Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:56 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 116 39 11 5632 1112 167 Max 117 40 13 5633 1128 169 Sum 4189 1433 405 202765 40339 6043 bravais-lattice index = 14 lattice parameter (alat) = 9.0083 a.u. unit-cell volume = 731.0246 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 646.0000 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)= 9.008324 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Rh 17.00 102.90550 Rh( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 202765 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 40339 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 286, 134) NL pseudopotentials 0.59 Mb ( 143, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5632) G-vector shells 0.01 Mb ( 916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 286, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99356, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.8 secs total energy = -1325.93548688 Ry Harris-Foulkes estimate = -1326.55900721 Ry estimated scf accuracy < 0.80863882 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 5.3 total cpu time spent up to now is 23.3 secs total energy = -1324.09850301 Ry Harris-Foulkes estimate = -1327.86876627 Ry estimated scf accuracy < 20.86571861 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 4.1 total cpu time spent up to now is 30.9 secs total energy = -1326.31371090 Ry Harris-Foulkes estimate = -1326.47432727 Ry estimated scf accuracy < 0.79687502 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.2 secs total energy = -1326.36121195 Ry Harris-Foulkes estimate = -1326.37409012 Ry estimated scf accuracy < 0.08072234 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 3.8 total cpu time spent up to now is 40.1 secs total energy = -1326.36537958 Ry Harris-Foulkes estimate = -1326.36826541 Ry estimated scf accuracy < 0.01053987 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-06, avg # of iterations = 5.1 total cpu time spent up to now is 47.1 secs total energy = -1326.36854445 Ry Harris-Foulkes estimate = -1326.36876345 Ry estimated scf accuracy < 0.00180257 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.7 total cpu time spent up to now is 51.6 secs total energy = -1326.36852282 Ry Harris-Foulkes estimate = -1326.36862744 Ry estimated scf accuracy < 0.00053616 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 56.5 secs total energy = -1326.36859718 Ry Harris-Foulkes estimate = -1326.36859843 Ry estimated scf accuracy < 0.00000578 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 5.2 total cpu time spent up to now is 64.7 secs total energy = -1326.36860352 Ry Harris-Foulkes estimate = -1326.36860596 Ry estimated scf accuracy < 0.00001352 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 2.3 total cpu time spent up to now is 69.3 secs total energy = -1326.36860452 Ry Harris-Foulkes estimate = -1326.36860457 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 4.9 total cpu time spent up to now is 76.7 secs total energy = -1326.36860462 Ry Harris-Foulkes estimate = -1326.36860464 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-11, avg # of iterations = 2.7 total cpu time spent up to now is 81.