Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:39 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 37 25 7 1667 909 147 Max 38 26 8 1678 934 152 Sum 1361 925 277 60225 33139 5401 bravais-lattice index = 14 lattice parameter (alat) = 7.9244 a.u. unit-cell volume = 786.3360 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.924396 celldm(2)= 1.000000 celldm(3)= 1.580191 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 1.580191 ) 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 0.632835 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 47 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1582087), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3164174), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1582087), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3164174), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1582087), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3164174), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1582087), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3164174), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1582087), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3164174), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1582087), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3164174), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1582087), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3164174), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1582087), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3164174), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1582087), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3164174), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1582087), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3164174), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.1582087), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.1582087), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.1582087), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.1582087), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.3164174), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.1582087), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.1582087), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.1582087), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.3164174), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.1582087), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.1582087), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.1582087), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.3164174), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.1582087), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 31) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0277778 k( 32) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0277778 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 35) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 40) = ( -0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 41) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0277778 k( 42) = ( -0.1666667 0.5000000 0.2500000), wk = 0.0277778 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 47) = ( -0.3333333 0.5000000 0.2500000), wk = 0.0277778 Dense grid: 60225 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 33139 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 250, 58) NL pseudopotentials 0.31 Mb ( 125, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1669) G-vector shells 0.01 Mb ( 836) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 250, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98839, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 12.0 secs total energy = -373.28790463 Ry Harris-Foulkes estimate = -375.26032521 Ry estimated scf accuracy < 2.28190866 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 8.1 total cpu time spent up to now is 22.7 secs total energy = -366.45057748 Ry Harris-Foulkes estimate = -389.60734960 Ry estimated scf accuracy < 178.77321719 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 7.0 total cpu time spent up to now is 32.7 secs total energy = -375.03310309 Ry Harris-Foulkes estimate = -375.17360245 Ry estimated scf accuracy < 0.39779512 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.29E-04, avg # of iterations = 4.2 total cpu time spent up to now is 38.5 secs total energy = -375.09240384 Ry Harris-Foulkes estimate = -375.11304724 Ry estimated scf accuracy < 0.16575196 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 