Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:52:21 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 37 11 1222 583 95 Max 61 38 12 1225 600 97 Sum 2161 1353 401 44007 21335 3461 bravais-lattice index = 14 lattice parameter (alat) = 9.1601 a.u. unit-cell volume = 446.1272 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 9.160069 celldm(2)= 1.000000 celldm(3)= 0.580447 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.580447 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.722811 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2902234 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2902234 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2902234 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2902234 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2902234 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2902234 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2902234 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2902234 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1914234), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.3828468), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.5742702), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.7656936), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1914234), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.3828468), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.5742702), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.7656936), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1914234), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.3828468), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.5742702), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.7656936), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1914234), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.3828468), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.5742702), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.7656936), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1914234), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.3828468), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.5742702), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.7656936), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1914234), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.3828468), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.5742702), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.7656936), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0355556 k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0355556 k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0355556 k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0355556 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0177778 k( 12) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0355556 k( 13) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0355556 k( 14) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0355556 k( 15) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0355556 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0355556 k( 18) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0355556 k( 19) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0355556 k( 20) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0355556 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0355556 k( 22) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0711111 k( 23) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0711111 k( 24) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0711111 k( 25) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0711111 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0177778 k( 27) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0355556 k( 28) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0355556 k( 29) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0355556 k( 30) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0355556 Dense grid: 44007 G-vectors FFT dimensions: ( 54, 54, 32) Smooth grid: 21335 G-vectors FFT dimensions: ( 45, 45, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 148, 62) NL pseudopotentials 0.14 Mb ( 74, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 148, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.99820, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.5 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 4.8 secs total energy = -407.76384263 Ry Harris-Foulkes estimate = -409.25886589 Ry estimated scf accuracy < 1.91885878 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 4.1 total cpu time spent up to now is 9.1 secs total energy = -406.85138768 Ry Harris-Foulkes estimate = -410.67744153 Ry estimated scf accuracy < 11.85566312 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.3 secs total energy = -408.95276271 Ry Harris-Foulkes estimate = -408.99746585 Ry estimated scf accuracy < 0.14515128 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 2.6 total cpu time spent up to now is 15.8 secs total energy = -408.94440908 Ry Harris-Foulkes estimate = -408.96532070 Ry estimated scf accuracy < 0.04644291 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-05, avg # of iterations = 4.2 total cpu time spent up to now is 19.1 secs total energy = -408.95904949 Ry Harris-Foulkes estimate = -408.95962035 Ry estimated scf accuracy < 0.00299674 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.76E-06, avg # of iterations = 3.1 total cpu time spent up to now is 21.7 secs total energy = -408.95847067 Ry Harris-Foulkes estimate = -408.95925408 Ry estimated scf accuracy < 0.00145217 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 4.1 total cpu time spent up to now is 25.1 secs total energy = -408.95891654 Ry Harris-Foulkes estimate = -408.95899738 Ry estimated scf accuracy < 0.00021108 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 2.1 total cpu time spent up to now is 27.5 secs total energy = -408.95892949 Ry Harris-Foulkes estimate = -408.95893886 Ry estimated scf accuracy < 0.00002404 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 4.1 total cpu time spent up to now is 31.4 secs total energy = -408.95894517 Ry Harris-Foulkes estimate = -408.95894551 Ry estimated scf accuracy < 0.00000444 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 33.5 secs total energy = -408.95894423 Ry Harris-Foulkes estimate = -408.95894522 Ry estimated scf accuracy < 0.00000331 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 2.2 total cpu time spent up to now is 35.9 secs total energy = -408.95894445 Ry Harris-Foulkes estimate = -408.95894453 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 4.5 total cpu time spent up to now is 39.2 secs total energy = -408.95894452 Ry Harris-Foulkes estimate = -408.95894452 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 3.4 total cpu time spent up to now is 42.5 secs total energy = -408.95894452 Ry Harris-Foulkes estimate = -408.95894452 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.9 total cpu time spent up to now is 45.