Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:25 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 118 46 13 8830 2195 329 Max 119 47 14 8835 2215 336 Sum 4257 1687 475 317969 79369 11923 bravais-lattice index = 14 lattice parameter (alat) = 8.6032 a.u. unit-cell volume = 2157.0606 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.603167 celldm(2)= 1.704301 celldm(3)= 1.987655 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 1.704301 0.000000 ) a(3) = ( 0.000000 0.000000 1.987655 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.586751 -0.000000 ) b(3) = ( 0.000000 0.000000 0.503105 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 In 13.00 114.81800 In( 1.00) Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8521504 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8521504 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8521504 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8521504 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1677018), wk = 0.0370370 k( 3) = ( 0.0000000 0.1955836 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1955836 0.1677018), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1677018), wk = 0.0740741 k( 7) = ( 0.1666667 0.1955836 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1955836 0.1677018), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1677018), wk = 0.0740741 k( 11) = ( 0.3333333 0.1955836 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1955836 0.1677018), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1677018), wk = 0.0370370 k( 15) = ( -0.5000000 0.1955836 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1955836 0.1677018), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 317969 G-vectors FFT dimensions: ( 60, 100, 120) Smooth grid: 79369 G-vectors FFT dimensions: ( 36, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 576, 196) NL pseudopotentials 2.09 Mb ( 288, 476) Each V/rho on FFT grid 0.37 Mb ( 24000) Each G-vector array 0.07 Mb ( 8832) G-vector shells 0.03 Mb ( 4475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.89 Mb ( 576, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 2.85 Mb ( 476, 2, 196) Arrays for rho mixing 2.93 Mb ( 24000, 8) Initial potential from superposition of free atoms starting charge 163.96656, renormalised to 164.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.5 total cpu time spent up to now is 51.4 secs total energy = -1492.00692261 Ry Harris-Foulkes estimate = -1492.69662743 Ry estimated scf accuracy < 0.96143801 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 4.5 total cpu time spent up to now is 76.3 secs total energy = -1492.13513383 Ry Harris-Foulkes estimate = -1492.87376857 Ry estimated scf accuracy < 1.52631096 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 3.8 total cpu time spent up to now is 96.0 secs total energy = -1492.36762736 Ry Harris-Foulkes estimate = -1492.51633322 Ry estimated scf accuracy < 0.48030540 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.7 total cpu time spent up to now is 111.0 secs total energy = -1492.45097916 Ry Harris-Foulkes estimate = -1492.46627706 Ry estimated scf accuracy < 0.05122949 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 5.6 total cpu time spent up to now is 136.8 secs total energy = -1492.46427404 Ry Harris-Foulkes estimate = -1492.46720255 Ry estimated scf accuracy < 0.00677649 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 6.6 total cpu time spent up to now is 160.8 secs total energy = -1492.46528193 Ry Harris-Foulkes estimate = -1492.46564606 Ry estimated scf accuracy < 0.00095828 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 3.2 total cpu time spent up to now is 179.1 secs total energy = -1492.46539591 Ry Harris-Foulkes estimate = -1492.46546389 Ry estimated scf accuracy < 0.00013870 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 3.1 total cpu time spent up to now is 197.1 secs total energy = -1492.46542058 Ry Harris-Foulkes estimate = -1492.46543273 Ry estimated scf accuracy < 0.00002398 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.9 