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -60.4584 -60.4584 -60.4581 -60.4581 -45.7337 -45.7337 -45.6708 -45.6708 -45.6708 -45.6708 -45.4875 -45.4875 -45.4874 -45.4874 -45.4874 -45.4874 -31.0395 -31.0395 -31.0371 -31.0371 -27.1354 -27.1354 -27.1354 -27.1354 -27.1297 -27.1297 -27.1297 -27.1297 -20.2462 -20.2462 -20.2462 -20.2462 -20.1941 -20.1941 -20.0274 -20.0274 -20.0274 -20.0274 -19.8318 -19.8318 -19.4169 -19.4169 -19.4169 -19.4169 -19.4117 -19.4117 -19.4100 -19.4100 -19.2041 -19.2041 -19.2041 -19.2041 -19.1467 -19.1467 -19.1467 -19.1467 -19.0913 -19.0913 -18.6028 -18.6028 -18.5929 -18.5929 -18.5929 -18.5929 11.2182 11.2182 13.9898 13.9898 13.9898 13.9898 14.6307 14.6307 14.6307 14.6307 14.7881 14.7881 15.2055 15.2055 15.2055 15.2055 15.2726 15.2726 15.8421 15.8421 15.8421 15.8421 15.9926 15.9926 16.0211 16.0211 16.0211 16.0211 16.0591 16.0591 16.6681 16.6681 16.8773 16.8773 16.9685 16.9685 16.9685 16.9685 17.2055 17.2055 17.3322 17.3322 17.4533 17.4533 17.4533 17.4533 17.4674 17.4674 17.4674 17.4674 18.9466 18.9466 18.9466 18.9466 19.1755 19.1755 19.1755 19.1755 19.2549 19.2549 19.9468 19.9468 19.9682 19.9682 19.9682 19.9682 20.5646 20.5646 20.5646 20.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 5057 PWs) bands (ev): -60.4584 -60.4584 -60.4581 -60.4581 -45.7243 -45.7243 -45.6755 -45.6755 -45.6571 -45.6571 -45.5068 -45.5068 -45.4874 -45.4874 -45.4874 -45.4874 -31.0391 -31.0391 -31.0371 -31.0371 -27.1351 -27.1351 -27.1338 -27.1338 -27.1305 -27.1305 -27.1292 -27.1292 -20.2429 -20.2429 -20.2246 -20.2246 -20.1593 -20.1593 -20.0275 -20.0275 -20.0147 -20.0147 -19.8467 -19.8467 -19.4157 -19.4157 -19.4137 -19.4137 -19.4057 -19.4057 -19.3648 -19.3648 -19.2342 -19.2342 -19.1955 -19.1955 -19.1417 -19.1417 -19.1402 -19.1402 -19.0987 -19.0987 -18.7049 -18.7049 -18.5996 -18.5996 -18.5941 -18.5941 11.5394 11.5394 13.8799 13.8799 14.1873 14.1873 14.5297 14.5297 14.5932 14.5932 14.7652 14.7652 14.8662 14.8662 14.9996 14.9996 15.1697 15.1697 15.5329 15.5329 15.5523 15.5523 15.7193 15.7193 16.2349 16.2349 16.2549 16.2549 16.5725 16.5725 16.6057 16.6057 16.9615 16.9615 17.0133 17.0133 17.0258 17.0258 17.0296 17.0296 17.4666 17.4666 17.6021 17.6021 17.7067 17.7067 17.7126 17.7126 17.7787 17.7787 18.6840 18.6840 19.0619 19.0619 19.1359 19.1359 19.1470 19.1470 19.2140 19.2140 20.0533 20.0533 20.0591 20.0591 20.3604 20.3604 20.4092 20.4092 20.4289 20.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 5038 PWs) bands (ev): -60.4583 -60.4583 -60.4582 -60.4582 -45.7057 -45.7057 -45.6882 -45.6882 -45.6150 -45.6150 -45.5565 -45.5565 -45.4874 -45.4874 -45.4874 -45.4874 -31.0381 -31.0381 -31.0374 -31.0374 -27.1343 -27.1343 -27.1327 -27.1327 -27.1304 -27.1304 -27.1289 -27.1289 -20.2349 -20.2349 -20.2266 -20.2266 -20.0692 -20.0692 -20.0353 -20.0353 -19.9618 -19.9618 -19.8892 -19.8892 -19.4084 -19.4084 -19.4081 -19.4081 -19.3612 -19.3612 -19.2953 -19.2953 -19.2341 -19.2341 -19.1691 -19.1691 -19.1525 -19.1525 -19.1257 -19.1257 -19.1120 -19.1120 -18.9664 -18.9664 -18.5992 -18.5992 -18.5969 -18.5969 12.4150 12.4150 13.4794 13.4794 14.2314 14.2314 14.3373 14.3373 14.4680 14.4680 14.4804 14.4804 14.7959 14.7959 14.8844 14.8844 15.1146 15.1146 15.1978 15.1978 15.2648 15.2648 15.3073 15.3073 16.5074 16.5074 16.5243 16.5243 16.6439 16.6439 16.6467 16.6467 16.9884 16.9884 17.0299 17.0299 17.0334 17.0334 17.0499 17.0499 17.8666 17.8666 18.1320 18.1320 18.1580 18.1580 18.2741 18.2741 18.3397 18.3397 18.5768 18.5768 18.8877 18.8877 18.9054 18.9054 18.9517 18.9517 19.3256 19.3256 20.1862 20.1862 20.2202 20.2202 20.2507 20.2507 20.2686 20.2686 20.2893 20.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0510 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 5041 PWs) bands (ev): -60.4584 -60.4584 -60.4581 -60.4581 -45.7148 -45.7148 -45.6697 -45.6697 -45.6539 -45.6539 -45.5088 -45.5088 -45.5049 -45.5049 -45.4874 -45.4874 -31.0386 -31.0386 -31.0371 -31.0371 -27.1343 -27.1343 -27.1330 -27.1330 -27.1306 -27.1306 -27.1293 -27.1293 -20.2335 -20.2335 -20.1811 -20.1811 -20.1503 -20.1503 -20.0232 -20.0232 -20.0083 -20.0083 -19.8605 -19.8605 -19.4193 -19.4193 -19.3990 -19.3990 -19.3772 -19.3772 -19.3515 -19.3515 -19.2390 -19.2390 -19.2083 -19.2083 -19.1407 -19.1407 -19.1357 -19.1357 -19.1022 -19.1022 -18.7096 -18.7096 -18.7011 -18.7011 -18.5972 -18.5972 11.8493 11.8493 13.9491 13.9491 14.1830 14.1830 14.3815 14.3815 14.4792 14.4792 14.7179 14.7179 14.8777 14.8777 14.9815 14.9815 15.0840 15.0840 15.1692 15.1692 15.4013 15.4013 15.7742 15.7742 16.2551 16.2551 16.4196 16.4196 16.4624 16.4624 16.7947 16.7947 16.8898 16.8898 17.1376 17.1376 17.1566 17.1566 17.2059 17.2059 17.4896 17.4896 17.5478 17.5478 17.7075 17.7075 17.9013 17.9013 18.1614 18.1614 18.8071 18.8071 18.8630 18.8630 19.0662 19.0662 19.1932 19.1932 19.3767 19.3767 19.9885 19.9885 20.2253 20.2253 20.2414 20.2414 20.4058 20.4058 20.4828 20.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 5044 PWs) bands (ev): -60.4583 -60.4583 -60.4581 -60.4581 -45.6988 -45.6988 -45.6752 -45.6752 -45.6159 -45.6159 -45.5572 -45.5572 -45.5067 -45.5067 -45.4874 -45.4874 -31.0378 -31.0378 -31.0372 -31.0372 -27.1335 -27.1335 -27.1322 -27.1322 -27.1301 -27.1301 -27.1289 -27.1289 -20.2307 -20.2307 -20.1676 -20.1676 -20.0645 -20.0645 -20.0273 -20.0273 -19.9668 -19.9668 -19.8999 -19.8999 -19.4142 -19.4142 -19.3741 -19.3741 -19.3447 -19.3447 -19.2871 -19.2871 -19.2342 -19.2342 -19.1929 -19.1929 -19.1516 -19.1516 -19.1296 -19.1296 -19.1047 -19.1047 -18.9657 -18.9657 -18.7060 -18.7060 -18.5983 -18.5983 12.6841 12.6841 13.6553 13.6553 14.1809 14.1809 14.2082 14.2082 14.3013 14.3013 14.5802 14.5802 14.7824 14.7824 14.8370 14.8370 15.0412 15.0412 15.1326 15.1326 15.2224 15.2224 15.5572 15.5572 16.0664 16.0664 16.1617 16.1617 16.7897 16.7897 16.9882 16.9882 17.0758 17.0758 17.1342 17.1342 17.2504 17.2504 17.3535 17.3535 17.6000 17.6000 17.8529 17.8529 18.1495 18.1495 18.4345 18.4345 18.5939 18.5939 18.8103 18.8103 18.8398 18.8398 19.0126 19.0126 19.0280 19.0280 19.5593 19.5593 19.9701 19.9701 19.9915 19.9915 20.0830 20.0830 20.3685 20.3685 20.5166 20.