.8354 8.9045 8.9045 9.0807 9.0807 9.2694 9.2694 9.3382 9.3382 9.5494 9.5494 9.5754 9.5754 9.9518 9.9518 14.8936 14.8936 14.9842 14.9842 15.0885 15.0885 16.0873 16.0873 16.1413 16.1413 16.2084 16.2084 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 = 0.3750 0.1187 0.1280 ( 4545 PWs) bands (ev): -7.4773 -7.4773 -7.0881 -7.0881 -6.8132 -6.8132 -6.7560 -6.7560 -6.4240 -6.4240 -6.4021 -6.4021 -6.2939 -6.2939 -6.2592 -6.2592 4.2476 4.2476 4.8593 4.8593 4.9277 4.9277 5.1749 5.1749 5.5961 5.5961 5.8675 5.8675 5.9828 5.9828 6.4057 6.4057 6.4937 6.4937 6.8939 6.8939 7.4675 7.4675 7.6827 7.6827 7.8606 7.8606 8.2517 8.2517 8.3789 8.3789 8.7157 8.7157 8.7455 8.7455 8.8262 8.8262 8.9376 8.9376 9.2316 9.2316 9.2852 9.2852 9.6261 9.6261 9.8328 9.8328 9.9880 9.9880 14.8572 14.8572 15.0254 15.0254 15.2170 15.2170 15.9713 15.9713 16.0871 16.0871 16.2398 16.2398 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 = 0.3750 0.1187-0.2560 ( 4532 PWs) bands (ev): -7.2760 -7.2760 -7.2747 -7.2747 -6.7995 -6.7995 -6.7842 -6.7842 -6.4521 -6.4521 -6.4382 -6.4382 -6.2617 -6.2617 -6.2596 -6.2596 4.6343 4.6343 4.6392 4.6392 5.2884 5.2884 5.2964 5.2964 5.6899 5.6899 5.6949 5.6949 5.9643 5.9643 5.9669 5.9669 6.5295 6.5295 6.5349 6.5349 7.6957 7.6957 7.7022 7.7022 7.9792 7.9792 7.9898 7.9898 8.5747 8.5747 8.5850 8.5850 8.7326 8.7326 8.7356 8.7356 9.0742 9.0742 9.0752 9.0752 9.4963 9.4963 9.4983 9.4983 9.9903 9.9903 9.9996 9.9996 14.9204 14.9204 14.9362 14.9362 15.6102 15.6102 15.6246 15.6246 16.1569 16.1569 16.1767 16.1767 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 = 0.3750 0.2373-0.0000 ( 4551 PWs) bands (ev): -7.3937 -7.3937 -7.1976 -7.1976 -6.7430 -6.7430 -6.7082 -6.7082 -6.3765 -6.3765 -6.3622 -6.3622 -6.3330 -6.3330 -6.3213 -6.3213 4.0901 4.0901 4.2327 4.2327 4.7560 4.7560 5.0322 5.0322 5.3684 5.3684 5.6729 5.6729 6.2927 6.2927 6.7605 6.7605 7.0425 7.0425 7.0659 7.0659 7.2074 7.2074 7.3208 7.3208 7.7610 7.7610 8.1756 8.1756 8.2950 8.2950 8.6689 8.6689 8.9132 8.9132 8.9320 8.9320 9.2315 9.2315 9.2814 9.2814 9.4394 9.4394 9.6509 9.6509 9.9767 9.9767 10.1292 10.1292 15.2040 15.2040 15.2973 15.2973 15.3423 15.3423 15.7665 15.7665 16.1136 16.1136 16.1487 16.1487 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 = 0.3750 0.2373 0.1280 ( 4553 PWs) bands (ev): -7.3319 -7.3319 -7.1740 -7.1740 -6.7912 -6.7912 -6.7485 -6.7485 -6.4349 -6.4349 -6.4264 -6.4264 -6.2877 -6.2877 -6.2733 -6.2733 4.2304 4.2304 4.4195 4.4195 5.0112 5.0112 5.1607 5.1607 5.3350 5.3350 5.5078 5.5078 6.0913 6.0913 6.3026 6.3026 6.8343 6.8343 6.9271 6.9271 7.1336 7.1336 7.3960 7.3960 8.1114 8.1114 8.4463 8.4463 8.5646 8.5646 8.6292 8.6292 8.8191 8.8191 8.9085 8.9085 8.9695 8.9695 9.0457 9.0457 9.5967 9.5967 9.7676 9.7676 10.0427 10.0427 10.1366 10.1366 15.1943 15.1943 15.2680 15.2680 15.4585 15.4585 15.7312 15.7312 16.0430 16.0430 16.1708 16.1708 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 = 0.3750 0.2373-0.2560 ( 4534 PWs) bands (ev): -7.2038 -7.2038 -7.2020 -7.2020 -6.8299 -6.8299 -6.8216 -6.8216 -6.4625 -6.4625 -6.4563 -6.4563 -6.2625 -6.2625 -6.2615 -6.2615 4.6638 4.6638 4.6704 4.6704 4.9086 4.9086 4.9127 4.9127 5.6337 5.6337 5.6342 5.6342 5.8915 5.8915 5.8975 5.8975 6.6468 6.6468 6.6638 6.6638 7.2028 7.2028 7.2154 7.2154 8.4699 8.4699 8.4822 8.4822 8.7221 8.7221 8.7274 8.7274 8.8172 8.8172 8.8262 8.8262 8.9332 8.9332 8.9350 8.9350 9.7326 9.7326 9.7369 9.7369 10.0736 10.0736 10.0806 10.0806 15.2075 15.2075 15.2309 15.2309 15.5600 15.5600 15.5872 15.5872 16.1278 16.1278 16.1550 16.1550 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 =-0.5000 0.0000 0.0000 ( 4562 PWs) bands (ev): -7.0641 -7.0641 -7.0641 -7.0641 -6.8875 -6.8875 -6.8875 -6.8875 -6.4380 -6.4380 -6.4380 -6.4380 -6.3380 -6.3380 -6.3380 -6.3380 4.5246 4.5246 4.5246 4.5246 4.8443 4.8443 4.8443 4.8443 5.6460 5.6460 5.6460 5.6460 6.2861 6.2861 6.2861 6.2861 7.2480 7.2480 7.2480 7.2480 7.7286 7.7286 7.7286 7.7286 8.2982 8.2982 8.2982 8.2982 8.3862 8.3862 8.3862 8.3862 8.4718 8.4718 8.4718 8.4718 8.7124 8.7124 8.7124 8.7124 9.4716 9.4716 9.4716 9.4716 9.8842 9.8842 9.8842 9.8842 14.9556 14.9556 14.9556 14.9556 15.9240 15.9240 15.9240 15.9240 16.2494 16.2494 16.2494 16.2494 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 =-0.5000 0.0000 0.1280 ( 4528 PWs) bands (ev): -7.0546 -7.0546 -7.0536 -7.0536 -6.8679 -6.8679 -6.8652 -6.8652 -6.4634 -6.4634 -6.4628 -6.4628 -6.3639 -6.3639 -6.3597 -6.3597 4.5297 4.5297 4.5394 4.5394 5.0943 5.0943 5.1573 5.1573 5.6604 5.6604 5.7025 5.7025 6.2604 6.2604 6.2622 6.2622 6.8789 6.8789 6.8910 6.8910 7.5565 7.5565 7.5574 7.5574 8.1705 8.1705 8.1865 8.1865 8.3390 8.3390 8.3489 8.3489 8.7618 8.7618 8.7715 8.7715 9.1282 9.1282 9.1543 9.1543 9.2630 9.2630 9.2776 9.2776 9.7692 9.7692 9.7919 9.7919 14.8774 14.8774 14.8870 14.8870 16.1054 16.1054 16.1284 16.1284 16.2684 16.2685 16.2804 16.2804 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 =-0.5000 0.0000-0.2560 ( 4512 PWs) bands (ev): -7.0426 -7.0426 -7.0426 -7.0426 -6.8446 -6.8446 -6.8446 -6.8446 -6.4875 -6.4875 -6.4875 -6.4875 -6.3888 -6.3888 -6.3888 -6.3888 4.6459 4.6459 4.6459 4.6459 5.3511 5.3511 5.3511 5.3511 5.6068 5.6068 5.6068 5.6068 6.2380 6.2380 6.2380 6.2380 6.8084 6.8084 6.8084 6.8084 7.2669 7.2669 7.2669 7.2669 8.1074 8.1074 8.1074 8.1074 8.4532 8.4532 8.4532 8.4532 8.8592 8.8592 8.8592 8.8592 9.1591 9.1591 9.1591 9.1591 9.4478 9.4478 9.4478 9.4478 9.6037 9.6037 9.6037 9.6037 14.8222 14.8222 14.8222 14.8222 16.2027 16.2027 16.2027 16.2027 16.3804 16.3804 16.3804 16.3805 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 =-0.5000 0.1187 0.0000 ( 4568 PWs) bands (ev): -7.0403 -7.0403 -7.0403 -7.0403 -6.8965 -6.8965 -6.8965 -6.8965 -6.4259 -6.4259 -6.4259 -6.4259 -6.3453 -6.3453 -6.3453 -6.3453 4.5335 4.5335 4.5335 4.5335 4.6176 4.6176 4.6176 4.6176 5.5248 5.5248 5.5248 5.5248 6.5507 6.5507 6.5507 6.5507 7.1115 7.1115 