total cpu time spent up to now is 217.5 secs total energy = -1492.46542807 Ry Harris-Foulkes estimate = -1492.46542980 Ry estimated scf accuracy < 0.00000411 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 2.5 total cpu time spent up to now is 233.8 secs total energy = -1492.46542884 Ry Harris-Foulkes estimate = -1492.46542904 Ry estimated scf accuracy < 0.00000044 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 3.2 total cpu time spent up to now is 253.1 secs total energy = -1492.46542895 Ry Harris-Foulkes estimate = -1492.46542896 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.9 total cpu time spent up to now is 275.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9941 PWs) bands (ev): -23.4434 -23.4434 -23.4431 -23.4431 -6.2656 -6.2656 -6.2618 -6.2618 -5.1551 -5.1551 -5.1461 -5.1461 -5.1027 -5.1027 -5.1021 -5.1021 -2.9538 -2.9538 -2.9533 -2.9533 -2.9400 -2.9400 -2.9299 -2.9299 -2.9127 -2.9127 -2.9095 -2.9095 -2.8998 -2.8998 -2.8919 -2.8919 -2.8842 -2.8842 -2.8825 -2.8825 -2.8769 -2.8769 -2.8755 -2.8755 -2.1842 -2.1842 -2.1392 -2.1392 -2.1250 -2.1250 -2.1210 -2.1210 -2.0968 -2.0968 -2.0946 -2.0946 -2.0688 -2.0688 -2.0668 -2.0668 -2.0568 -2.0568 -2.0505 -2.0505 -2.0366 -2.0366 -2.0248 -2.0248 -1.9987 -1.9987 -1.9876 -1.9876 -1.9448 -1.9448 -1.9368 -1.9368 -1.9148 -1.9148 -1.8947 -1.8947 2.5489 2.5489 4.2293 4.2293 4.3046 4.3046 5.1249 5.1249 5.4574 5.4574 5.9121 5.9121 5.9460 5.9460 6.0440 6.0440 6.2452 6.2452 6.3001 6.3001 6.3402 6.3402 6.4186 6.4186 6.4863 6.4863 6.6015 6.6015 6.6781 6.6781 6.7522 6.7522 7.1001 7.1001 7.1139 7.1139 7.2230 7.2230 7.3256 7.3256 7.3514 7.3514 7.6700 7.6700 7.7188 7.7188 7.8422 7.8422 7.9117 7.9117 7.9832 7.9832 8.1619 8.1619 8.2336 8.2336 8.2546 8.2546 8.3969 8.3969 8.5217 8.5217 8.6493 8.6493 8.6626 8.6626 8.8289 8.8289 8.9205 8.9205 9.0995 9.0995 9.3690 9.3690 9.5529 9.5529 10.2860 10.2860 10.9831 10.9831 12.0390 12.0390 12.7521 12.7521 12.8673 12.8673 13.3550 13.3550 13.5598 13.5598 13.6948 13.6948 13.7729 13.7729 14.0188 14.0188 14.0862 14.0862 14.4296 14.4296 14.6747 14.6747 14.8121 14.8121 15.0816 15.0816 15.3896 15.3896 15.5234 15.5234 15.7581 15.7581 15.8331 15.8331 15.9629 15.9629 16.1822 16.1822 16.2786 16.2786 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9513 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 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 0.1677 ( 9923 PWs) bands (ev): -23.4433 -23.4433 -23.4431 -23.4431 -6.2651 -6.2651 -6.2624 -6.2624 -5.1539 -5.1539 -5.1475 -5.1475 -5.1031 -5.1031 -5.1017 -5.1017 -2.9543 -2.9543 -2.9534 -2.9534 -2.9401 -2.9401 -2.9298 -2.9298 -2.9132 -2.9132 -2.9039 -2.9039 -2.8961 -2.8961 -2.8927 -2.8927 -2.8889 -2.8889 -2.8858 -2.8858 -2.8777 -2.8777 -2.8740 -2.8740 -2.1849 -2.1849 -2.1391 -2.1391 -2.1285 -2.1285 -2.1170 -2.1170 -2.0998 -2.0998 -2.0922 -2.0922 -2.0710 -2.0710 -2.0633 -2.0633 -2.0554 -2.0554 -2.0487 -2.0487 -2.0356 -2.0356 -2.0299 -2.0299 -2.0014 -2.0014 -1.9838 -1.9838 -1.9443 -1.9443 -1.9348 -1.9348 -1.9154 -1.9154 -1.8961 -1.8961 2.7209 2.7209 3.5075 3.5075 5.0056 5.0056 5.2321 5.2321 5.3958 5.3958 5.5370 5.5370 6.0288 6.0288 6.1779 6.1779 6.2511 6.2511 6.3179 6.3179 6.3484 6.3484 6.4167 6.4167 6.4762 6.4762 6.5571 6.5571 6.6827 6.6827 6.7725 6.7725 6.9853 6.9853 7.1401 7.1401 7.1720 7.1720 7.3334 7.3334 7.3812 7.3812 7.6221 7.6221 7.7473 7.7473 7.8008 7.8008 7.8923 7.8923 7.9922 7.9922 8.1515 8.1515 8.1859 8.1859 8.3039 8.3039 8.3929 8.3929 8.5323 8.5323 8.6869 8.6869 8.7515 8.7515 8.8246 8.8246 8.8692 8.8692 9.0451 9.0451 9.3876 9.3876 10.1487 10.1487 10.6265 10.6265 11.1439 11.1439 11.4966 11.4966 11.9836 11.9836 12.2184 12.2184 12.8538 12.8538 13.7543 13.7543 13.8201 13.8201 14.0241 14.0241 14.0841 14.0841 14.4837 14.4837 14.6318 14.6318 14.7317 14.7317 14.8624 14.8624 14.9061 14.9061 15.1321 15.1321 15.2036 15.2036 15.6918 15.6918 15.9228 15.9228 16.0001 16.0001 16.3755 16.3755 16.4630 16.4630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 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 