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2631 PWs) bands (ev): -48.7992 -48.7992 -48.7856 -48.7856 -24.6115 -24.6115 -24.5106 -24.5106 -22.2671 -22.2671 -22.0743 -22.0743 -22.0322 -22.0322 -21.9516 -21.9516 -7.2176 -7.2176 -6.4937 -6.4937 -5.4167 -5.4167 -5.3039 -5.3039 4.6139 4.6139 4.7642 4.7642 5.6653 5.6653 6.8172 6.8172 6.8291 6.8291 8.1908 8.1908 8.2757 8.2757 9.5180 9.5180 9.9668 9.9668 10.0004 10.0004 10.2261 10.2261 10.3444 10.3444 12.0091 12.0091 12.1358 12.1358 13.6130 13.6130 13.7869 13.7869 13.8289 13.8289 16.0532 16.0532 16.5362 16.5362 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 0.9999 0.9999 0.0218 0.0218 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1914 ( 2648 PWs) bands (ev): -48.7878 -48.7878 -48.7757 -48.7757 -24.6282 -24.6282 -24.5359 -24.5359 -22.2421 -22.2421 -22.1142 -22.1142 -22.0597 -22.0597 -22.0359 -22.0359 -7.0481 -7.0481 -6.3600 -6.3600 -5.5308 -5.5308 -5.4278 -5.4278 4.8544 4.8544 5.0512 5.0512 5.8288 5.8288 6.5399 6.5399 6.5415 6.5415 8.5661 8.5661 8.6471 8.6471 8.9546 8.9546 9.5370 9.5370 9.7326 9.7326 9.7617 9.7617 10.3875 10.3875 12.4290 12.4290 12.5245 12.5245 13.4444 13.4444 13.8206 13.8206 13.8606 13.8606 16.3587 16.3587 16.3731 16.3731 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 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3828 ( 2680 PWs) bands (ev): -48.7592 -48.7592 -48.7495 -48.7495 -24.6809 -24.6809 -24.6116 -24.6116 -22.3001 -22.3001 -22.2371 -22.2371 -22.1686 -22.1686 -22.0242 -22.0242 -6.6121 -6.6121 -6.0390 -6.0390 -5.8120 -5.8120 -5.7403 -5.7403 5.4667 5.4667 5.7785 5.7785 6.2494 6.2494 6.2669 6.2669 6.3092 6.3092 7.8555 7.8555 8.3426 8.3426 8.9096 8.9096 8.9135 8.9135 9.2243 9.2243 9.3231 9.3231 10.3969 10.3969 13.0647 13.0647 13.0870 13.0870 13.5270 13.5270 14.0088 14.0088 14.0316 14.0316 15.8545 15.8545 17.0412 17.0412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5743 ( 2708 PWs) bands (ev): -48.7259 -48.7259 -48.7199 -48.7199 -24.7594 -24.7594 -24.7190 -24.7190 -22.4724 -22.4724 -22.4251 -22.4251 -22.0862 -22.0862 -21.9890 -21.9890 -6.1492 -6.1492 -6.0948 -6.0948 -6.0845 -6.0845 -5.6819 -5.6819 6.0718 6.0718 6.2556 6.2556 6.3170 6.3170 6.4097 6.4097 7.0731 7.0731 7.0888 7.0888 7.4079 7.4079 8.1674 8.1674 8.1794 8.1794 9.3390 9.3390 9.4109 9.4109 10.0088 10.0088 13.0154 13.0154 13.9767 13.9767 14.2734 14.2734 14.2893 14.2893 14.7747 14.7747 15.1209 15.1209 17.5709 17.5709 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 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 0.7657 ( 2672 PWs) bands (ev): -48.7025 -48.7025 -48.7007 -48.7007 -24.8180 -24.8180 -24.8050 -24.8050 -22.5564 -22.5564 -22.5389 -22.5389 -22.0140 -22.0140 -21.9799 -21.9799 -6.3488 -6.3488 -6.3310 -6.3310 -5.6685 -5.6685 -5.5242 -5.5242 6.0563 6.0563 6.0659 6.0659 6.6239 6.6239 6.6595 6.6595 7.3045 7.3045 7.3432 7.3432 7.4151 7.4151 7.4200 7.4200 8.0533 8.0533 9.1166 9.1166 9.3744 9.3744 9.4000 9.4000 13.4824 13.4824 14.2458 14.2458 14.4120 14.4120 14.4318 14.4318 15.2095 15.2095 15.8082 15.8082 17.6124 17.6135 