1.4 total cpu time spent up to now is 42.7 secs total energy = -375.07742408 Ry Harris-Foulkes estimate = -375.09840691 Ry estimated scf accuracy < 0.08208689 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 5.4 total cpu time spent up to now is 48.7 secs total energy = -375.09027231 Ry Harris-Foulkes estimate = -375.09260672 Ry estimated scf accuracy < 0.01008994 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 6.2 total cpu time spent up to now is 57.7 secs total energy = -375.09406852 Ry Harris-Foulkes estimate = -375.09442852 Ry estimated scf accuracy < 0.00066626 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.39E-06, avg # of iterations = 7.0 total cpu time spent up to now is 66.9 secs total energy = -375.09428718 Ry Harris-Foulkes estimate = -375.09444716 Ry estimated scf accuracy < 0.00050423 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.3 total cpu time spent up to now is 71.7 secs total energy = -375.09431568 Ry Harris-Foulkes estimate = -375.09435221 Ry estimated scf accuracy < 0.00013699 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 1.7 total cpu time spent up to now is 75.9 secs total energy = -375.09431930 Ry Harris-Foulkes estimate = -375.09432534 Ry estimated scf accuracy < 0.00002424 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-08, avg # of iterations = 4.7 total cpu time spent up to now is 82.4 secs total energy = -375.09432585 Ry Harris-Foulkes estimate = -375.09432654 Ry estimated scf accuracy < 0.00000522 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.4 total cpu time spent up to now is 86.9 secs total energy = -375.09432429 Ry Harris-Foulkes estimate = -375.09432618 Ry estimated scf accuracy < 0.00000359 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 3.7 total cpu time spent up to now is 93.4 secs total energy = -375.09432532 Ry Harris-Foulkes estimate = -375.09432545 Ry estimated scf accuracy < 0.00000183 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 1.2 total cpu time spent up to now is 97.5 secs total energy = -375.09432532 Ry Harris-Foulkes estimate = -375.09432535 Ry estimated scf accuracy < 0.00000104 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 101.5 secs total energy = -375.09432519 Ry Harris-Foulkes estimate = -375.09432533 Ry estimated scf accuracy < 0.00000090 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 1.0 total cpu time spent up to now is 105.5 secs total energy = -375.09432511 Ry Harris-Foulkes estimate = -375.09432522 Ry estimated scf accuracy < 0.00000034 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 3.2 total cpu time spent up to now is 111.4 secs total energy = -375.09432522 Ry Harris-Foulkes estimate = -375.09432525 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.5 total cpu time spent up to now is 115.6 secs total energy = -375.09432521 Ry Harris-Foulkes estimate = -375.09432523 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 3.1 total cpu time spent up to now is 121.2 secs total energy = -375.09432523 Ry Harris-Foulkes estimate = -375.09432523 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.6 total cpu time spent up to now is 125.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4123 PWs) bands (ev): -32.0387 -32.0387 -32.0226 -32.0226 -13.3563 -13.3563 -13.2957 -13.2957 -12.9925 -12.9925 -12.9720 -12.9720 -12.9212 -12.9212 -12.9165 -12.9165 -1.4694 -1.4694 0.4886 0.4886 4.6117 4.6117 5.5700 5.5700 5.9298 5.9298 5.9537 5.9537 6.3098 6.3098 6.6454 6.6454 6.7400 6.7400 6.9528 6.9528 7.5861 7.5861 7.6213 7.6213 7.8712 7.8712 7.9190 7.9190 8.0184 8.0184 9.6346 9.6346 10.3220 10.3220 10.5876 10.5876 11.2392 11.2392 11.3492 11.3492 11.4306 11.4306 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 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 0.1582 ( 4143 PWs) bands (ev): -32.0385 -32.0385 -32.0227 -32.0227 -13.3545 -13.3545 -13.2977 -13.2977 -12.9893 -12.9893 -12.9718 -12.9718 -12.9252 -12.9252 -12.9168 -12.9168 -1.3853 -1.3853 0.3795 0.3795 4.6775 4.6775 5.4187 5.4187 5.9413 5.9413 5.9652 5.9652 6.3110 6.3110 6.6396 6.6396 6.7321 6.7321 7.0042 7.0042 7.5852 7.5852 7.7625 7.7625 7.8727 7.8727 7.8916 7.8916 8.0189 8.0189 9.4146 9.4146 9.5196 9.5196 10.4644 10.4644 10.9940 10.9940 11.0739 11.0739 12.0610 12.0615 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 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 0.0000-0.3164 ( 4212 PWs) bands (ev): -32.0384 -32.0384 -32.0229 -32.0229 -13.3526 -13.3526 -13.3002 -13.3002 -12.9856 -12.9856 -12.9716 -12.9716 -12.9299 -12.9299 -12.9174 -12.9174 -1.2891 -1.2891 0.2565 0.2565 4.8824 4.8824 5.1265 5.1265 5.9533 5.9533 5.9774 5.9774 6.3120 6.3120 6.6323 6.6323 6.7231 6.7231 7.0603 7.0603 7.5839 7.5839 7.7870 7.7870 7.8659 7.8659 8.0009 8.0009 8.0147 8.0147 8.9681 8.9681 9.3879 9.3879 10.3811 10.3811 10.8126 10.8126 10.8950 10.8950 12.3635 12.3638 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 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 0.1667-0.0000 ( 4145 PWs) bands (ev): -32.0371 -32.0371 -32.0231 -32.0231 -13.3561 -13.3561 -13.3039 -13.3039 -12.9913 -12.9913 -12.9763 -12.9763 -12.9273 -12.9273 -12.9195 -12.9195 -1.2685 -1.2685 0.5205 0.5205 4.8221 4.8221 5.5838 5.5838 5.7843 5.7843 5.9283 5.9283 6.1058 6.1058 6.3961 6.3961 6.5534 6.5534 7.1287 7.1287 7.4640 7.4640 7.4957 7.4957 7.5826 7.5826 7.6587 7.6587 8.5209 8.5209 9.4781 9.4781 9.7401 9.7401 10.2891 10.2891 10.7744 10.7744 11.2382 11.2382 11.3948 11.3948 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 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 0.1667 0.1582 ( 4153 PWs) bands (ev): -32.0369 -32.0369 -32.0233 -32.0233 -13.3546 -13.3546 -13.3059 -13.3059 -12.9891 -12.9891 -12.9764 -12.9764 -12.9289 -12.9289 -12.9204 -12.9204 -1.1896 -1.1896 0.4356 0.4356 4.7849 4.7849 5.4321 5.4321 5.8460 5.8460 5.9397 5.9397 6.1185 6.1185 6.3969 6.3969 6.5456 6.5456 7.1387 7.1387 7.4622 7.4622 7.5123 7.5123 7.5833 7.5833 7.8013 7.8013 8.4883 8.4883 8.9265 8.9265 9.7359 9.7359 10.5401 10.5401 10.5870 10.5870 11.3136 11.3136 11.4781 11.4781 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 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 0.1667-0.3164 ( 4162 PWs) bands (ev): -32.0368 -32.0368 -32.0234 -32.0234 -13.3531 -13.3531 -13.3079 -13.3079 -12.9865 -12.9865 -12.9769 -12.9769 -12.9303 -12.9303 -12.9215 -12.9215 -1.0999 -1.0999 0.3373 0.3373 4.8455 4.8455 5.2023 5.2023 5.8859 5.8859 5.9517 5.9517 6.1313 6.1313 6.3987 6.3987 6.5361 6.5361 7.1565 7.1565 7.4605 7.4605 7.5141 7.5141 7.5851 7.5851 7.8754 7.8754 8.4585 8.4585 8.9808 8.9808 9.1936 9.1936 10.4473 10.4473 11.0393 11.0393 11.0976 11.0976 11.9424 11.9425 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 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 0.3333-0.0000 ( 4149 PWs) bands (ev): -32.0331 -32.0331 -32.0250 -32.0250 -13.3534 -13.3534 -13.3239 -13.3239 -12.9938 -12.9938 -12.9797 -12.9797 -12.9397 -12.9397 -12.9237 -12.9237 -0.7194 -0.7194 0.4495 0.4495 4.9595 4.9595 5.2572 5.2572 5.4725 5.4725 5.9447 5.9447 6.1003 6.1003 6.2711 6.2711 6.6153 6.6153 7.1079 7.1079 7.2006 7.2006 7.2431 7.2431 7.3542 7.3542 7.5922 7.5922 8.4423 8.4423 8.8016 8.8016 9.1112 9.1112 10.0876 10.0876 11.1069 11.1069 11.3239 11.3239 11.9141 11.9142 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1582 ( 4155 PWs) bands (ev): -32.0330 -32.0330 -32.0251 -32.0251 -13.3530 -13.3530 -13.3253 -13.3253 -12.9939 -12.9939 -12.9809 -12.9809 -12.9380 -12.9380 -12.9236 -12.9236 -0.6550 -0.6550 0.4290 0.4290 4.6044 4.6044 5.1142 5.1142 5.7622 5.7622 5.9521 5.9521 6.0700 6.0700 6.2640 6.2640 6.6184 6.6184 7.1173 7.1173 7.2024 7.2024 7.2412 7.2412 7.3514 7.3514 7.5801 7.5801 8.4326 8.4326 9.0379 9.0379 9.4440 9.4440 9.9581 9.9581 10.7135 10.7135 11.4293 11.4293 11.6981 11.6981 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 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 0.3333-0.3164 ( 4156 PWs) bands (ev): -32.0329 -32.0329 -32.0252 -32.0252 -13.3526 -13.3526 -13.3267 -13.3267 -12.9938 -12.9938 -12.9824 -12.9824 -12.9359 -12.9359 -12.9238 -12.9238 -0.5833 -0.5833 0.4000 0.4000 4.4097 4.4097 4.9470 4.9470 5.9500 5.9500 5.9768 5.9768 5.9913 5.9913 6.2567 6.2567 6.6211 6.6211 7.1304 7.1304 7.2076 7.2076 7.2422 7.2422 7.3501 7.3501 7.5024 7.5024 8.8694 8.8694 8.9737 8.9737 9.4859 9.4859 9.8520 9.8520 10.9149 10.9149 11.2177 11.2177 11.7718 11.7718 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 0.0001 0.0001 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 = 0.0000-0.5000 0.0000 ( 4150 PWs) bands (ev): -32.0285 -32.0285 -32.0285 -32.0285 -13.3433 -13.3433 -13.3433 -13.3433 -12.9899 -12.9899 -12.9899 -12.9899 -12.9337 -12.9337 -12.9337 -12.9337 -0.0193 -0.0193 -0.0193 -0.0193 4.8294 4.8294 4.8294 4.8294 6.0431 6.0431 6.0431 6.0431 6.0843 6.0843 6.0843 6.0843 6.8753 6.8753 6.8753 6.8753 7.0310 7.0310 7.0310 7.0310 7.4275 7.4275 7.4275 7.4275 8.2187 8.2187 8.2187 8.2187 9.5880 9.5880 9.5880 9.5880 11.7855 11.7855 11.7855 11.7855 11.8086 11.8086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1582 ( 4134 PWs) bands (ev): -32.0285 -32.0285 -32.0285 -32.0285 -13.3439 -13.3439 -13.3439 -13.3439 -12.9911 -12.9911 -12.9911 -12.9911 -12.9320 -12.9320 -12.9320 -12.9320 0.0177 0.0177 0.0177 0.0177 4.5830 4.5830 4.5830 4.5830 6.0476 6.0476 6.0476 6.0476 6.1520 6.1520 6.1520 6.1520 6.8875 6.8875 6.8875 6.8875 7.0518 7.0518 7.0518 7.0518 7.3489 7.3489 7.3489 7.3489 8.6771 8.6771 8.6771 8.6771 9.4831 9.4831 9.4831 9.4831 11.2680 11.2680 11.2680 11.2680 12.2053 12.2054 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 0.9892 0.9892 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3164 ( 4124 PWs) bands (ev): -32.0285 -32.0285 -32.0285 -32.0285 -13.3445 -13.3445 -13.3445 -13.3445 -12.9922 -12.9922 -12.9922 -12.9922 -12.9304 -12.9304 -12.9304 -12.9304 0.0562 0.0562 0.0562 0.0562 4.3752 4.3752 4.3752 4.3752 6.0480 6.0480 6.0480 6.0480 6.1919 6.1919 6.1919 6.1919 6.8981 6.8981 6.8981 6.8981 7.0797 7.0797 7.0797 7.0797 7.2927 7.2927 7.2927 7.2927 9.2705 9.2705 9.2705 9.2705 9.3929 9.3929 9.3929 9.3929 10.6238 10.6238 10.6238 10.6238 12.1441 12.1441 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 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 4158 PWs) bands (ev): -32.0356 -32.0356 -32.0235 -32.0235 -13.3558 -13.3558 -13.3110 -13.3110 -12.9917 -12.9917 -12.9787 -12.9787 -12.9353 -12.9353 -12.9211 -12.9211 -1.0775 -1.0775 0.5529 0.5529 5.0061 5.0061 5.5453 5.5453 5.6393 5.6393 5.7532 5.7532 6.0670 6.0670 6.4286 6.4286 6.5056 6.5056 7.1267 7.1267 7.3452 7.3452 7.4262 7.4262 7.5317 7.5317 7.6267 7.6267 8.3014 8.3014 9.4971 9.4971 9.5005 9.5005 9.6703 9.6703 10.1340 10.1340 11.7238 11.7239 11.8361 11.8423 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 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 = 0.1667 0.1667 0.1582 ( 4155 PWs) bands (ev): -32.0355 -32.0355 -32.0236 -32.0236 -13.3547 -13.3547 -13.3127 -13.3127 -12.9907 -12.9907 -12.9785 -12.9785 -12.9354 -12.9354 -12.9222 -12.9222 -1.0030 -1.0030 0.4861 0.4861 4.9286 4.9286 5.3894 5.3894 5.6498 5.6498 5.8002 5.8002 6.0724 6.0724 6.4228 6.4228 6.4861 6.4861 7.1448 7.1448 7.3536 7.3536 7.4297 7.4297 7.5373 7.5373 7.7904 7.7904 8.2997 8.2997 9.0215 9.0215 9.1105 9.1105 10.0392 10.0392 10.8371 10.8371 11.2699 11.2699 11.7897 11.7897 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 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 = 0.1667 0.1667-0.3164 ( 4154 PWs) bands (ev): -32.0354 -32.0354 -32.0238 -32.0238 -13.3534 -13.3534 -13.3145 -13.3145 -12.9894 -12.9894 -12.9788 -12.9788 -12.9352 -12.9352 -12.9236 -12.9236 -0.9187 -0.9187 0.4071 0.4071 4.9667 4.9667 5.1544 5.1544 5.6582 5.6582 5.8244 5.8244 6.0779 6.0779 6.4153 6.4153 6.4674 6.4674 7.1656 7.1656 7.3578 7.3578 7.4338 7.4338 7.5589 7.5589 7.8121 7.8121 8.3016 8.3016 8.7526 8.7526 9.3346 9.3346 9.7903 9.7903 11.3684 11.3684 11.5320 11.5320 11.6937 11.6937 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 0.2633 0.2633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4146 PWs) bands (ev): -32.0320 -32.0320 -32.0250 -32.0250 -13.3536 -13.3536 -13.3283 -13.3283 -12.9983 -12.9983 -12.9757 -12.9757 -12.9501 -12.9501 -12.9251 -12.9251 -0.5588 -0.5588 0.5017 0.5017 4.8676 4.8676 5.0171 5.0171 5.6416 5.6416 6.1019 6.1019 6.1367 6.1367 6.3185 6.3185 6.5946 6.5946 6.9877 6.9877 7.2082 7.2082 7.2689 7.2689 7.3634 7.3634 7.5480 7.5480 8.4754 8.4754 8.5275 8.5275 8.8711 8.8711 9.3813 9.3813 10.3785 10.3785 11.2734 11.2734 11.8992 11.8992 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1582 ( 4152 PWs) bands (ev): -32.0319 -32.0319 -32.0251 -32.0251 -13.3533 -13.3533 -13.3294 -13.3294 -12.9987 -12.9987 -12.9768 -12.9768 -12.9484 -12.9484 -12.9250 -12.9250 -0.4971 -0.4971 0.4859 0.4859 4.6902 4.6902 4.9073 4.9073 5.6360 5.6360 6.0786 6.0786 6.1337 6.1337 6.3204 6.3204 6.6028 6.6028 7.0179 7.0179 7.2132 7.2132 7.2792 7.2792 7.3592 7.3592 7.5798 7.5798 8.4222 8.4222 8.5573 8.5573 9.1719 9.1719 9.3515 9.3515 10.5526 10.5526 10.9494 10.9494 12.3009 12.3009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3164 ( 4140 PWs) bands (ev): -32.0318 -32.0318 -32.0251 -32.0251 -13.3528 -13.3528 -13.3305 -13.3305 -12.9991 -12.9991 -12.9780 -12.9780 -12.9466 -12.9466 -12.9251 -12.9251 -0.4287 -0.4287 0.4626 0.4626 4.5601 4.5601 4.7784 4.7784 5.6428 5.6428 6.0443 6.0443 6.1328 6.1328 6.3071 6.3071 6.6103 6.6103 7.0507 7.0507 7.2178 7.2178 7.2866 7.2866 7.3635 7.3635 7.5191 7.5191 8.5204 8.5204 8.5860 8.5860 9.2795 9.2795 9.4520 9.4520 10.6645 10.6645 10.9557 10.9557 12.4058 12.