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 0.1956-0.0000 ( 9880 PWs) bands (ev): -23.4433 -23.4433 -23.4432 -23.4432 -6.2648 -6.2648 -6.2629 -6.2629 -5.1534 -5.1534 -5.1489 -5.1489 -5.1026 -5.1026 -5.1023 -5.1023 -2.9513 -2.9513 -2.9493 -2.9493 -2.9413 -2.9413 -2.9362 -2.9362 -2.9055 -2.9055 -2.9041 -2.9041 -2.8975 -2.8975 -2.8921 -2.8921 -2.8882 -2.8882 -2.8829 -2.8829 -2.8806 -2.8806 -2.8758 -2.8758 -2.1833 -2.1833 -2.1640 -2.1640 -2.1229 -2.1229 -2.1119 -2.1119 -2.0930 -2.0930 -2.0832 -2.0832 -2.0792 -2.0792 -2.0690 -2.0690 -2.0504 -2.0504 -2.0418 -2.0418 -2.0319 -2.0319 -2.0229 -2.0229 -1.9996 -1.9996 -1.9750 -1.9750 -1.9639 -1.9639 -1.9312 -1.9312 -1.9209 -1.9209 -1.9038 -1.9038 2.8439 2.8439 3.6236 3.6236 4.4724 4.4724 5.0626 5.0626 5.5544 5.5544 5.8674 5.8674 6.0212 6.0212 6.1328 6.1328 6.2089 6.2089 6.2836 6.2836 6.3155 6.3155 6.3703 6.3703 6.4991 6.4991 6.5818 6.5818 6.6992 6.6992 6.7307 6.7307 6.9366 6.9366 7.0487 7.0487 7.2646 7.2646 7.3301 7.3301 7.4107 7.4107 7.6052 7.6052 7.7167 7.7167 7.8114 7.8114 7.8724 7.8724 8.0190 8.0190 8.1785 8.1785 8.2696 8.2696 8.3649 8.3649 8.3809 8.3809 8.4114 8.4114 8.5985 8.5985 8.6665 8.6665 8.7378 8.7378 8.8856 8.8856 8.9227 8.9227 9.5187 9.5187 10.7250 10.7250 11.3386 11.3386 11.5061 11.5061 11.6742 11.6742 12.2633 12.2633 12.6415 12.6415 12.7856 12.7856 12.8549 12.8549 13.2403 13.2403 13.2611 13.2611 13.6218 13.6218 14.0153 14.0153 14.2984 14.2984 14.3522 14.3522 14.4274 14.4274 14.9587 14.9587 15.6105 15.6105 15.7842 15.7842 15.8345 15.8345 15.8509 15.8509 16.2033 16.2033 16.6226 16.6226 16.7943 16.7943 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1956 0.1677 ( 9895 PWs) bands (ev): -23.4433 -23.4433 -23.4432 -23.4432 -6.2646 -6.2646 -6.2632 -6.2632 -5.1530 -5.1530 -5.1498 -5.1498 -5.1027 -5.1027 -5.1020 -5.1020 -2.9513 -2.9513 -2.9488 -2.9488 -2.9409 -2.9409 -2.9366 -2.9366 -2.9054 -2.9054 -2.9042 -2.9042 -2.8975 -2.8975 -2.8942 -2.8942 -2.8875 -2.8875 -2.8837 -2.8837 -2.8800 -2.8800 -2.8748 -2.8748 -2.1835 -2.1835 -2.1636 -2.1636 -2.1234 -2.1234 -2.1126 -2.1126 -2.0949 -2.0949 -2.0837 -2.0837 -2.0783 -2.0783 -2.0710 -2.0710 -2.0461 -2.0461 -2.0383 -2.0383 -2.0307 -2.0307 -2.0237 -2.0237 -2.0012 -2.0012 -1.9746 -1.9746 -1.9633 -1.9633 -1.9327 -1.9327 -1.9207 -1.9207 -1.9045 -1.9045 2.9952 2.9952 3.5201 3.5201 4.3707 4.3707 4.7623 4.7623 5.6931 5.6931 5.8257 5.8257 6.0345 6.0345 6.1579 6.1579 6.2157 6.2157 6.2635 6.2635 6.3524 6.3524 6.3932 6.3932 6.5458 6.5458 6.6187 6.6187 6.7204 6.7204 6.8071 6.8071 7.0017 7.0017 7.0653 7.0653 7.2310 7.2310 7.3232 7.3232 7.4864 7.4864 7.6125 7.6125 7.6902 7.6902 7.7880 7.7880 7.8703 7.8703 8.0590 8.0590 8.1139 8.1139 8.2629 8.2629 8.3379 8.3379 8.4779 8.4779 8.5234 8.5234 8.6380 8.6380 8.6890 8.6890 8.7627 8.7627 8.9504 8.9504 9.1883 9.1883 9.5575 9.5575 10.3692 10.3692 10.8068 10.8068 11.2655 11.2655 11.5964 11.5964 11.8928 11.8928 12.2260 12.2260 12.4442 12.4442 13.1418 13.1418 13.4579 13.4579 13.7064 13.7064 13.9744 13.9744 14.0413 14.0413 14.5152 14.5152 14.6905 14.6905 15.0191 15.0191 15.1425 15.1425 15.5458 15.5458 15.7317 15.7317 15.8561 15.8561 16.0285 16.0285 16.1157 16.1157 16.4368 16.4368 16.5028 16.5028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.1667-0.0000-0.0000 ( 9912 PWs) bands (ev): -23.4428 -23.4428 -23.4426 -23.4426 -6.2684 -6.2684 -6.2654 -6.2654 -5.1522 -5.1522 -5.1445 -5.1445 -5.1148 -5.1148 -5.1145 -5.1145 -2.9548 -2.9548 -2.9488 -2.9488 -2.9360 -2.9360 -2.9267 -2.9267 -2.9122 -2.9122 -2.9045 -2.9045 -2.9002 -2.9002 -2.8913 -2.8913 -2.8861 -2.8861 -2.8854 -2.8854 -2.8774 -2.8774 -2.8720 -2.8720 -2.1802 -2.1802 -2.1368 -2.1368 -2.1262 -2.1262 -2.1152 -2.1152 -2.1005 -2.1005 -2.0817 -2.0817 -2.0724 -2.0724 -2.0693 -2.0693 -2.0574 -2.0574 -2.0456 -2.0456 -2.0347 -2.0347 -2.0206 -2.0206 -2.0043 -2.0043 -1.9904 -1.9904 -1.9523 -1.9523 -1.9427 -1.9427 -1.9177 -1.9177 -1.9024 -1.9024 2.7872 2.7872 4.4268 4.4268 4.4934 4.4934 5.1974 5.1974 5.4570 5.4570 5.8326 5.8326 5.9980 5.9980 6.1254 6.1254 6.2082 6.2082 6.2552 6.2552 6.3774 6.3774 6.4313 6.4313 6.5440 6.5440 6.6256 6.6256 