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 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 0.2000-0.0000 ( 2647 PWs) bands (ev): -48.7976 -48.7976 -48.7876 -48.7876 -24.6023 -24.6023 -24.5203 -24.5203 -22.2498 -22.2498 -22.0934 -22.0934 -22.0250 -22.0250 -21.9596 -21.9596 -7.0952 -7.0952 -6.4664 -6.4664 -5.5159 -5.5159 -5.4099 -5.4099 4.8347 4.8347 4.9968 4.9968 5.9155 5.9155 6.8410 6.8410 6.8519 6.8519 7.8945 7.8945 8.0041 8.0041 9.1987 9.1987 9.4809 9.4809 9.7414 9.7414 10.0362 10.0362 10.3467 10.3467 12.3329 12.3329 12.5525 12.5525 13.9242 13.9242 13.9982 13.9982 14.0212 14.0212 16.2294 16.2294 16.3538 16.3538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1914 ( 2657 PWs) bands (ev): -48.7867 -48.7867 -48.7770 -48.7770 -24.6198 -24.6198 -24.5448 -24.5448 -22.2262 -22.2262 -22.1079 -22.1079 -22.0786 -22.0786 -22.0414 -22.0414 -6.9325 -6.9325 -6.3288 -6.3288 -5.6238 -5.6238 -5.5231 -5.5231 5.0668 5.0668 5.2558 5.2558 6.0223 6.0223 6.5049 6.5049 6.5942 6.5942 8.2794 8.2794 8.4102 8.4102 8.8711 8.8711 9.0894 9.0894 9.5220 9.5220 9.6299 9.6299 10.3058 10.3058 12.7956 12.7956 12.8603 12.8603 13.6527 13.6527 13.9348 13.9348 14.1235 14.1235 16.0983 16.0983 16.5969 16.5969 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3828 ( 2667 PWs) bands (ev): -48.7579 -48.7579 -48.7505 -48.7505 -24.6750 -24.6750 -24.6177 -24.6177 -22.2980 -22.2980 -22.2404 -22.2404 -22.1550 -22.1550 -22.0375 -22.0375 -6.5333 -6.5333 -6.0261 -6.0261 -5.8663 -5.8663 -5.7865 -5.7865 5.5900 5.5900 5.7423 5.7423 6.2198 6.2198 6.2852 6.2852 6.7529 6.7529 7.7178 7.7178 7.8640 7.8640 8.9045 8.9045 8.9904 8.9904 9.1508 9.1508 9.1744 9.1744 10.2470 10.2470 13.1253 13.1253 13.4725 13.4725 13.7382 13.7382 13.9460 13.9460 14.2769 14.2769 15.6750 15.6750 17.1028 17.1028 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 0.4448 0.4448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5743 ( 2682 PWs) bands (ev): -48.7250 -48.7250 -48.7202 -48.7202 -24.7575 -24.7575 -24.7212 -24.7212 -22.4735 -22.4735 -22.4250 -22.4250 -22.0763 -22.0763 -21.9975 -21.9975 -6.3148 -6.3148 -6.2302 -6.2302 -5.8452 -5.8452 -5.5944 -5.5944 5.8463 5.8463 5.9482 5.9482 6.2915 6.2915 6.6726 6.6726 6.8855 6.8855 7.2588 7.2588 7.5232 7.5232 8.4125 8.4125 8.5809 8.5809 9.1278 9.1278 9.2276 9.2276 10.0537 10.0537 12.8237 12.8237 13.9271 13.9271 14.2771 14.2771 14.4637 14.4637 14.9183 14.9183 15.1401 15.1401 17.4811 17.4812 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 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 0.2000 0.7657 ( 2682 PWs) bands (ev): -48.7024 -48.7024 -48.7010 -48.7010 -24.8222 -24.8222 -24.8014 -24.8014 -22.5658 -22.5658 -22.5302 -22.5302 -22.0104 -22.0104 -21.9822 -21.9822 -6.4583 -6.4583 -6.4407 -6.4407 -5.5217 -5.5217 -5.4040 -5.4040 5.7720 5.7720 5.8055 5.8055 6.2684 6.2684 6.5033 6.5033 7.0622 7.0622 7.4258 7.4258 8.0031 8.0031 8.2099 8.2099 8.4562 8.4562 9.1604 9.1604 9.1990 9.1990 9.3589 9.3589 13.0460 13.0460 13.5875 13.5875 14.6352 14.6352 14.7903 14.7903 15.2833 15.2833 15.8114 15.8114 17.2992 17.2992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2652 PWs) bands (ev): -48.7944 -48.7944 -48.7909 -48.7909 -24.5772 -24.5772 -24.5458 -24.5458 -22.2027 -22.2027 -22.1430 -22.1430 -22.0055 -22.0055 -21.9804 -21.9804 -6.7861 -6.7861 -6.5019 -6.5019 -5.6811 -5.6811 -5.6059 -5.6059 5.3331 5.3331 5.4342 5.4342 6.6777 6.6777 