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4134 PWs) bands (ev): -32.0280 -32.0280 -32.0280 -32.0280 -13.3456 -13.3456 -13.3446 -13.3446 -13.0008 -13.0008 -12.9782 -12.9782 -12.9510 -12.9510 -12.9293 -12.9293 0.0883 0.0883 0.0895 0.0895 4.6581 4.6581 4.6733 4.6733 6.1232 6.1232 6.1539 6.1539 6.2599 6.2599 6.2624 6.2624 6.7149 6.7149 6.7424 6.7424 7.1603 7.1603 7.1686 7.1686 7.3910 7.3910 7.4230 7.4230 8.1967 8.1967 8.2188 8.2188 9.0172 9.0172 9.0588 9.0588 10.7258 10.7258 10.7392 10.7392 12.2438 12.2444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1582 ( 4138 PWs) bands (ev): -32.0280 -32.0280 -32.0280 -32.0280 -13.3460 -13.3460 -13.3450 -13.3450 -13.0017 -13.0017 -12.9796 -12.9796 -12.9494 -12.9494 -12.9282 -12.9282 0.1238 0.1238 0.1251 0.1251 4.5010 4.5010 4.5170 4.5170 6.0518 6.0518 6.0653 6.0653 6.2606 6.2606 6.2994 6.2994 6.7752 6.7752 6.7866 6.7866 7.1559 7.1559 7.1635 7.1635 7.3384 7.3384 7.3667 7.3667 8.4986 8.4986 8.5107 8.5107 9.0432 9.0432 9.0721 9.0721 10.6025 10.6025 10.6084 10.6084 12.3860 12.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3164 ( 4112 PWs) bands (ev): -32.0279 -32.0279 -32.0279 -32.0279 -13.3464 -13.3464 -13.3453 -13.3453 -13.0025 -13.0025 -12.9808 -12.9808 -12.9479 -12.9479 -12.9271 -12.9271 0.1605 0.1605 0.1620 0.1620 4.3510 4.3510 4.3675 4.3675 6.0162 6.0162 6.0305 6.0305 6.2449 6.2449 6.2934 6.2934 6.8035 6.8035 6.8404 6.8404 7.1439 7.1439 7.1693 7.1693 7.3035 7.3035 7.3329 7.3329 8.7040 8.7040 8.7113 8.7113 9.1582 9.1582 9.1593 9.1593 10.5354 10.5354 10.5402 10.5402 12.2187 12.2196 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 0.9270 0.9270 0.8813 0.8813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4146 PWs) bands (ev): -32.0294 -32.0294 -32.0254 -32.0254 -13.3537 -13.3537 -13.3393 -13.3393 -13.0041 -13.0041 -12.9720 -12.9720 -12.9647 -12.9647 -12.9312 -12.9312 -0.1366 -0.1366 0.5495 0.5495 4.4630 4.4630 4.5609 4.5609 6.1158 6.1158 6.3405 6.3405 6.3677 6.3677 6.4102 6.4102 6.6073 6.6073 6.9299 6.9299 7.0661 7.0661 7.2225 7.2225 7.3551 7.3551 7.4801 7.4801 8.2926 8.2926 8.4609 8.4609 8.5295 8.5295 8.6673 8.6673 9.7632 9.7632 10.2391 10.2391 12.3770 12.3772 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1582 ( 4138 PWs) bands (ev): -32.0294 -32.0294 -32.0255 -32.0255 -13.3534 -13.3534 -13.3398 -13.3398 -13.0045 -13.0045 -12.9726 -12.9726 -12.9638 -12.9638 -12.9313 -12.9313 -0.0843 -0.0843 0.5517 0.5517 4.4574 4.4574 4.4877 4.4877 5.7838 5.7838 6.3192 6.3192 6.3448 6.3448 6.4194 6.4194 6.6206 6.6206 6.9514 6.9514 7.1114 7.1114 7.2318 7.2318 7.3771 7.3771 7.5181 7.5181 8.2466 8.2466 8.3371 8.3371 8.5663 8.5663 8.8422 8.8422 10.1300 10.1300 10.1716 10.1716 12.6185 12.6185 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 k = 0.3333 0.3333-0.3164 ( 4134 PWs) bands (ev): -32.0294 -32.0294 -32.0255 -32.0255 -13.3531 -13.3531 -13.3403 -13.3403 -13.0049 -13.0049 -12.9731 -12.9731 -12.9630 -12.9630 -12.9314 -12.9314 -0.0270 -0.0270 0.5494 0.5494 4.4004 4.4004 4.4632 4.4632 5.5857 5.5857 6.2894 6.2894 6.3118 6.3118 6.3537 6.3537 6.6395 6.6395 6.9735 6.9735 7.1614 7.1614 7.2401 7.2401 7.3723 7.3723 7.4871 7.4871 8.1358 8.1358 8.3207 8.3207 8.7000 8.7000 8.9526 8.9526 10.2668 10.2668 10.4866 10.4866 12.3789 12.3789 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 0.9445 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4128 PWs) bands (ev): -32.0269 -32.0269 -32.0269 -32.0269 -13.3501 -13.3501 -13.3491 -13.3491 -13.0052 -13.0052 -12.9808 -12.9808 -12.9600 -12.9600 -12.9364 -12.9364 0.3355 0.3355 0.3370 0.3370 4.2567 4.2567 4.2686 4.2686 6.3869 6.3869 6.4170 6.4170 6.5559 6.5559 6.5960 6.5960 6.6772 6.6772 6.7030 6.7030 7.1751 7.1751 7.1980 7.1980 7.4040 7.4040 7.4590 7.4590 8.0636 8.0636 8.0824 8.0824 8.4678 8.4678 8.4982 8.4982 9.7921 9.7921 9.7944 9.7944 12.5505 12.5509 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 k = 0.3333-0.5000 0.1582 ( 4136 PWs) bands (ev): -32.0269 -32.0269 -32.0269 -32.0269 -13.3501 -13.3501 -13.3491 -13.3491 -13.0055 -13.0055 -12.9800 -12.9800 -12.9610 -12.9610 -12.9364 -12.9364 0.3669 0.3669 0.3686 0.3686 4.2162 4.2162 4.2310 4.2310 6.2714 6.2714 6.2988 6.2988 6.4077 6.4077 6.4628 6.4628 6.7595 6.7595 6.8007 6.8007 7.1688 7.1688 7.1889 7.1889 7.3687 7.3687 7.4210 7.4210 8.1059 8.1059 8.1190 8.1190 8.5292 8.5292 8.5432 8.5432 9.9459 9.9459 9.9469 9.9469 12.8581 12.8583 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 k = 0.3333-0.5000-0.3164 ( 4116 PWs) bands (ev): -32.0269 -32.0269 -32.0269 -32.0269 -13.3501 -13.3501 -13.3491 -13.3491 -13.0057 -13.0057 -12.9790 -12.9790 -12.9621 -12.9621 -12.9363 -12.9363 0.3992 0.3992 0.4011 0.4011 4.1723 4.1723 