6.6850 6.6850 6.7379 6.7379 7.0132 7.0132 7.2093 7.2093 7.3221 7.3221 7.3779 7.3779 7.4111 7.4111 7.5971 7.5971 7.6991 7.6991 7.8288 7.8288 7.8823 7.8823 7.9272 7.9272 8.1503 8.1503 8.1882 8.1882 8.2964 8.2964 8.3406 8.3406 8.4741 8.4741 8.6723 8.6723 8.7294 8.7294 8.8137 8.8137 8.9344 8.9344 9.0881 9.0881 9.5620 9.5620 9.6926 9.6926 9.8090 9.8090 10.5035 10.5035 11.1839 11.1839 11.4857 11.4857 12.1054 12.1054 12.4121 12.4121 13.2608 13.2608 13.6247 13.6247 13.7349 13.7349 14.0425 14.0425 14.6353 14.6353 14.6635 14.6635 14.7956 14.7957 14.9290 14.9290 15.0316 15.0316 15.2181 15.2181 15.5322 15.5322 15.6110 15.6110 15.9798 15.9799 16.2637 16.2637 16.3612 16.3612 16.7777 16.7778 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1289 0.1289 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 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 = 0.1667-0.0000 0.1677 ( 9901 PWs) bands (ev): -23.4428 -23.4428 -23.4426 -23.4426 -6.2681 -6.2681 -6.2658 -6.2658 -5.1513 -5.1513 -5.1458 -5.1458 -5.1153 -5.1153 -5.1140 -5.1140 -2.9544 -2.9544 -2.9492 -2.9492 -2.9362 -2.9362 -2.9266 -2.9266 -2.9134 -2.9134 -2.9017 -2.9017 -2.8960 -2.8960 -2.8918 -2.8918 -2.8882 -2.8882 -2.8850 -2.8850 -2.8808 -2.8808 -2.8722 -2.8722 -2.1807 -2.1807 -2.1369 -2.1369 -2.1277 -2.1277 -2.1148 -2.1148 -2.0998 -2.0998 -2.0804 -2.0804 -2.0723 -2.0723 -2.0659 -2.0659 -2.0569 -2.0569 -2.0456 -2.0456 -2.0347 -2.0347 -2.0246 -2.0246 -2.0090 -2.0090 -1.9883 -1.9883 -1.9511 -1.9511 -1.9402 -1.9402 -1.9168 -1.9168 -1.9038 -1.9038 2.9548 2.9548 3.7213 3.7213 5.1478 5.1478 5.2871 5.2871 5.4627 5.4627 5.5793 5.5793 6.0333 6.0333 6.1757 6.1757 6.2174 6.2174 6.2781 6.2781 6.3348 6.3348 6.4463 6.4463 6.5045 6.5045 6.6094 6.6094 6.7211 6.7211 6.7926 6.7926 7.0037 7.0037 7.1186 7.1186 7.2607 7.2607 7.3986 7.3986 7.4105 7.4105 7.5249 7.5249 7.7201 7.7201 7.7633 7.7633 7.9011 7.9011 7.9720 7.9720 8.1134 8.1134 8.1547 8.1547 8.2969 8.2969 8.3874 8.3874 8.5022 8.5022 8.6413 8.6413 8.7753 8.7753 8.8155 8.8155 8.9406 8.9406 9.0395 9.0395 9.5050 9.5050 10.1313 10.1313 10.2231 10.2231 10.3793 10.3793 11.2840 11.2840 11.6669 11.6669 11.8491 11.8491 12.2973 12.2973 12.4992 12.4992 13.1526 13.1526 13.3689 13.3689 13.5735 13.5735 14.4249 14.4249 14.5658 14.5658 15.1182 15.1182 15.2418 15.2418 15.3997 15.3997 15.5311 15.5311 15.6704 15.6704 15.7472 15.7473 16.0831 16.0831 16.4710 16.4711 16.7101 16.7101 17.0161 17.0162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1956-0.0000 ( 9914 PWs) bands (ev): -23.4428 -23.4428 -23.4426 -23.4426 -6.2678 -6.2678 -6.2663 -6.2663 -5.1508 -5.1508 -5.1470 -5.1470 -5.1148 -5.1148 -5.1145 -5.1145 -2.9508 -2.9508 -2.9487 -2.9487 -2.9380 -2.9380 -2.9282 -2.9282 -2.9101 -2.9101 -2.9034 -2.9034 -2.8973 -2.8973 -2.8922 -2.8922 -2.8866 -2.8866 -2.8831 -2.8831 -2.8778 -2.8778 -2.8742 -2.8742 -2.1796 -2.1796 -2.1598 -2.1598 -2.1237 -2.1237 -2.1077 -2.1077 -2.0963 -2.0963 -2.0820 -2.0820 -2.0732 -2.0732 -2.0659 -2.0659 -2.0496 -2.0496 -2.0393 -2.0393 -2.0297 -2.0297 -2.0195 -2.0195 -2.0086 -2.0086 -1.9876 -1.9876 -1.9585 -1.9585 -1.9354 -1.9354 -1.9273 -1.9273 -1.9121 -1.9121 3.0730 3.0730 3.8269 3.8269 4.6590 4.6590 5.1878 5.1878 5.5521 5.5521 5.8052 5.8052 5.9925 5.9925 6.1362 6.1362 6.1836 6.1836 6.3041 6.3041 6.3545 6.3545 6.4177 6.4177 6.4876 6.4876 6.6200 6.6200 6.7140 6.7140 6.7599 6.7599 6.9520 6.9520 7.1775 7.1775 7.2557 7.2557 7.4108 7.4108 7.4540 7.4540 7.6079 7.6079 7.6494 7.6494 7.7988 7.7988 7.8498 7.8498 8.0132 8.0132 8.1568 8.1568 8.2292 8.2292 8.3002 8.3002 8.3839 8.3839 8.4982 8.4982 8.5307 8.5307 8.6656 8.6656 8.7201 8.7201 8.9027 8.9027 8.9413 8.9413 9.2943 9.2943 10.4469 10.4469 10.4899 10.4899 11.0090 11.0090 11.4706 11.4706 11.7505 11.7505 12.0676 12.0676 12.3726 12.3726 12.6286 12.6286 12.8954 12.8954 13.0832 13.0832 13.6807 13.6807 14.0089 14.0089 14.0957 14.0957 14.4997 14.4997 15.1742 15.1742 15.3855 15.3855 15.6867 15.6867 15.7274 15.7274 15.8462 15.8462 16.1261 16.1261 16.2750 16.2750 16.5209 16.5209 16.6734 16.6734 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7048 0.7048 