6.8825 6.8825 6.8892 6.8892 7.3233 7.3233 7.3843 7.3843 7.8886 7.8886 9.4869 9.4869 9.6919 9.6919 9.7520 9.7520 10.0637 10.0637 12.7998 12.7998 12.9361 12.9361 14.2757 14.2757 14.3123 14.3123 14.7082 14.7082 15.5436 15.5436 17.2254 17.2254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1914 ( 2653 PWs) bands (ev): -48.7837 -48.7837 -48.7798 -48.7798 -24.5976 -24.5976 -24.5675 -24.5675 -22.1835 -22.1835 -22.1293 -22.1293 -22.0854 -22.0854 -22.0589 -22.0589 -6.6360 -6.6360 -6.3517 -6.3517 -5.7850 -5.7850 -5.7017 -5.7017 5.5778 5.5778 5.6916 5.6916 6.2750 6.2750 6.3461 6.3461 6.8922 6.8922 7.6502 7.6502 8.0381 8.0381 8.2574 8.2574 8.7373 8.7373 9.0379 9.0379 9.8334 9.8334 10.1108 10.1108 13.1627 13.1627 13.2640 13.2640 14.1271 14.1271 14.1925 14.1925 14.7163 14.7163 15.4545 15.4545 17.2432 17.2432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3828 ( 2663 PWs) bands (ev): -48.7556 -48.7556 -48.7527 -48.7527 -24.6609 -24.6609 -24.6324 -24.6324 -22.2922 -22.2922 -22.2491 -22.2491 -22.1184 -22.1184 -22.0727 -22.0727 -6.3283 -6.3283 -6.0867 -6.0867 -5.9509 -5.9509 -5.8606 -5.8606 5.7790 5.7790 5.7894 5.7894 6.3604 6.3604 6.4206 6.4206 7.1832 7.1832 7.2915 7.2915 7.7472 7.7472 8.3976 8.3976 8.6610 8.6610 8.9010 8.9010 9.5763 9.5763 9.9349 9.9349 13.3744 13.3744 13.6663 13.6663 14.1813 14.1813 14.2012 14.2012 14.7647 14.7647 15.2315 15.2315 17.0934 17.0934 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5743 ( 2667 PWs) bands (ev): -48.7234 -48.7234 -48.7214 -48.7214 -24.7539 -24.7539 -24.7254 -24.7254 -22.4751 -22.4751 -22.4253 -22.4253 -22.0515 -22.0515 -22.0202 -22.0202 -6.4105 -6.4105 -6.3729 -6.3729 -5.6362 -5.6362 -5.5230 -5.5230 5.7269 5.7269 5.7445 5.7445 6.0789 6.0789 6.2488 6.2488 7.2641 7.2641 7.6388 7.6388 7.9106 7.9106 8.5161 8.5161 8.8310 8.8310 8.9013 8.9013 9.2427 9.2427 9.8434 9.8434 12.8200 12.8200 13.3214 13.3214 14.7230 14.7230 14.8283 14.8283 15.0316 15.0316 15.1889 15.1889 16.9922 16.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.7657 ( 2670 PWs) bands (ev): -48.7019 -48.7019 -48.7012 -48.7012 -24.8268 -24.8268 -24.7976 -24.7976 -22.5751 -22.5751 -22.5221 -22.5221 -22.0023 -22.0023 -21.9879 -21.9879 -6.5852 -6.5852 -6.5771 -6.5771 -5.3329 -5.3329 -5.2512 -5.2512 5.5202 5.5202 5.5240 5.5240 5.8963 5.8963 5.9531 5.9531 7.7034 7.7034 7.9184 7.9184 8.2855 8.2855 8.5649 8.5649 8.7571 8.7571 8.8622 8.8622 9.3225 9.3225 9.7225 9.7225 12.4902 12.4902 12.7680 12.7680 14.8753 14.8753 14.9558 14.9558 15.4749 15.4749 15.7117 15.7117 17.0896 17.0897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2635 PWs) bands (ev): -48.7965 -48.7965 -48.7885 -48.7885 -24.5947 -24.5947 -24.5284 -24.5284 -22.2368 -22.2368 -22.1116 -22.1116 -22.0171 -22.0171 -21.9630 -21.9630 -7.0209 -7.0209 -6.4584 -6.4584 -5.6473 -5.6473 -5.3816 -5.3816 4.6842 4.6842 5.4180 5.4180 6.1437 6.1437 6.8101 6.8101 6.8905 6.8905 7.3754 7.3754 8.1867 8.1867 9.1694 9.1694 9.3279 9.3279 9.4670 9.4670 9.9986 9.9986 10.3335 10.3335 12.0280 12.0280 12.8988 12.8988 13.8081 13.8081 14.2501 14.2501 14.3170 14.3170 16.0695 16.0695 16.5396 16.5396 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1914 ( 2657 PWs) bands (ev): -48.7858 -48.7858 -48.7779 -48.7779 -24.6130 -24.6130 -24.5522 -24.5522 -22.2159 -22.2159 -22.1079 -22.1079 -22.0912 -22.0912 -22.0398 -22.0398 -6.8610 -6.8610 -6.3141 -6.3141 -5.7494 -5.7494 -5.4994 -5.4994 