7.1115 7.1115 7.2189 7.2189 7.2189 7.2189 8.4090 8.4090 8.4090 8.4090 8.4497 8.4497 8.4497 8.4497 8.9064 8.9064 8.9064 8.9064 8.9791 8.9791 8.9791 8.9791 9.4149 9.4149 9.4149 9.4149 9.8248 9.8248 9.8248 9.8248 15.0771 15.0771 15.0771 15.0771 15.9606 15.9606 15.9606 15.9606 16.3278 16.3279 16.3279 16.3279 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 =-0.5000 0.1187 0.1280 ( 4542 PWs) bands (ev): -7.0314 -7.0314 -7.0304 -7.0304 -6.8807 -6.8807 -6.8775 -6.8775 -6.4493 -6.4493 -6.4478 -6.4478 -6.3691 -6.3691 -6.3653 -6.3653 4.5236 4.5236 4.5241 4.5241 4.9744 4.9744 5.0035 5.0035 5.5298 5.5298 5.5461 5.5461 6.1236 6.1236 6.1239 6.1239 6.8296 6.8296 6.8317 6.8317 7.7059 7.7059 7.7220 7.7220 8.0721 8.0721 8.0809 8.0809 8.5662 8.5662 8.5744 8.5744 8.8894 8.8894 8.8926 8.8926 9.1234 9.1234 9.1344 9.1344 9.3961 9.3961 9.4007 9.4007 9.7714 9.7714 9.7918 9.7918 15.0181 15.0181 15.0287 15.0287 16.0618 16.0618 16.0748 16.0748 16.3411 16.3411 16.3657 16.3657 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 =-0.5000 0.1187-0.2560 ( 4556 PWs) bands (ev): -7.0201 -7.0201 -7.0201 -7.0201 -6.8612 -6.8612 -6.8612 -6.8612 -6.4703 -6.4703 -6.4703 -6.4703 -6.3919 -6.3919 -6.3919 -6.3919 4.6766 4.6766 4.6766 4.6766 5.4310 5.4310 5.4310 5.4310 5.4795 5.4795 5.4795 5.4795 5.6099 5.6099 5.6099 5.6099 6.7560 6.7560 6.7560 6.7560 7.8744 7.8744 7.8744 7.8744 7.9727 7.9727 7.9727 7.9727 8.5013 8.5013 8.5013 8.5013 8.9879 8.9879 8.9879 8.9879 9.1091 9.1091 9.1091 9.1091 9.5492 9.5492 9.5492 9.5492 9.6387 9.6387 9.6387 9.6387 14.9817 14.9817 14.9817 14.9817 16.1139 16.1139 16.1139 16.1139 16.4738 16.4739 16.4739 16.4740 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 =-0.5000 0.2373 0.0000 ( 4556 PWs) bands (ev): -6.9858 -6.9858 -6.9858 -6.9858 -6.9274 -6.9274 -6.9274 -6.9274 -6.3966 -6.3966 -6.3966 -6.3966 -6.3660 -6.3660 -6.3660 -6.3660 4.3728 4.3728 4.3728 4.3728 4.4157 4.4157 4.4157 4.4157 5.6642 5.6642 5.6642 5.6642 6.2390 6.2390 6.2390 6.2390 7.0437 7.0437 7.0437 7.0437 7.1992 7.1992 7.1992 7.1992 8.4575 8.4575 8.4575 8.4575 8.5134 8.5134 8.5134 8.5134 9.1379 9.1379 9.1379 9.1379 9.1949 9.1949 9.1949 9.1949 9.5724 9.5724 9.5724 9.5724 9.7827 9.7827 9.7827 9.7827 15.4155 15.4155 15.4155 15.4155 15.7904 15.7904 15.7904 15.7904 16.5670 16.5670 16.5670 16.5670 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 =-0.5000 0.2373 0.1280 ( 4562 PWs) bands (ev): -6.9765 -6.9765 -6.9763 -6.9763 -6.9188 -6.9188 -6.9142 -6.9142 -6.4170 -6.4170 -6.4142 -6.4142 -6.3864 -6.3864 -6.3831 -6.3831 4.4792 4.4792 4.4891 4.4891 4.6496 4.6496 4.6539 4.6539 5.5991 5.5991 5.6031 5.6031 5.9521 5.9521 5.9522 5.9522 6.8879 6.8879 6.8913 6.8913 7.3002 7.3002 7.3152 7.3152 8.4107 8.4107 8.4204 8.4204 8.6190 8.6190 8.6212 8.6212 9.0474 9.0474 9.0537 9.0537 9.2136 9.2136 9.2175 9.2175 9.6546 9.6546 9.6559 9.6559 9.7822 9.7822 9.7940 9.7940 15.4109 15.4109 15.4279 15.4279 15.8858 15.8858 15.8997 15.8997 16.3474 