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 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 0.1956 0.1677 ( 9900 PWs) bands (ev): -23.4427 -23.4427 -23.4427 -23.4427 -6.2677 -6.2677 -6.2665 -6.2665 -5.1505 -5.1505 -5.1477 -5.1477 -5.1149 -5.1149 -5.1142 -5.1142 -2.9506 -2.9506 -2.9481 -2.9481 -2.9384 -2.9384 -2.9284 -2.9284 -2.9085 -2.9085 -2.9037 -2.9037 -2.8960 -2.8960 -2.8944 -2.8944 -2.8874 -2.8874 -2.8842 -2.8842 -2.8785 -2.8785 -2.8723 -2.8723 -2.1797 -2.1797 -2.1596 -2.1596 -2.1242 -2.1242 -2.1074 -2.1074 -2.0984 -2.0984 -2.0828 -2.0828 -2.0705 -2.0705 -2.0661 -2.0661 -2.0479 -2.0479 -2.0369 -2.0369 -2.0309 -2.0309 -2.0202 -2.0202 -2.0107 -2.0107 -1.9867 -1.9867 -1.9582 -1.9582 -1.9356 -1.9356 -1.9272 -1.9272 -1.9123 -1.9123 3.2192 3.2192 3.7237 3.7237 4.5643 4.5643 4.9204 4.9204 5.6612 5.6612 5.7619 5.7619 6.0298 6.0298 6.1195 6.1195 6.2233 6.2233 6.2865 6.2865 6.4034 6.4034 6.4455 6.4455 6.5093 6.5093 6.6559 6.6559 6.7177 6.7177 6.8114 6.8114 7.0039 7.0039 7.1380 7.1380 7.2973 7.2973 7.3605 7.3605 7.4721 7.4721 7.5931 7.5931 7.6783 7.6783 7.7908 7.7908 7.8350 7.8350 8.0048 8.0048 8.1534 8.1534 8.2091 8.2091 8.2923 8.2923 8.4231 8.4231 8.5448 8.5448 8.6373 8.6373 8.6847 8.6847 8.8074 8.8074 8.9459 8.9459 9.1912 9.1912 9.5872 9.5872 10.1446 10.1446 10.3615 10.3615 10.8723 10.8723 11.0346 11.0346 11.2409 11.2409 11.9242 11.9242 12.0530 12.0530 12.6331 12.6331 13.0146 13.0146 13.5735 13.5735 13.8313 13.8313 14.3106 14.3106 14.6149 14.6149 14.8331 14.8331 14.9638 14.9638 15.1405 15.1405 15.6304 15.6304 15.7075 15.7075 15.9812 15.9812 16.1613 16.1613 16.2182 16.2182 16.2928 16.2928 16.5319 16.5319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8743 0.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9902 PWs) bands (ev): -23.4417 -23.4417 -23.4416 -23.4416 -6.2744 -6.2744 -6.2729 -6.2729 -5.1464 -5.1464 -5.1423 -5.1423 -5.1382 -5.1382 -5.1382 -5.1382 -2.9513 -2.9513 -2.9479 -2.9479 -2.9256 -2.9256 -2.9167 -2.9167 -2.9146 -2.9146 -2.9038 -2.9038 -2.8986 -2.8986 -2.8929 -2.8929 -2.8908 -2.8908 -2.8899 -2.8899 -2.8697 -2.8697 -2.8652 -2.8652 -2.1648 -2.1648 -2.1320 -2.1320 -2.1240 -2.1240 -2.1187 -2.1187 -2.0914 -2.0914 -2.0759 -2.0759 -2.0699 -2.0699 -2.0605 -2.0605 -2.0587 -2.0587 -2.0445 -2.0445 -2.0341 -2.0341 -2.0242 -2.0242 -2.0070 -2.0070 -1.9967 -1.9967 -1.9702 -1.9702 -1.9677 -1.9677 -1.9203 -1.9203 -1.9042 -1.9042 3.4725 3.4725 4.9405 4.9405 4.9743 4.9743 5.2533 5.2533 5.3654 5.3654 5.6554 5.6554 6.0547 6.0547 6.1698 6.1698 6.1920 6.1920 6.2979 6.2979 6.3518 6.3518 6.4395 6.4395 6.5716 6.5716 6.6508 6.6508 6.7060 6.7060 6.7694 6.7694 6.9410 6.9410 7.0950 7.0950 7.3625 7.3625 7.4112 7.4112 7.4843 7.4843 7.5379 7.5379 7.7513 7.7513 7.7783 7.7783 7.8506 7.8506 7.9481 7.9481 7.9859 7.9859 8.1756 8.1756 8.3003 8.3003 8.3638 8.3638 8.4915 8.4915 8.6967 8.6967 8.7659 8.7659 8.8376 8.8376 9.0066 9.0066 9.1013 9.1013 9.1989 9.1989 9.6624 9.6624 9.8031 9.8031 9.9778 9.9778 10.4554 10.4554 10.8381 10.8381 10.8788 10.8788 11.6261 11.6261 11.7039 11.7039 12.2017 12.2017 13.0296 13.0296 13.9004 13.9004 14.2632 14.2632 14.3482 14.3482 15.0119 15.0119 15.0976 15.0976 15.4417 15.4417 15.6841 15.6841 15.8952 15.8952 16.0981 16.0981 16.2418 16.2419 16.5502 16.5502 16.6009 16.6009 16.9767 16.9768 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.0000 0.1677 ( 9906 PWs) bands (ev): -23.4417 -23.4417 -23.4416 -23.4416 -6.2743 -6.2743 -6.2731 -6.2731 -5.1465 -5.1465 -5.1438 -5.1438 -5.1377 -5.1377 -5.1372 -5.1372 -2.9506 -2.9506 -2.9473 -2.9473 -2.9267 -2.9267 -2.9173 -2.9173 -2.9133 -2.9133 -2.9037 -2.9037 -2.9002 -2.9002 -2.8948 -2.8948 -2.8870 -2.8870 -2.8853 -2.8853 -2.8734 -2.8734 -2.8670 -2.8670 -2.1646 -2.1646 -2.1321 -2.1321 -2.1250 -2.1250 -2.1175 -2.1175 -2.0872 -2.0872 -2.0778 -2.0778 -2.0712 -2.0712 -2.0595 -2.0595 -2.0557 -2.0557 -2.0464 -2.0464 -2.0343 -2.0343 -2.0296 -2.0296 -2.0092 -2.0092 -1.9962 -1.9962 -1.9695 -1.9695 -1.9664 -1.9664 -1.9181 -1.9181 -1.9042 -1.9042 3.6269 3.6269 4.3148 4.3148 5.3000 5.3000 5.3405 5.3405 5.5136 5.5136 5.5888 5.5888 6.0398 6.0398 