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 5035 PWs) bands (ev): -60.4582 -60.4582 -60.4582 -60.4582 -45.6937 -45.6937 -45.6372 -45.6372 -45.6100 -45.6100 -45.5648 -45.5648 -45.5497 -45.5497 -45.4873 -45.4873 -31.0373 -31.0373 -31.0371 -31.0371 -27.1328 -27.1328 -27.1322 -27.1322 -27.1289 -27.1289 -27.1284 -27.1284 -20.2295 -20.2295 -20.0730 -20.0730 -20.0399 -20.0399 -20.0047 -20.0047 -19.9767 -19.9767 -19.9300 -19.9300 -19.4109 -19.4109 -19.3198 -19.3198 -19.2846 -19.2846 -19.2475 -19.2475 -19.2341 -19.2341 -19.2142 -19.2142 -19.1637 -19.1637 -19.1288 -19.1288 -19.0974 -19.0974 -18.9756 -18.9756 -18.9517 -18.9517 -18.5992 -18.5992 13.3405 13.3405 13.8035 13.8035 13.9179 13.9179 14.1831 14.1831 14.3530 14.3530 14.6557 14.6557 14.7338 14.7338 14.8356 14.8356 14.9660 14.9660 15.2091 15.2091 15.2409 15.2409 15.3058 15.3058 15.5427 15.5427 15.7273 15.7273 17.0372 17.0372 17.0899 17.0899 17.1613 17.1613 17.3815 17.3815 17.4217 17.4217 17.5690 17.5690 17.6391 17.6391 18.0512 18.0512 18.3160 18.3160 18.6320 18.6320 18.6517 18.6517 18.7120 18.7120 18.9501 18.9501 19.0853 19.0853 19.6154 19.6154 19.7396 19.7396 19.9400 19.9400 19.9719 19.9719 20.0391 20.0391 20.1284 20.1284 20.3156 20.3156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 5034 PWs) bands (ev): -60.4583 -60.4583 -60.4581 -60.4581 -45.7038 -45.7038 -45.6580 -45.6580 -45.6580 -45.6580 -45.5085 -45.5085 -45.5085 -45.5085 -45.5038 -45.5038 -31.0383 -31.0383 -31.0370 -31.0370 -27.1330 -27.1330 -27.1328 -27.1328 -27.1301 -27.1301 -27.1298 -27.1298 -20.1802 -20.1802 -20.1758 -20.1758 -20.1457 -20.1457 -20.0202 -20.0202 -20.0019 -20.0019 -19.8734 -19.8734 -19.4124 -19.4124 -19.3772 -19.3772 -19.3661 -19.3661 -19.3410 -19.3410 -19.2389 -19.2389 -19.2176 -19.2176 -19.1524 -19.1524 -19.1241 -19.1241 -19.1069 -19.1069 -18.7164 -18.7164 -18.7081 -18.7081 -18.6923 -18.6923 12.1463 12.1463 14.0879 14.0879 14.1234 14.1234 14.3115 14.3115 14.3419 14.3419 14.6276 14.6276 14.9222 14.9222 14.9441 14.9441 14.9562 14.9562 15.0926 15.0926 15.4313 15.4313 15.4438 15.4438 16.3060 16.3060 16.5366 16.5366 16.5439 16.5439 17.0015 17.0015 17.0885 17.0885 17.1370 17.1370 17.1764 17.1764 17.3429 17.3429 17.4001 17.4001 17.6834 17.6834 17.7545 17.7545 17.7829 17.7829 18.5124 18.5124 18.8413 18.8413 18.8783 18.8783 19.1227 19.1227 19.2861 19.2861 19.3248 19.3248 20.0104 20.0104 20.0246 20.0246 20.0729 20.0729 20.5733 20.5733 20.5769 20.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8589 0.8589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 5053 PWs) bands (ev): -60.4583 -60.4583 -60.4582 -60.4582 -45.6846 -45.6846 -45.6690 -45.6690 -45.6170 -45.6170 -45.5577 -45.5577 -45.5076 -45.5076 -45.5062 -45.5062 -31.0376 -31.0376 -31.0371 -31.0371 -27.1326 -27.1326 -27.1315 -27.1315 -27.1301 -27.1301 -27.1291 -27.1291 -20.1718 -20.1718 -20.1627 -20.1627 -20.0600 -20.0600 -20.0222 -20.0222 -19.9694 -19.9694 -19.9101 -19.9101 -19.3998 -19.3998 -19.3576 -19.3576 -19.3326 -19.3326 -19.2796 -19.2796 -19.2347 -19.2347 -19.1988 -19.1988 -19.1645 -19.1645 -19.1240 -19.1240 -19.1085 -19.1085 -18.9657 -18.9657 -18.7156 -18.7156 -18.6963 -18.6963 12.9350 12.9350 13.8059 13.8059 14.1240 