16.3474 16.3587 16.3587 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 =-0.5000 0.2373-0.2560 ( 4540 PWs) bands (ev): -6.9661 -6.9661 -6.9661 -6.9661 -6.9052 -6.9052 -6.9052 -6.9052 -6.4345 -6.4345 -6.4345 -6.4345 -6.4050 -6.4050 -6.4050 -6.4050 4.7022 4.7022 4.7022 4.7022 4.9205 4.9205 4.9205 4.9205 5.4778 5.4778 5.4778 5.4778 5.6266 5.6266 5.6266 5.6266 6.7647 6.7647 6.7647 6.7647 7.2778 7.2778 7.2778 7.2778 8.5741 8.5741 8.5741 8.5741 8.6019 8.6019 8.6019 8.6019 9.1071 9.1071 9.1071 9.1071 9.1966 9.1966 9.1966 9.1966 9.7022 9.7022 9.7022 9.7022 9.7118 9.7118 9.7118 9.7118 15.4417 15.4417 15.4417 15.4417 16.0192 16.0192 16.0192 16.0192 16.2294 16.2294 16.2294 16.2294 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 11.8354 ev ! total energy = -299.48340537 Ry Harris-Foulkes estimate = -299.48340537 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.73592997 Ry hartree contribution = 70.40770944 Ry xc contribution = -87.17528844 Ry ewald contribution = -249.97989639 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 47 iterations Writing output data file ZrO2.save init_run : 3.15s CPU 3.26s WALL ( 1 calls) electrons : 319.15s CPU 328.35s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.13s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 284.72s CPU 289.67s WALL ( 47 calls) sum_band : 33.57s CPU 34.21s WALL ( 47 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 48 calls) v_h : 0.00s CPU 0.01s WALL ( 48 calls) v_xc : 0.15s CPU 0.14s WALL ( 48 calls) newd : 0.46s CPU 0.45s WALL ( 48 calls) mix_rho : 0.14s CPU 0.15s WALL ( 47 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.80s WALL ( 4275 calls) cegterg : 277.64s CPU 281.80s WALL ( 2115 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.71s WALL ( 2115 calls) addusdens : 0.25s CPU 0.26s WALL ( 47 calls) Called by *egterg: h_psi : 161.61s CPU 164.64s WALL ( 7576 calls) s_psi : 9.39s CPU 9.70s WALL ( 7576 calls) g_psi : 0.42s CPU 0.44s WALL ( 5416 calls) cdiaghg : 72.86s CPU 73.56s WALL ( 7531 calls) cegterg:over : 12.42s CPU 12.35s WALL ( 5416 calls) cegterg:upda : 8.64s CPU 8.56s WALL ( 5416 calls) cegterg:last : 5.14s CPU 5.32s WALL ( 2515 calls) cdiaghg:chol : 4.33s CPU 4.36s WALL ( 7531 calls) cdiaghg:inve : 2.79s CPU 2.78s WALL ( 7531 calls) cdiaghg:para : 4.97s CPU 5.20s WALL ( 15062 calls) Called by h_psi: h_psi:vloc : 134.65s CPU 137.80s WALL ( 7576 calls) h_psi:vnl : 26.01s CPU 25.95s WALL ( 7576 calls) add_vuspsi : 11.74s CPU 11.45s WALL ( 7576 calls) General routines calbec : 19.04s CPU 19.31s WALL ( 9691 calls) fft : 0.32s CPU 0.34s WALL ( 1472 calls) ffts : 0.09s CPU 0.06s WALL ( 380 calls) fftw : 150.70s CPU 153.66s WALL ( 2080688 calls) interpolate : 0.20s CPU 0.16s WALL ( 380 calls) Parallel routines fft_scatter : 58.63s CPU 59.72s WALL ( 2082540 calls) PWSCF : 5m25.76s CPU 5m36.96s WALL This run was terminated on: 21: 2:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=