6.1870 6.1870 6.2300 6.2300 6.3044 6.3044 6.3326 6.3326 6.4264 6.4264 6.5820 6.5820 6.6478 6.6478 6.7104 6.7104 6.7881 6.7881 6.9593 6.9593 7.0917 7.0917 7.2524 7.2524 7.3451 7.3451 7.5026 7.5026 7.5613 7.5613 7.6721 7.6721 7.7686 7.7686 7.8711 7.8711 7.9475 7.9475 7.9738 7.9738 8.1461 8.1461 8.3260 8.3260 8.4224 8.4224 8.5311 8.5311 8.6964 8.6964 8.7770 8.7770 8.8370 8.8370 8.9763 8.9763 9.0561 9.0561 9.2791 9.2791 9.3738 9.3738 10.0351 10.0351 10.3205 10.3205 10.5847 10.5847 10.9564 10.9564 11.2991 11.2991 11.3872 11.3872 11.6555 11.6555 12.0556 12.0556 12.3341 12.3341 13.0737 13.0737 14.3305 14.3305 14.6686 14.6686 15.0697 15.0697 15.1654 15.1654 15.5346 15.5346 15.6595 15.6595 15.7895 15.7895 16.2384 16.2384 16.3265 16.3265 16.6291 16.6291 16.9288 16.9288 17.0453 17.0453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8517 0.8517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1956-0.0000 ( 9932 PWs) bands (ev): -23.4417 -23.4417 -23.4416 -23.4416 -6.2742 -6.2742 -6.2734 -6.2734 -5.1460 -5.1460 -5.1439 -5.1439 -5.1381 -5.1381 -5.1379 -5.1379 -2.9497 -2.9497 -2.9464 -2.9464 -2.9287 -2.9287 -2.9190 -2.9190 -2.9106 -2.9106 -2.9041 -2.9041 -2.8965 -2.8965 -2.8930 -2.8930 -2.8860 -2.8860 -2.8840 -2.8840 -2.8754 -2.8754 -2.8684 -2.8684 -2.1636 -2.1636 -2.1486 -2.1486 -2.1267 -2.1267 -2.1134 -2.1134 -2.0884 -2.0884 -2.0763 -2.0763 -2.0662 -2.0662 -2.0609 -2.0609 -2.0456 -2.0456 -2.0418 -2.0418 -2.0351 -2.0351 -2.0191 -2.0191 -2.0138 -2.0138 -1.9973 -1.9973 -1.9700 -1.9700 -1.9625 -1.9625 -1.9259 -1.9259 -1.9145 -1.9145 3.7228 3.7228 4.3773 4.3773 5.1169 5.1169 5.3276 5.3276 5.4289 5.4289 5.5729 5.5729 6.1306 6.1306 6.1611 6.1611 6.2302 6.2302 6.3002 6.3002 6.3393 6.3393 6.4330 6.4330 6.4872 6.4872 6.6928 6.6928 6.7200 6.7200 6.7974 6.7974 7.0080 7.0080 7.1382 7.1382 7.3693 7.3693 7.4465 7.4465 7.4952 7.4952 7.5903 7.5903 7.6564 7.6564 7.7679 7.7679 7.8387 7.8387 7.9694 7.9694 8.0060 8.0060 8.1956 8.1956 8.2484 8.2484 8.3127 8.3127 8.4857 8.4857 8.5029 8.5029 8.6721 8.6721 8.7297 8.7297 8.8907 8.8907 8.9144 8.9144 9.1114 9.1114 9.4288 9.4288 9.8541 9.8541 10.3958 10.3958 10.4886 10.4886 11.0999 11.0999 11.6330 11.6330 11.7799 11.7799 11.9767 11.9767 12.4704 12.4704 13.3840 13.3840 13.7995 13.7995 14.0351 14.0351 14.2715 14.2715 14.3876 14.3876 14.6690 14.6690 14.9046 14.9046 15.4296 15.4296 15.7886 15.7886 15.9328 15.9328 16.2882 16.2882 16.3501 16.3501 16.5412 16.5413 16.7384 16.7385 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1956 0.1677 ( 9918 PWs) bands (ev): -23.4417 -23.4417 -23.4416 -23.4416 -6.2741 -6.2741 -6.2735 -6.2735 -5.1462 -5.1462 -5.1445 -5.1445 -5.1382 -5.1382 -5.1373 -5.1373 -2.9493 -2.9493 -2.9464 -2.9464 -2.9290 -2.9290 -2.9183 -2.9183 -2.9091 -2.9091 -2.9030 -2.9030 -2.8971 -2.8971 -2.8938 -2.8938 -2.8861 -2.8861 -2.8832 -2.8832 -2.8787 -2.8787 -2.8676 -2.8676 -2.1633 -2.1633 -2.1484 -2.1484 -2.1259 -2.1259 -2.1113 -2.1113 -2.0914 -2.0914 -2.0785 -2.0785 -2.0632 -2.0632 -2.0580 -2.0580 -2.0459 -2.0459 -2.0437 -2.0437 -2.0381 -2.0381 -2.0225 -2.0225 -2.0130 -2.0130 -1.9945 -1.9945 -1.9697 -1.9697 -1.9629 -1.9629 -1.9251 -1.9251 -1.9141 -1.9141 3.8528 3.8528 4.2866 4.2866 5.0036 5.0036 5.2360 5.2360 5.4614 5.4614 5.5630 5.5630 6.1288 6.1288 6.1765 6.1765 6.2413 6.2413 6.2970 6.2970 6.3648 6.3648 6.4777 6.4777 6.5377 6.5377 6.6888 6.6888 6.7196 6.7196 6.7988 6.7988 6.9460 6.9460 7.1175 7.1175 7.2858 7.2858 7.4291 7.4291 7.4972 7.4972 7.5658 7.5658 7.6332 7.6332 7.7713 7.7713 7.8333 7.8333 7.9125 7.9125 8.0762 8.0762 8.1397 8.1397 8.2705 8.2705 8.3560 8.3560 8.4659 8.4659 8.5515 8.5515 8.6921 8.6921 8.8043 8.8043 8.9895 8.9895 9.1601 9.1601 9.3246 9.3246 9.6544 9.6544 9.9107 9.9107 10.1335 10.1335 10.3073 10.3073 11.0171 11.0171 11.5166 11.5166 11.6593 11.6593 12.0402 12.0402 12.6041 12.6041 12.7900 12.7900 13.1902 13.1902 13.8552 13.8552 14.3875 14.3875 14.7551 14.7551 14.9131 14.9131 15.0297 15.0297 15.5673 15.5673 15.8537 15.8537 16.1797 16.1797 16.2074 16.2074 16.4716 16.4716 16.6244 16.6244 16.8800 16.8801 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 