14.1240 14.1596 14.1596 14.3644 14.3644 14.3898 14.3898 14.7569 14.7569 14.8443 14.8443 15.0108 15.0108 15.1195 15.1195 15.2414 15.2414 15.3293 15.3293 16.1316 16.1316 16.2609 16.2609 16.9386 16.9386 16.9599 16.9599 17.1134 17.1134 17.2528 17.2528 17.3475 17.3475 17.4279 17.4279 17.6858 17.6858 17.7306 17.7306 18.2384 18.2384 18.3374 18.3374 18.7143 18.7143 18.8295 18.8295 19.0149 19.0149 19.0795 19.0795 19.2687 19.2687 19.4653 19.4653 19.7924 19.7924 19.8955 19.8955 20.1622 20.1622 20.3851 20.3851 20.4867 20.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 5030 PWs) bands (ev): -60.4582 -60.4582 -60.4582 -60.4582 -45.6747 -45.6747 -45.6338 -45.6338 -45.6123 -45.6123 -45.5639 -45.5639 -45.5519 -45.5519 -45.5072 -45.5072 -31.0371 -31.0371 -31.0369 -31.0369 -27.1316 -27.1316 -27.1311 -27.1311 -27.1292 -27.1292 -27.1288 -27.1288 -20.1661 -20.1661 -20.0652 -20.0652 -20.0415 -20.0415 -20.0076 -20.0076 -19.9742 -19.9742 -19.9377 -19.9377 -19.3835 -19.3835 -19.3104 -19.3104 -19.2782 -19.2782 -19.2493 -19.2493 -19.2295 -19.2295 -19.2074 -19.2074 -19.1727 -19.1727 -19.1291 -19.1291 -19.1082 -19.1082 -18.9801 -18.9801 -18.9486 -18.9486 -18.7056 -18.7056 13.5285 13.5285 13.8999 13.8999 13.9619 13.9619 14.1791 14.1791 14.2492 14.2492 14.4813 14.4813 14.7927 14.7927 14.8502 14.8502 14.9270 14.9270 15.0196 15.0196 15.1531 15.1531 15.2282 15.2282 15.8074 15.8074 16.2324 16.2324 17.0769 17.0769 17.2015 17.2015 17.2242 17.2242 17.3531 17.3531 17.3775 17.3775 17.6016 17.6016 17.7643 17.7643 17.9023 17.9023 18.1595 18.1595 18.5612 18.5612 18.8570 18.8570 18.9170 18.9170 19.1165 19.1165 19.1664 19.1664 19.5464 19.5464 19.5792 19.5792 19.7482 19.7482 20.0349 20.0349 20.0915 20.0915 20.1330 20.1330 20.4341 20.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1442 0.1442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5007 PWs) bands (ev): -60.4581 -60.4581 -60.4581 -60.4581 -45.6313 -45.6313 -45.6188 -45.6188 -45.6188 -45.6188 -45.5610 -45.5610 -45.5610 -45.5610 -45.5545 -45.5545 -31.0366 -31.0366 -31.0366 -31.0366 -27.1298 -27.1298 -27.1296 -27.1296 -27.1295 -27.1295 -27.1293 -27.1293 -20.0543 -20.0543 -20.0458 -20.0458 -20.0450 -20.0450 -20.0068 -20.0068 -19.9773 -19.9773 -19.9582 -19.9582 -19.3009 -19.3009 -19.2845 -19.2845 -19.2700 -19.2700 -19.2258 -19.2258 -19.2221 -19.2221 -19.1892 -19.1892 -19.1838 -19.1838 -19.1333 -19.1333 -19.1283 -19.1283 -18.9999 -18.9999 -18.9548 -18.9548 -18.9357 -18.9357 13.9133 13.9133 13.9910 13.9910 14.0302 14.0302 14.0838 14.0838 14.1781 14.1781 14.2815 14.2815 14.8459 14.8459 14.8679 14.8679 14.9061 14.9061 14.9653 14.9653 15.0645 15.0645 15.1310 15.1310 16.4920 16.4920 16.7684 16.7684 16.7778 16.7778 17.1710 17.1710 17.1952 17.1952 17.4385 17.4385 17.5691 17.5691 17.7843 17.7843 17.7950 17.7950 17.9033 17.9033 18.0623 18.0623 18.0677 18.0677 18.8752 18.8752 18.9435 18.9435 19.3757 19.3757 19.5744 19.5744 19.6461 19.6461 19.6618 19.6618 19.9880 19.9880 20.0058 20.0058 20.1662 20.1662 20.2729 20.2729 20.2814 20.