4.1901 4.1901 6.1347 6.1347 6.1795 6.1795 6.3583 6.3583 6.4007 6.4007 6.7879 6.7879 6.8391 6.8391 7.1637 7.1637 7.1839 7.1839 7.3529 7.3529 7.4015 7.4015 8.1211 8.1211 8.1328 8.1328 8.5455 8.5455 8.5502 8.5502 10.2020 10.2020 10.2052 10.2052 12.7152 12.7155 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 k =-0.5000-0.5000 0.0000 ( 4160 PWs) bands (ev): -32.0264 -32.0264 -32.0264 -32.0264 -13.3524 -13.3524 -13.3524 -13.3524 -12.9980 -12.9980 -12.9980 -12.9980 -12.9486 -12.9486 -12.9486 -12.9486 0.4814 0.4814 0.4814 0.4814 4.0248 4.0248 4.0248 4.0248 6.5025 6.5025 6.5025 6.5025 6.6216 6.6216 6.6216 6.6216 6.8391 6.8391 6.8391 6.8391 7.3860 7.3860 7.3860 7.3860 7.4348 7.4348 7.4348 7.4348 7.7866 7.7866 7.7866 7.7866 8.2837 8.2837 8.2837 8.2837 9.5578 9.5578 9.5578 9.5578 12.3832 12.3832 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 k =-0.5000-0.5000 0.1582 ( 4140 PWs) bands (ev): -32.0264 -32.0264 -32.0264 -32.0264 -13.3521 -13.3521 -13.3521 -13.3521 -12.9974 -12.9974 -12.9974 -12.9974 -12.9495 -12.9495 -12.9495 -12.9495 0.5100 0.5100 0.5100 0.5100 4.0206 4.0206 4.0206 4.0206 6.4465 6.4465 6.4465 6.4465 6.4885 6.4885 6.4885 6.4885 6.8571 6.8571 6.8571 6.8571 7.3008 7.3008 7.3008 7.3008 7.4333 7.4333 7.4333 7.4333 7.7273 7.7273 7.7273 7.7273 8.3043 8.3043 8.3043 8.3043 9.8000 9.8000 9.8000 9.8000 12.9823 12.9824 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 k =-0.5000-0.5000-0.3164 ( 4096 PWs) bands (ev): -32.0263 -32.0263 -32.0263 -32.0263 -13.3518 -13.3518 -13.3518 -13.3518 -12.9966 -12.9966 -12.9966 -12.9966 -12.9505 -12.9505 -12.9505 -12.9505 0.5393 0.5393 0.5393 0.5393 4.0163 4.0163 4.0163 4.0163 6.3388 6.3388 6.3388 6.3388 6.4007 6.4007 6.4007 6.4007 6.8727 6.8727 6.8727 6.8727 7.2482 7.2482 7.2482 7.2482 7.4324 7.4324 7.4324 7.4324 7.6827 7.6827 7.6827 7.6827 8.3169 8.3169 8.3169 8.3169 10.0566 10.0566 10.0566 10.0566 13.1266 13.1267 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 k = 0.0000-0.1667 0.1582 ( 4153 PWs) bands (ev): -32.0369 -32.0369 -32.0233 -32.0233 -13.3546 -13.3546 -13.3059 -13.3059 -12.9891 -12.9891 -12.9764 -12.9764 -12.9289 -12.9289 -12.9204 -12.9204 -1.1896 -1.1896 0.4356 0.4356 4.7849 4.7849 5.4321 5.4321 5.8460 5.8460 5.9397 5.9397 6.1185 6.1185 6.3969 6.3969 6.5456 6.5456 7.1387 7.1387 7.4622 7.4622 7.5123 7.5123 7.5833 7.5833 7.8013 7.8013 8.4883 8.4883 8.9265 8.9265 9.7359 9.7359 10.5401 10.5401 10.5870 10.5870 11.3136 11.3136 11.4780 11.4781 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 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 = 0.0000-0.3333 0.1582 ( 4155 PWs) bands (ev): -32.0330 -32.0330 -32.0251 -32.0251 -13.3530 -13.3530 -13.3253 -13.3253 -12.9939 -12.9939 -12.9809 -12.9809 -12.9380 -12.9380 -12.9236 -12.9236 -0.6550 -0.6550 0.4290 0.4290 4.6044 4.6044 5.1142 5.1142 5.7622 5.7622 5.9521 5.9521 6.0700 6.0700 6.2640 6.2640 6.6184 6.6184 7.1173 7.1173 7.2024 7.2024 7.2412 7.2412 7.3514 7.3514 7.5801 7.5801 8.4326 8.4326 9.0379 9.0379 9.4440 9.4440 9.9581 9.9581 10.7135 10.7135 11.4293 11.4293 11.6981 11.6981 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 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 = 0.1667-0.1667-0.0000 ( 4158 PWs) bands (ev): -32.0356 -32.0356 -32.0235 -32.0235 -13.3558 -13.3558 -13.3110 -13.3110 -12.9917 -12.9917 -12.9787 -12.9787 -12.9353 -12.9353 -12.9211 -12.9211 -1.0775 -1.0775 0.5529 0.5529 5.0061 5.0061 5.5453 5.5453 5.6393 5.6393 5.7532 5.7532 6.0670 6.0670 6.4286 6.4286 6.5056 6.5056 7.1267 7.1267 7.3452 7.3452 7.4262 7.4262 7.5317 7.5317 7.6267 7.6267 8.3014 8.3014 9.4971 9.4971 9.5005 9.5005 9.6703 9.6703 10.1340 10.1340 11.7238 11.7238 11.8386 11.8411 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 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 = 0.1667-0.1667 0.1582 ( 4155 PWs) bands (ev): -32.0355 -32.0355 -32.0236 -32.0236 -13.3547 -13.3547 -13.3127 -13.3127 -12.9907 -12.9907 -12.9785 -12.9785 -12.9355 -12.9355 -12.9222 -12.9222 -1.0030 -1.0030 0.4861 0.4861 4.9286 4.9286 5.3894 5.3894 5.6498 5.6498 5.8002 5.8002 6.0724 6.0724 6.4228 6.4228 6.4861 6.4861 7.1448 7.1448 7.3536 7.3536 7.4297 7.4297 7.5373 7.5373 7.7904 7.7904 8.2997 8.2997 9.0215 9.0215 9.1105 9.1105 10.0392 10.0392 10.8371 10.8371 11.2699 11.2699 11.7897 11.7897 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 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 =-0.1667 0.1667 0.1582 ( 4155 PWs) bands (ev): -32.0355 -32.0355 -32.0236 -32.0236 -13.3547 -13.3547 -13.3127 -13.3127 -12.9907 -12.9907 -12.9785 -12.9785 -12.9355 -12.9355 -12.9222 -12.9222 -1.0030 -1.0030 0.4861 0.4861 4.9286 4.9286 5.3894 5.3894 5.6498 5.6498 5.8002 5.8002 6.0724 6.0724 6.4228 6.4228 6.4861 6.4861 7.1448 7.1448 7.3536 7.3536 7.4297 7.4297 7.5373 7.5373 7.7904 7.7904 8.2997 8.2997 9.0215 9.0215 9.1105 9.1105 10.0392 10.0392 10.8371 10.8371 11.2699 11.2699 11.7897 11.7897 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 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 = 0.1667-0.1667-0.3164 ( 4154 PWs) bands (ev): -32.0354 -32.0354 -32.0238 -32.0238 -13.3534 -13.3534 -13.3145 -13.3145 -12.9894 -12.9894 -12.9788 -12.9788 -12.9352 -12.9352 -12.9236 -12.9236 -0.9187 -0.9187 0.4071 0.4071 4.9667 4.9667 5.1544 5.1544 5.6582 5.6582 5.8244 5.8244 6.0779 6.0779 6.4153 6.4153 6.4674 6.4674 7.1656 7.1656 7.3578 7.3578 7.4338 7.4338 7.5589 7.5589 7.8121 7.8121 8.3016 8.3016 8.7526 8.7526 9.3346 9.3346 9.7903 9.7903 11.3684 11.3684 11.5320 11.5320 11.6937 11.6937 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 0.2633 0.2633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 4146 PWs) bands (ev): -32.0320 -32.0320 -32.0250 -32.0250 -13.3536 -13.3536 -13.3283 -13.3283 -12.9983 -12.9983 -12.9757 -12.9757 -12.9501 -12.9501 -12.9251 -12.9251 -0.5588 -0.5588 0.5017 0.5017 4.8676 4.8676 5.0171 5.0171 5.6416 5.6416 6.1019 6.1019 6.1367 6.1367 6.3185 6.3185 6.5946 6.5946 6.9877 6.9877 7.2082 7.2082 7.2689 7.2689 7.3634 7.3634 7.5480 7.5480 8.4754 8.4754 8.5275 8.5275 8.8711 8.8711 9.3813 9.3813 10.3785 10.3785 11.2734 11.2734 11.8992 11.8992 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1582 ( 4152 PWs) bands (ev): -32.0319 -32.0319 -32.0251 -32.0251 -13.3533 -13.3533 -13.3294 -13.3294 -12.9987 -12.9987 -12.9768 -12.9768 -12.9484 -12.9484 -12.9250 -12.9250 -0.4971 -0.4971 0.4859 0.4859 4.6902 4.6902 4.9073 4.9073 5.6360 5.6360 6.0786 6.0786 6.1337 6.1337 6.3204 6.3204 6.6028 6.6028 7.0179 7.0179 7.2132 7.2132 7.2792 7.2792 7.3592 7.3592 7.5798 7.5798 8.4222 8.4222 8.5573 8.5573 9.1719 9.1719 9.3515 9.3515 10.5526 10.5526 10.9494 10.9494 12.3010 12.3010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1582 ( 4152 PWs) bands (ev): -32.0319 -32.0319 -32.0251 -32.0251 -13.3533 -13.3533 -13.3294 -13.3294 -12.9987 -12.9987 -12.9768 -12.9768 -12.9484 -12.9484 -12.9250 -12.9250 -0.4971 -0.4971 0.4859 0.4859 4.6902 4.6902 4.9073 4.9073 5.6360 5.6360 6.0786 6.0786 6.1337 6.1337 6.3204 6.3204 6.6028 6.6028 7.0179 7.0179 7.2132 7.2132 7.2792 7.2792 7.3592 7.3592 7.5798 7.5798 8.4222 8.4222 8.5573 8.5573 9.1719 9.1719 9.3515 9.3515 10.5526 10.5526 10.9494 10.9494 12.3009 12.3009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1582 ( 4152 PWs) bands (ev): -32.0319 -32.0319 -32.0251 -32.0251 -13.3533 -13.3533 -13.3294 -13.3294 -12.9987 -12.9987 -12.9768 -12.9768 -12.9484 -12.9484 -12.9250 -12.9250 -0.4971 -0.4971 0.4859 0.4859 4.6902 4.6902 4.9073 4.9073 5.6360 5.6360 6.0786 6.0786 6.1337 6.1337 6.3204 6.3204 6.6028 6.6028 7.0179 7.0179 7.2132 7.2132 7.2792 7.2792 7.3592 7.3592 7.5798 7.5798 8.4222 8.4222 8.5573 8.5573 9.1719 9.1719 9.3515 9.3515 10.5526 10.5526 10.9494 10.9494 12.3010 12.3010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.3164 ( 4140 PWs) bands (ev): -32.0318 -32.0318 -32.0251 -32.0251 -13.3528 -13.3528 -13.3305 -13.3305 -12.9991 -12.9991 -12.9780 -12.9780 -12.9466 -12.9466 -12.9251 -12.9251 -0.4287 -0.4287 0.4626 0.4626 4.5601 4.5601 4.7784 4.7784 5.6428 5.6428 6.0443 6.0443 6.1328 6.1328 6.3071 6.3071 6.6103 6.6103 7.0507 7.0507 7.2178 7.2178 7.2866 7.2866 7.3635 7.3635 7.5191 7.5191 8.5204 8.5204 8.5860 8.5860 9.2795 9.2795 9.4520 9.4520 10.6645 10.6645 10.9557 10.9557 12.4060 12.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1582 ( 4138 PWs) bands (ev): -32.0280 -32.0280 -32.0280 -32.0280 -13.3460 -13.3460 -13.3450 -13.3450 -13.0017 -13.0017 -12.9796 -12.9796 -12.9494 -12.9494 -12.9282 -12.9282 0.1238 0.1238 0.1251 0.1251 4.5010 4.5010 4.5170 4.5170 6.0518 6.0518 6.0653 6.0653 6.2606 6.2606 6.2994 6.2994 6.7752 6.7752 6.7866 6.7866 7.1559 7.1559 7.1635 7.1635 7.3384 7.3384 7.3667 7.3667 8.4986 8.4986 8.5107 8.5107 9.0432 9.0432 9.0721 9.0721 10.6025 10.6025 10.6084 10.6084 12.3860 12.