4.9436 4.9436 5.6654 5.6654 6.1619 6.1619 6.3656 6.3656 6.6732 6.6732 8.0198 8.0198 8.4911 8.4911 8.5730 8.5730 9.1856 9.1856 9.4110 9.4110 9.6257 9.6257 10.1436 10.1436 12.4558 12.4558 13.2354 13.2354 13.6476 13.6476 14.2186 14.2186 14.3011 14.3011 15.9203 15.9203 16.7681 16.7681 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3828 ( 2665 PWs) bands (ev): -48.7570 -48.7570 -48.7513 -48.7513 -24.6703 -24.6703 -24.6228 -24.6228 -22.2967 -22.2967 -22.2457 -22.2457 -22.1419 -22.1419 -22.0471 -22.0471 -6.4736 -6.4736 -6.0230 -6.0230 -5.9270 -5.9270 -5.7917 -5.7917 5.6095 5.6095 5.7878 5.7878 6.0427 6.0427 6.5221 6.5221 6.9417 6.9417 7.4175 7.4175 8.1022 8.1022 8.6479 8.6479 8.7770 8.7770 9.2124 9.2124 9.3292 9.3292 10.0995 10.0995 13.2014 13.2014 13.3023 13.3023 13.7970 13.7970 14.3057 14.3057 14.3839 14.3839 15.5181 15.5181 16.9937 16.9937 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 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5743 ( 2676 PWs) bands (ev): -48.7245 -48.7245 -48.7205 -48.7205 -24.7555 -24.7555 -24.7234 -24.7234 -22.4728 -22.4728 -22.4268 -22.4268 -22.0684 -22.0684 -22.0045 -22.0045 -6.3999 -6.3999 -6.1409 -6.1409 -5.8935 -5.8935 -5.5401 -5.5401 5.7522 5.7522 6.0814 6.0814 6.1447 6.1447 6.4029 6.4029 6.9566 6.9566 7.5095 7.5095 7.7404 7.7404 8.2758 8.2758 8.7203 8.7203 8.9780 8.9780 9.2768 9.2768 10.0770 10.0770 12.8012 12.8012 13.9417 13.9417 14.2591 14.2591 14.3795 14.3795 15.0597 15.0597 15.1611 15.1611 16.9514 16.9514 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 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 0.2000 0.7657 ( 2680 PWs) bands (ev): -48.7023 -48.7023 -48.7011 -48.7011 -24.8230 -24.8230 -24.8008 -24.8008 -22.5678 -22.5678 -22.5286 -22.5286 -22.0079 -22.0079 -21.9845 -21.9845 -6.5788 -6.5788 -6.3569 -6.3569 -5.5832 -5.5832 -5.2870 -5.2870 5.5533 5.5533 5.8515 5.8515 6.3217 6.3217 6.3677 6.3677 6.9649 6.9649 7.3297 7.3297 8.3464 8.3464 8.5403 8.5403 8.5956 8.5956 8.7094 8.7094 9.3652 9.3652 9.5668 9.5668 12.7897 12.7897 13.8142 13.8142 14.0541 14.0541 15.0648 15.0648 15.3490 15.3490 15.7858 15.7858 16.9817 16.9817 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2650 PWs) bands (ev): -48.7941 -48.7941 -48.7912 -48.7912 -24.5749 -24.5749 -24.5495 -24.5495 -22.2018 -22.2018 -22.1545 -22.1545 -21.9975 -21.9975 -21.9761 -21.9761 -6.8175 -6.8175 -6.5696 -6.5696 -5.6618 -5.6618 -5.4938 -5.4938 4.9120 4.9120 5.3970 5.3970 6.8126 6.8126 6.8290 6.8290 6.8790 6.8790 7.4010 7.4010 7.7766 7.7766 8.3846 8.3846 9.3900 9.3900 9.5623 9.5623 9.8034 9.8034 9.8977 9.8977 12.3831 12.3831 12.8552 12.8552 13.9982 13.9982 14.2990 14.2990 14.9099 14.9099 15.5706 15.5706 17.2332 17.2332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1914 ( 2645 PWs) bands (ev): -48.7830 -48.7830 -48.7803 -48.7803 -24.5953 -24.5953 -24.5708 -24.5708 -22.1870 -22.1870 -22.1455 -22.1455 -22.0738 -22.0738 -22.0496 -22.0496 -6.6654 -6.6654 -6.4216 -6.4216 -5.7612 -5.7612 -5.6015 -5.6015 5.1588 5.1588 5.6539 5.6539 6.3095 6.3095 6.3571 6.3571 7.1168 7.1168 7.8727 7.8727 8.1162 8.1162 8.6555 8.6555 8.8245 8.8245 9.1277 9.1277 9.6003 9.6003 9.8462 9.8462 12.7798 12.7798 13.2037 13.2037 13.8829 13.8829 14.2199 14.2199 14.8330 14.8330 15.4394 15.4394 17.3469 17.3469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3828 ( 2667 PWs) bands (ev): -48.7552 -48.7552 -48.7531 -48.7531 -24.6586 -24.6586 -24.6352 -24.6352 -22.2919 -22.2919 -22.2568 -22.2568 -22.1101 -22.1101 -22.0736 -22.0736 -6.3200 -6.3200 -6.1347 -6.1347 -5.9258 -5.9258 -5.8402 -5.8402 5.6711 5.6711 5.7836 5.7836 6.1423 6.1423 6.4068 6.4068 7.3217 7.3217 7.4998 7.4998 7.9294 7.9294 8.4943 8.4943 8.7168 8.7168 9.0140 9.0140 9.4309 9.4309 9.7665 9.7665 13.4206 13.4206 13.6207 13.6207 13.7523 13.7523 14.2765 14.2765 14.6968 14.6968 15.1236 15.1236 17.1825 17.1825 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 0.9998 0.9998 0.2205 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5743 ( 2670 PWs) bands (ev): -48.7232 -48.7232 -48.7217 -48.7217 -24.7515 -24.7515 -24.7279 -24.7279 -22.4715 -22.4715 -22.4301 -22.4301 -22.0484 -22.0484 -22.0230 -22.0230 -6.3964 -6.3964 -6.2740 -6.2740 -5.7289 -5.7289 -5.5587 -5.5587 5.7017 5.7017 5.8084 5.8084 6.1886 6.1886 6.5025 6.5025 6.9177 6.9177 7.4832 7.4832 7.9816 7.9816 8.4666 8.4666 8.6700 8.6700 8.9877 8.9877 9.4165 9.4165 9.9020 9.9020 12.9753 12.9753 13.4834 13.4834 14.4854 14.4854 14.6379 14.6379 14.9154 14.9154 15.0585 15.0585 17.0286 17.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.7657 ( 2672 PWs) bands (ev): -48.7018 -48.7018 -48.7014 -48.7014 -24.8242 -24.8242 -24.7999 -24.7999 -22.5706 -22.5706 -22.5264 -22.5264 -22.0020 -22.0020 -21.9900 -21.9900 -6.5863 -6.5863 -6.4662 -6.4662 -5.4469 -5.4469 -5.2767 -5.2767 5.5111 5.5111 5.7495 5.7495 5.9301 5.9301 6.3599 6.3599 6.9998 6.9998 7.6683 7.6683 8.0371 8.0371 8.4886 8.4886 8.8838 8.8838 9.1948 9.1948 9.4228 9.4228 9.8222 9.8222 12.6027 12.6027 13.0676 13.0676 14.4705 14.4705 14.9247 14.9247 15.4955 15.4955 15.6661 15.6661 17.1457 17.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2658 PWs) bands (ev): -48.7932 -48.7932 -48.7923 -48.7923 -24.5683 -24.5683 -24.5585 -24.5585 -22.1949 -22.1949 -22.1773 -22.1773 -21.9821 -21.9821 -21.9733 -21.9733 -6.8198 -6.8198 -6.7208 -6.7208 -5.5193 -5.5193 -5.4301 -5.4301 4.6971 4.6971 4.9206 4.9206 6.7895 6.7895 6.8181 6.8181 7.3656 7.3656 7.9352 7.9352 8.0648 8.0648 8.5729 8.5729 9.0949 9.0949 9.6391 9.6391 9.7728 9.7728 9.9057 9.9057 11.9719 11.9719 12.3567 12.3567 13.8209 13.8209 14.0048 14.0048 15.2753 15.2753 15.5196 15.5196 17.4268 17.4268 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1914 ( 2669 PWs) bands (ev): -48.7825 -48.7825 -48.7814 -48.7814 -24.5890 -24.5890 -24.5792 -24.5792 -22.1863 -22.1863 -22.1713 -22.1713 -22.0537 -22.0537 -22.0431 -22.0431 -6.6666 -6.6666 -6.5713 -6.5713 -5.6265 -5.6265 -5.5452 -5.5452 4.9579 4.9579 5.1684 5.1684 6.3840 6.3840 6.4038 6.4038 7.6412 7.6412 8.2133 8.2133 8.4583 8.4583 8.8456 8.8456 8.9283 8.9283 9.2423 9.2423 9.3557 9.3557 9.4485 9.4485 12.4220 12.4220 12.7723 12.7723 13.7744 13.7744 13.9362 13.9362 15.1130 15.1130 15.3387 15.3387 17.6197 17.6197 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 0.0530 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3828 ( 2666 PWs) bands (ev): -48.7546 -48.7546 -48.7536 -48.7536 -24.6527 -24.6527 -24.6421 -24.6421 -22.2884 -22.2884 -22.2715 -22.2715 -22.0931 -22.0931 -22.0794 -22.0794 -6.2867 -6.2867 -6.2201 -6.2201 -5.8724 -5.8724 -5.8320 -5.8320 5.6283 5.6283 5.6800 5.6800 6.0023 6.0023 6.1468 6.1468 7.7800 7.7800 7.9985 7.9985 8.0970 8.0970 8.5398 8.5398 8.7488 8.7488 8.9246 8.9246 9.3128 9.3128 9.5542 9.5542 13.3156 13.3156 13.5605 13.5605 13.7007 13.7007 13.8997 13.8997 14.6908 