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 5044 PWs) bands (ev): -60.4583 -60.4583 -60.4581 -60.4581 -45.6988 -45.6988 -45.6752 -45.6752 -45.6159 -45.6159 -45.5572 -45.5572 -45.5067 -45.5067 -45.4874 -45.4874 -31.0378 -31.0378 -31.0372 -31.0372 -27.1335 -27.1335 -27.1322 -27.1322 -27.1301 -27.1301 -27.1289 -27.1289 -20.2307 -20.2307 -20.1676 -20.1676 -20.0645 -20.0645 -20.0273 -20.0273 -19.9668 -19.9668 -19.8999 -19.8999 -19.4142 -19.4142 -19.3741 -19.3741 -19.3447 -19.3447 -19.2871 -19.2871 -19.2342 -19.2342 -19.1929 -19.1929 -19.1516 -19.1516 -19.1296 -19.1296 -19.1047 -19.1047 -18.9657 -18.9657 -18.7060 -18.7060 -18.5983 -18.5983 12.6841 12.6841 13.6553 13.6553 14.1809 14.1809 14.2082 14.2082 14.3013 14.3013 14.5802 14.5802 14.7824 14.7824 14.8370 14.8370 15.0412 15.0412 15.1326 15.1326 15.2224 15.2224 15.5572 15.5572 16.0664 16.0664 16.1617 16.1617 16.7897 16.7897 16.9882 16.9882 17.0758 17.0758 17.1342 17.1342 17.2503 17.2503 17.3535 17.3535 17.6000 17.6000 17.8529 17.8529 18.1495 18.1495 18.4345 18.4345 18.5939 18.5939 18.8103 18.8103 18.8398 18.8398 19.0126 19.0126 19.0280 19.0280 19.5593 19.5593 19.9701 19.9701 19.9915 19.9915 20.0830 20.0830 20.3685 20.3685 20.5166 20.5166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.5370 ev ! total energy = -1326.36860463 Ry Harris-Foulkes estimate = -1326.36860463 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -389.37592292 Ry hartree contribution = 255.36440926 Ry xc contribution = -181.37279655 Ry ewald contribution = -1010.98403100 Ry smearing contrib. (-TS) = -0.00026341 Ry convergence has been achieved in 12 iterations Writing output data file V3Rh.save init_run : 1.87s CPU 2.03s WALL ( 1 calls) electrons : 73.80s CPU 76.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.46s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.40s CPU 63.11s WALL ( 13 calls) sum_band : 9.00s CPU 10.29s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 2.23s CPU 3.47s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 297 calls) cegterg : 59.98s CPU 60.61s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.38s WALL ( 143 calls) addusdens : 1.35s CPU 2.52s WALL ( 13 calls) Called by *egterg: h_psi : 30.52s CPU 30.96s WALL ( 669 calls) s_psi : 4.53s CPU 4.54s WALL ( 669 calls) g_psi : 0.04s CPU 0.06s WALL ( 515 calls) cdiaghg : 19.94s CPU 20.22s WALL ( 647 calls) cegterg:over : 2.31s CPU 2.27s WALL ( 515 calls) cegterg:upda : 1.81s CPU 1.77s WALL ( 515 calls) cegterg:last : 0.64s CPU 0.66s WALL ( 143 calls) cdiaghg:chol : 1.24s CPU 1.27s WALL ( 647 calls) cdiaghg:inve : 0.97s CPU 0.98s WALL ( 647 calls) cdiaghg:para : 1.72s CPU 1.79s WALL ( 1294 calls) Called by h_psi: h_psi:vloc : 24.07s CPU 24.37s WALL ( 669 calls) h_psi:vnl : 6.39s CPU 6.49s WALL ( 669 calls) add_vuspsi : 3.62s CPU 3.67s WALL ( 669 calls) General routines calbec : 3.80s CPU 3.85s WALL ( 812 calls) fft : 0.42s CPU 0.44s WALL ( 397 calls) ffts : 0.03s CPU 0.02s WALL ( 104 calls) fftw : 25.61s CPU 25.88s WALL ( 245760 calls) interpolate : 0.10s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 8.99s CPU 9.04s WALL ( 246261 calls) PWSCF : 1m18.80s CPU 1m23.39s WALL This run was terminated on: 21:11:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=