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-2.8635 -2.8635 -2.1403 -2.1403 -2.1403 -2.1403 -2.1225 -2.1225 -2.1225 -2.1225 -2.0892 -2.0892 -2.0892 -2.0892 -2.0533 -2.0533 -2.0533 -2.0533 -2.0487 -2.0487 -2.0487 -2.0487 -2.0348 -2.0348 -2.0348 -2.0348 -2.0006 -2.0006 -2.0006 -2.0006 -1.9866 -1.9866 -1.9866 -1.9866 -1.9098 -1.9098 -1.9098 -1.9098 4.4674 4.4674 4.4674 4.4674 5.3589 5.3589 5.3589 5.3589 5.5273 5.5273 5.5273 5.5273 5.8584 5.8584 5.8584 5.8584 6.2561 6.2561 6.2561 6.2561 6.3805 6.3805 6.3805 6.3805 6.6776 6.6776 6.6776 6.6776 6.8281 6.8281 6.8281 6.8281 7.0262 7.0262 7.0262 7.0262 7.2845 7.2845 7.2845 7.2845 7.5532 7.5532 7.5532 7.5532 7.6422 7.6422 7.6422 7.6422 7.9596 7.9596 7.9596 7.9596 8.1203 8.1203 8.1203 8.1203 8.2962 8.2962 8.2962 8.2962 8.6034 8.6034 8.6034 8.6034 8.8939 8.8939 8.8939 8.8939 9.0320 9.0320 9.0320 9.0320 9.2511 9.2511 9.2511 9.2511 10.0501 10.0501 10.0501 10.0501 10.1071 10.1071 10.1071 10.1071 11.0372 11.0372 11.0372 11.0372 11.3871 11.3871 11.3871 11.3871 13.0364 13.0364 13.0364 13.0364 14.1866 14.1866 14.1866 14.1866 15.3039 15.3039 15.3039 15.3039 15.5240 15.5240 15.5240 15.5240 16.0692 16.0692 16.0692 16.0692 16.7759 16.7759 16.7759 16.7760 17.1771 17.1771 17.1771 17.2853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1677 ( 9922 PWs) bands (ev): -23.4411 -23.4411 -23.4411 -23.4411 -6.2772 -6.2772 -6.2772 -6.2772 -5.1513 -5.1513 -5.1513 -5.1513 -5.1408 -5.1408 -5.1408 -5.1408 -2.9473 -2.9473 -2.9473 -2.9473 -2.9185 -2.9185 -2.9185 -2.9185 -2.9113 -2.9113 -2.9113 -2.9113 -2.8979 -2.8979 -2.8979 -2.8979 -2.8851 -2.8851 -2.8851 -2.8851 -2.8662 -2.8662 -2.8662 -2.8662 -2.1397 -2.1397 -2.1397 -2.1397 -2.1216 -2.1216 -2.1216 -2.1216 -2.0873 -2.0873 -2.0873 -2.0873 -2.0616 -2.0616 -2.0616 -2.0616 -2.0470 -2.0470 -2.0470 -2.0470 -2.0315 -2.0315 -2.0315 -2.0315 -2.0008 -2.0008 -2.0008 -2.0008 -1.9874 -1.9874 -1.9874 -1.9874 -1.9086 -1.9086 -1.9086 -1.9086 4.5918 4.5918 4.5918 4.5918 5.1108 5.1108 5.1108 5.1108 5.4583 5.4583 5.4583 5.4583 6.0566 6.0566 6.0566 6.0566 6.2612 6.2612 6.2612 6.2612 6.3721 6.3721 6.3721 6.3721 6.6739 6.6739 6.6739 6.6739 6.7511 6.7511 6.7511 6.7511 7.0234 7.0234 7.0234 7.0234 7.3663 7.3663 7.3663 7.3663 7.5514 7.5514 7.5514 7.5514 7.6533 7.6533 7.6533 7.6533 7.9129 7.9129 7.9129 7.9129 8.1030 8.1030 8.1030 8.1030 8.3856 8.3856 8.3856 8.3856 8.6470 8.6470 8.6470 8.6470 8.8262 8.8262 8.8262 8.8262 9.0767 9.0767 9.0767 9.0767 9.3436 9.3436 9.3436 9.3436 9.7277 9.7277 9.7277 9.7277 10.2264 10.2264 10.2264 10.2264 11.2067 11.2067 11.2067 11.2067 11.5716 11.5716 11.5716 11.5716 12.5684 12.5684 12.5684 12.5684 14.5791 14.5791 14.5791 14.5791 14.8780 14.8780 14.8780 14.8780 15.5284 15.5284 15.5284 15.5284 15.9227 15.9227 15.9227 15.9227 16.5911 16.5911 16.5911 16.5911 17.2081 17.2081 17.2081 17.2081 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1956 0.0000 ( 9928 PWs) bands (ev): -23.4411 -23.4411 -23.4411 -23.4411 -6.2773 -6.2773 -6.2772 -6.2772 -5.1509 -5.1509 -5.1508 -5.1508 -5.1416 -5.1416 -5.1415 -5.1415 -2.9486 -2.9486 -2.9456 -2.9456 -2.9223 -2.9223 -2.9206 -2.9206 -2.9076 -2.9076 -2.9026 -2.9026 -2.8954 -2.8954 -2.8945 -2.8945 -2.8860 -2.8860 -2.8836 -2.8836 -2.8744 -2.8744 -2.8666 -2.8666 -2.1438 -2.1438 -2.1381 -2.1381 -2.1321 -2.1321 -2.1245 -2.1245 -2.0826 -2.0826 -2.0794 -2.0794 -2.0642 -2.0642 -2.0554 -2.0554 -2.0496 -2.0496 -2.0487 -2.0487 -2.0321 -2.0321 -2.0219 -2.0219 -2.0037 -2.0037 -1.9937 -1.9937 -1.9903 -1.9903 -1.9810 -1.9810 -1.9198 -1.9198 -1.9149 -1.9149 4.6272 4.6272 4.6404 4.6404 5.0471 5.0471 5.0957 5.0957 5.4394 5.4394 5.4698 5.4698 6.1264 6.1264 6.1697 6.1697 6.2769 6.2769 6.2785 6.2785 6.4016 6.4016 6.4153 6.4153 6.6176 6.6176 6.6693 6.6693 6.6951 6.6951 6.7706 6.7706 7.0284 7.0284 7.1089 7.1089 7.3038 7.3038 7.4657 7.4657 7.5165 7.5165 7.5876 7.5876 7.7286 7.7286 7.7711 7.7711 7.8813 7.8813 7.8993 7.8993 7.9546 7.9546 8.0691 8.0691 8.1048 8.1048 8.3089 8.3089 8.4452 8.4452 8.5326 8.5326 8.6805 8.6805 8.7292 8.7292 8.8858 8.8858 8.8892 8.8892 9.1696 9.1696 9.2973 9.2973 9.6909 