14.6908 14.8751 14.8751 17.7611 17.7611 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 0.9264 0.9264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5743 ( 2664 PWs) bands (ev): -48.7227 -48.7227 -48.7220 -48.7220 -24.7456 -24.7456 -24.7337 -24.7337 -22.4624 -22.4624 -22.4411 -22.4411 -22.0406 -22.0406 -22.0305 -22.0305 -6.2842 -6.2842 -6.1713 -6.1713 -5.8312 -5.8312 -5.6962 -5.6962 5.7707 5.7707 5.9451 5.9451 6.3798 6.3798 6.5324 6.5324 6.8843 6.8843 7.1718 7.1718 7.8591 7.8591 8.1963 8.1963 8.8099 8.8099 9.0211 9.0211 9.6790 9.6790 9.8930 9.8930 13.3936 13.3936 13.8398 13.8398 14.0888 14.0888 14.4701 14.4701 14.5503 14.5503 14.6833 14.6833 17.7098 17.7098 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.7657 ( 2671 PWs) bands (ev): -48.7017 -48.7017 -48.7014 -48.7014 -24.8182 -24.8182 -24.8055 -24.8055 -22.5600 -22.5600 -22.5368 -22.5368 -22.0002 -22.0002 -21.9947 -21.9947 -6.4772 -6.4772 -6.3846 -6.3846 -5.5411 -5.5411 -5.4210 -5.4210 5.7252 5.7252 6.1227 6.1227 6.3095 6.3095 6.3859 6.3859 6.8672 6.8672 7.1500 7.1500 7.3190 7.3190 7.9870 7.9870 9.2323 9.2323 9.3428 9.3428 9.7588 9.7588 9.9490 9.9490 13.0200 13.0200 13.5718 13.5718 13.9188 13.9188 14.4902 14.4902 15.5327 15.5327 15.5891 15.5891 17.6530 17.6530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7351 ev ! total energy = -408.95894452 Ry Harris-Foulkes estimate = -408.95894452 Ry estimated scf accuracy < 3.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.95908972 Ry hartree contribution = 87.93516327 Ry xc contribution = -68.85323838 Ry ewald contribution = -311.08160862 Ry smearing contrib. (-TS) = -0.00017107 Ry convergence has been achieved in 14 iterations Writing output data file MoO2.save init_run : 0.96s CPU 1.07s WALL ( 1 calls) electrons : 41.81s CPU 42.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.84s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.90s CPU 36.65s WALL ( 14 calls) sum_band : 5.32s CPU 5.40s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.03s WALL ( 15 calls) newd : 0.54s CPU 0.54s WALL ( 15 calls) mix_rho : 0.01s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 870 calls) cegterg : 35.13s CPU 35.59s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.23s CPU 1.03s WALL ( 420 calls) addusdens : 0.27s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 19.62s CPU 20.35s WALL ( 1778 calls) s_psi : 1.09s CPU 1.09s WALL ( 1778 calls) g_psi : 0.03s CPU 0.04s WALL ( 1328 calls) cdiaghg : 12.24s CPU 11.81s WALL ( 1748 calls) cegterg:over : 1.02s CPU 1.01s WALL ( 1328 calls) cegterg:upda : 0.58s CPU 0.71s WALL ( 1328 calls) cegterg:last : 0.20s CPU 0.29s WALL ( 420 calls) cdiaghg:chol : 0.61s CPU 0.66s WALL ( 1748 calls) cdiaghg:inve : 0.41s CPU 0.42s WALL ( 1748 calls) cdiaghg:para : 0.62s CPU 0.73s WALL ( 3496 calls) Called by h_psi: h_psi:vloc : 16.84s CPU 17.58s WALL ( 1778 calls) h_psi:vnl : 2.74s CPU 2.73s WALL ( 1778 calls) add_vuspsi : 1.36s CPU 1.33s WALL ( 1778 calls) General routines calbec : 1.80s CPU 1.83s WALL ( 2198 calls) fft : 0.06s CPU 0.08s WALL ( 449 calls) ffts : 0.00s CPU 0.02s WALL ( 116 calls) fftw : 19.04s CPU 19.92s WALL ( 321280 calls) interpolate : 0.03s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 8.26s CPU 8.65s WALL ( 321845 calls) PWSCF : 45.28s CPU 47.32s WALL This run was terminated on: 20:53: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=