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 4146 PWs) bands (ev): -32.0294 -32.0294 -32.0254 -32.0254 -13.3537 -13.3537 -13.3393 -13.3393 -13.0041 -13.0041 -12.9720 -12.9720 -12.9647 -12.9647 -12.9312 -12.9312 -0.1366 -0.1366 0.5495 0.5495 4.4630 4.4630 4.5609 4.5609 6.1158 6.1158 6.3405 6.3405 6.3677 6.3677 6.4102 6.4102 6.6073 6.6073 6.9299 6.9299 7.0661 7.0661 7.2225 7.2225 7.3551 7.3551 7.4801 7.4801 8.2926 8.2926 8.4609 8.4609 8.5295 8.5295 8.6673 8.6673 9.7632 9.7632 10.2391 10.2391 12.3770 12.4430 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1582 ( 4138 PWs) bands (ev): -32.0294 -32.0294 -32.0255 -32.0255 -13.3534 -13.3534 -13.3398 -13.3398 -13.0045 -13.0045 -12.9726 -12.9726 -12.9638 -12.9638 -12.9313 -12.9313 -0.0843 -0.0843 0.5517 0.5517 4.4574 4.4574 4.4877 4.4877 5.7838 5.7838 6.3192 6.3192 6.3448 6.3448 6.4194 6.4194 6.6206 6.6206 6.9514 6.9514 7.1114 7.1114 7.2318 7.2318 7.3771 7.3771 7.5181 7.5181 8.2466 8.2466 8.3371 8.3371 8.5663 8.5663 8.8422 8.8422 10.1300 10.1300 10.1716 10.1716 12.6185 12.6185 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 k =-0.3333 0.3333 0.1582 ( 4138 PWs) bands (ev): -32.0294 -32.0294 -32.0255 -32.0255 -13.3534 -13.3534 -13.3398 -13.3398 -13.0045 -13.0045 -12.9726 -12.9726 -12.9638 -12.9638 -12.9313 -12.9313 -0.0843 -0.0843 0.5517 0.5517 4.4574 4.4574 4.4877 4.4877 5.7838 5.7838 6.3192 6.3192 6.3448 6.3448 6.4194 6.4194 6.6206 6.6206 6.9514 6.9514 7.1114 7.1114 7.2318 7.2318 7.3771 7.3771 7.5181 7.5181 8.2466 8.2466 8.3371 8.3371 8.5663 8.5663 8.8422 8.8422 10.1300 10.1300 10.1716 10.1716 12.6185 12.6185 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 k = 0.3333-0.3333-0.3164 ( 4134 PWs) bands (ev): -32.0294 -32.0294 -32.0255 -32.0255 -13.3531 -13.3531 -13.3403 -13.3403 -13.0049 -13.0049 -12.9731 -12.9731 -12.9630 -12.9630 -12.9314 -12.9314 -0.0270 -0.0270 0.5494 0.5494 4.4004 4.4004 4.4632 4.4632 5.5857 5.5857 6.2894 6.2894 6.3118 6.3118 6.3537 6.3537 6.6395 6.6395 6.9735 6.9735 7.1614 7.1614 7.2401 7.2401 7.3723 7.3723 7.4871 7.4871 8.1358 8.1358 8.3207 8.3207 8.7000 8.7000 8.9526 8.9526 10.2668 10.2668 10.4866 10.4866 12.3789 12.3789 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 0.9445 0.9445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1582 ( 4136 PWs) bands (ev): -32.0269 -32.0269 -32.0269 -32.0269 -13.3501 -13.3501 -13.3491 -13.3491 -13.0055 -13.0055 -12.9800 -12.9800 -12.9610 -12.9610 -12.9364 -12.9364 0.3669 0.3669 0.3686 0.3686 4.2162 4.2162 4.2310 4.2310 6.2714 6.2714 6.2988 6.2988 6.4077 6.4077 6.4628 6.4628 6.7595 6.7595 6.8007 6.8007 7.1688 7.1688 7.1889 7.1889 7.3687 7.3687 7.4210 7.4210 8.1059 8.1059 8.1190 8.1190 8.5292 8.5292 8.5432 8.5432 9.9459 9.9459 9.9469 9.9469 12.8581 12.8582 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 the Fermi energy is 8.7386 ev ! total energy = -375.09432522 Ry Harris-Foulkes estimate = -375.09432523 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.01921199 Ry hartree contribution = 109.36298217 Ry xc contribution = -121.25952136 Ry ewald contribution = -216.17848328 Ry smearing contrib. (-TS) = -0.00009076 Ry convergence has been achieved in 20 iterations Writing output data file CaNiGe.save init_run : 2.16s CPU 2.33s WALL ( 1 calls) electrons : 116.71s CPU 120.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.94s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 99.88s CPU 103.55s WALL ( 20 calls) sum_band : 15.12s CPU 15.35s WALL ( 20 calls) v_of_rho : 0.08s CPU 0.06s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.07s CPU 0.06s WALL ( 21 calls) newd : 1.59s CPU 1.61s WALL ( 21 calls) mix_rho : 0.04s CPU 0.05s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.31s WALL ( 1927 calls) cegterg : 95.02s CPU 96.44s WALL ( 940 calls) Called by sum_band: sum_band:bec : 4.15s CPU 4.20s WALL ( 940 calls) addusdens : 0.98s CPU 0.99s WALL ( 20 calls) Called by *egterg: h_psi : 53.38s CPU 54.56s WALL ( 4470 calls) s_psi : 4.36s CPU 4.34s WALL ( 4470 calls) g_psi : 0.11s CPU 0.14s WALL ( 3483 calls) cdiaghg : 28.72s CPU 29.06s WALL ( 4423 calls) cegterg:over : 3.24s CPU 3.25s WALL ( 3483 calls) cegterg:upda : 3.01s CPU 2.91s WALL ( 3483 calls) cegterg:last : 1.23s CPU 1.22s WALL ( 1041 calls) cdiaghg:chol : 1.71s CPU 1.70s WALL ( 4423 calls) cdiaghg:inve : 1.08s CPU 1.06s WALL ( 4423 calls) cdiaghg:para : 1.71s CPU 1.79s WALL ( 8846 calls) Called by h_psi: h_psi:vloc : 43.57s CPU 44.40s WALL ( 4470 calls) h_psi:vnl : 9.68s CPU 9.97s WALL ( 4470 calls) add_vuspsi : 5.09s CPU 5.21s WALL ( 4470 calls) General routines calbec : 5.98s CPU 6.17s WALL ( 5410 calls) fft : 0.12s CPU 0.13s WALL ( 635 calls) ffts : 0.02s CPU 0.03s WALL ( 164 calls) fftw : 48.36s CPU 49.33s WALL ( 703524 calls) interpolate : 0.06s CPU 0.06s WALL ( 164 calls) Parallel routines fft_scatter : 19.88s CPU 20.28s WALL ( 704323 calls) PWSCF : 2m 3.22s CPU 2m10.47s WALL This run was terminated on: 16:40:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=