9.6909 9.7811 9.7811 10.3759 10.3759 10.4974 10.4974 11.1239 11.1239 11.1708 11.1708 12.4868 12.4868 12.6871 12.6871 13.3120 13.3120 13.4677 13.4677 14.1441 14.1441 14.2022 14.2022 14.5184 14.5184 14.6446 14.6446 15.0998 15.0998 15.2553 15.2553 15.4810 15.4810 15.5473 15.5473 16.1468 16.1468 16.2088 16.2088 16.5621 16.5621 16.5681 16.5682 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1956 0.1677 ( 9940 PWs) bands (ev): -23.4411 -23.4411 -23.4411 -23.4411 -6.2773 -6.2773 -6.2772 -6.2772 -5.1512 -5.1512 -5.1507 -5.1507 -5.1416 -5.1416 -5.1413 -5.1413 -2.9480 -2.9480 -2.9459 -2.9459 -2.9213 -2.9213 -2.9200 -2.9200 -2.9062 -2.9062 -2.9016 -2.9016 -2.8979 -2.8979 -2.8946 -2.8946 -2.8843 -2.8843 -2.8831 -2.8831 -2.8771 -2.8771 -2.8673 -2.8673 -2.1433 -2.1433 -2.1372 -2.1372 -2.1304 -2.1304 -2.1222 -2.1222 -2.0829 -2.0829 -2.0818 -2.0818 -2.0677 -2.0677 -2.0612 -2.0612 -2.0478 -2.0478 -2.0461 -2.0461 -2.0314 -2.0314 -2.0221 -2.0221 -2.0049 -2.0049 -1.9948 -1.9948 -1.9887 -1.9887 -1.9795 -1.9795 -1.9195 -1.9195 -1.9140 -1.9140 4.7254 4.7254 4.7366 4.7366 5.0067 5.0067 5.0379 5.0379 5.3379 5.3379 5.3566 5.3566 6.1362 6.1362 6.2249 6.2249 6.3203 6.3203 6.3422 6.3422 6.4027 6.4027 6.4190 6.4190 6.6191 6.6191 6.6773 6.6773 6.7257 6.7257 6.7860 6.7860 6.8993 6.8993 7.0286 7.0286 7.2316 7.2316 7.4629 7.4629 7.5378 7.5378 7.5791 7.5791 7.6004 7.6004 7.7544 7.7544 7.8399 7.8399 7.9212 7.9212 7.9691 7.9691 8.0726 8.0726 8.1309 8.1309 8.3183 8.3183 8.4520 8.4520 8.5645 8.5645 8.5936 8.5936 8.6554 8.6554 8.9204 8.9204 9.0708 9.0708 9.0949 9.0949 9.3058 9.3058 10.0041 10.0041 10.0988 10.0988 10.8283 10.8283 10.9195 10.9195 11.1740 11.1740 11.2217 11.2217 11.7736 11.7736 11.8786 11.8786 12.7033 12.7033 12.8371 12.8371 14.1461 14.1461 14.1508 14.1508 14.5901 14.5901 14.6533 14.6533 15.5069 15.5069 15.5713 15.5713 15.8646 15.8646 15.9062 15.9062 16.4612 16.4613 16.4803 16.4803 16.6837 16.6837 16.7457 16.7458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0794 ev ! total energy = -1492.46542896 Ry Harris-Foulkes estimate = -1492.46542896 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.86813614 Ry hartree contribution = 276.77957084 Ry xc contribution = -504.93849285 Ry ewald contribution = -1008.43800801 Ry smearing contrib. (-TS) = -0.00036280 Ry convergence has been achieved in 12 iterations Writing output data file SrxInAux3.save init_run : 6.20s CPU 6.70s WALL ( 1 calls) electrons : 257.22s CPU 265.52s WALL ( 1 calls) Called by init_run: wfcinit : 4.94s CPU 5.18s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 225.18s CPU 227.93s WALL ( 13 calls) sum_band : 26.90s CPU 29.76s WALL ( 13 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.21s WALL ( 13 calls) newd : 5.02s CPU 7.86s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.55s WALL ( 432 calls) cegterg : 214.70s CPU 217.31s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.82s CPU 3.81s WALL ( 208 calls) addusdens : 3.77s CPU 6.47s WALL ( 13 calls) Called by *egterg: h_psi : 93.09s CPU 94.15s WALL ( 1079 calls) s_psi : 20.15s CPU 20.11s WALL ( 1079 calls) g_psi : 0.22s CPU 0.24s WALL ( 855 calls) cdiaghg : 75.61s CPU 76.77s WALL ( 1047 calls) cegterg:over : 11.54s CPU 11.53s WALL ( 855 calls) cegterg:upda : 9.24s CPU 9.24s WALL ( 855 calls) cegterg:last : 3.52s CPU 3.55s WALL ( 208 calls) cdiaghg:chol : 5.06s CPU 5.20s WALL ( 1047 calls) cdiaghg:inve : 3.98s CPU 3.94s WALL ( 1047 calls) cdiaghg:para : 7.40s CPU 7.46s WALL ( 2094 calls) Called by h_psi: h_psi:vloc : 60.70s CPU 61.51s WALL ( 1079 calls) h_psi:vnl : 31.82s CPU 32.10s WALL ( 1079 calls) add_vuspsi : 16.90s CPU 17.06s WALL ( 1079 calls) General routines calbec : 20.30s CPU 20.45s WALL ( 1287 calls) fft : 0.62s CPU 0.59s WALL ( 397 calls) ffts : 0.04s CPU 0.03s WALL ( 104 calls) fftw : 62.71s CPU 63.55s WALL ( 529620 calls) interpolate : 0.16s CPU 0.15s WALL ( 104 calls) Parallel routines fft_scatter : 24.79s CPU 25.14s WALL ( 530121 calls) PWSCF : 4m30.98s CPU 4m42.47s WALL This run was terminated on: 20:11: 7 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=