Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:50: 2 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 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 30 22 6 1882 1230 188 Max 31 23 7 1890 1251 195 Sum 1085 813 235 67847 44557 6861 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 1256.8821 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 7.445520 celldm(2)= 1.127411 celldm(3)= 2.701015 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 1.127411 0.000000 ) a(3) = ( 0.000000 0.000000 2.701015 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.886988 -0.000000 ) b(3) = ( 0.000000 0.000000 0.370231 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 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 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5637056 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3505076 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5637056 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3505076 ) 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 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5637056 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3505076 ) 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 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5637056 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3505076 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1234104), wk = 0.0266667 k( 3) = ( 0.0000000 0.1773976 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1773976 0.1234104), wk = 0.0533333 k( 5) = ( 0.0000000 0.3547951 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3547951 0.1234104), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1234104), wk = 0.0533333 k( 9) = ( 0.2000000 0.1773976 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1773976 0.1234104), wk = 0.1066667 k( 11) = ( 0.2000000 0.3547951 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3547951 0.1234104), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1234104), wk = 0.0533333 k( 15) = ( 0.4000000 0.1773976 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1773976 0.1234104), wk = 0.1066667 k( 17) = ( 0.4000000 0.3547951 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3547951 0.1234104), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 67847 G-vectors FFT dimensions: ( 36, 40, 96) Smooth grid: 44557 G-vectors FFT dimensions: ( 32, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 340, 92) NL pseudopotentials 0.71 Mb ( 170, 272) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1885) G-vector shells 0.01 Mb ( 917) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 340, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.98815, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 38.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.4 total cpu time spent up to now is 11.7 secs total energy = -644.37971358 Ry Harris-Foulkes estimate = -644.67926896 Ry estimated scf accuracy < 0.41706378 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 3.4 total cpu time spent up to now is 16.6 secs total energy = -644.47654381 Ry Harris-Foulkes estimate = -644.66344187 Ry estimated scf accuracy < 0.36722551 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -644.55702863 Ry Harris-Foulkes estimate = -644.55784817 Ry estimated scf accuracy < 0.00321117 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 6.8 total cpu time spent up to now is 29.4 secs total energy = -644.55818410 Ry Harris-Foulkes estimate = -644.55870902 Ry estimated scf accuracy < 0.00102189 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.0 total cpu time spent up to now is 33.4 secs total energy = -644.55843311 Ry Harris-Foulkes estimate = -644.55846445 Ry estimated scf accuracy < 0.00007438 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-08, avg # of iterations = 2.5 total cpu time spent up to now is 38.1 secs total energy = -644.55845214 Ry Harris-Foulkes estimate = -644.55845244 Ry estimated scf accuracy < 0.00000167 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 43.4 secs total energy = -644.55845278 Ry Harris-Foulkes estimate = -644.55845279 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -644.55845283 Ry Harris-Foulkes estimate = -644.55845283 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 2.6 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5615 PWs) bands (ev): -6.9302 -6.9302 -6.8857 -6.8857 -6.7568 -6.7568 -6.7502 -6.7502 -6.7414 -6.7414 -6.7380 -6.7380 -6.7326 -6.7326 -6.7197 -6.7197 -6.1097 -6.1097 -6.0838 -6.0838 -5.9402 -5.9402 -5.9309 -5.9309 -5.9184 -5.9184 -5.9030 -5.9030 -5.8989 -5.8989 -5.8761 -5.8761 -5.8715 -5.8715 -5.8618 -5.8618 -5.8291 -5.8291 -5.7857 -5.7857 -5.5669 -5.5669 -5.1843 -5.1843 -4.0883 -4.0883 -3.4160 -3.4160 2.2540 2.2540 3.2490 3.2490 3.3351 3.3351 4.4870 4.4870 4.7601 4.7601 4.8211 4.8211 4.9522 4.9522 5.3299 5.3299 5.3555 5.3555 5.4608 5.4608 5.9862 5.9862 6.3964 6.3964 6.5819 6.5819 7.8068 7.8068 8.7128 8.7128 8.9520 8.9520 11.2065 11.2065 11.6707 11.6707 11.8816 11.8816 12.4212 12.4212 12.4367 12.4367 13.2129 13.2129 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 0.0000 0.0000 0.0000 0.0000 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 0.1234 ( 5605 PWs) bands (ev): -6.9197 -6.9197 -6.8974 -6.8974 -6.7556 -6.7556 -6.7526 -6.7526 -6.7380 -6.7380 -6.7366 -6.7366 -6.7316 -6.7316 -6.7241 -6.7241 -6.1021 -6.1021 -6.0892 -6.0892 -5.9400 -5.9400 -5.9336 -5.9336 -5.9104 -5.9104 -5.9044 -5.9044 -5.8886 -5.8886 -5.8765 -5.8765 -5.8731 -5.8731 -5.8719 -5.8719 -5.8140 -5.8140 -5.7936 -5.7936 -5.5028 -5.5028 -5.3200 -5.3200 -3.8869 -3.8869 -3.5604 -3.5604 2.3864 2.3864 2.7623 2.7623 3.8496 3.8496 4.3499 4.3499 4.5442 4.5442 4.5535 4.5535 5.0233 5.0233 5.2513 5.2513 5.6944 5.6944 5.9829 5.9829 6.1918 6.1918 6.3779 6.3779 6.4786 6.4786 7.5018 7.5018 8.3796 8.3796 8.5670 8.5670 11.5028 11.5028 11.5980 11.5980 12.0076 12.0076 12.3982 12.3982 13.1569 13.1569 13.5312 13.5313 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 0.0000 0.0000 0.0000 0.0000 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 0.1774-0.0000 ( 5619 PWs) bands (ev): -6.9067 -6.9067 -6.8697 -6.8697 -6.7678 -6.7678 -6.7564 -6.7564 -6.7438 -6.7438 -6.7410 -6.7410 -6.7336 -6.7336 -6.7244 -6.7244 -6.1031 -6.1031 -6.0792 -6.0792 -5.9851 -5.9851 -5.9471 -5.9471 -5.9139 -5.9139 -5.9019 -5.9019 -5.8934 -5.8934 -5.8873 -5.8873 -5.8738 -5.8738 -5.8586 -5.8586 -5.8257 -5.8257 -5.7938 -5.7938 -5.3755 -5.3755 -4.9785 -4.9785 -4.1464 -4.1464 -3.5543 -3.5543 1.6563 1.6563 3.0774 3.0774 3.0929 3.0929 3.5406 3.5406 3.9890 3.9890 5.0793 5.0793 5.1468 5.1468 5.6163 5.6163 6.0499 6.0499 6.0748 6.0748 6.3746 6.3746 6.5767 6.5767 7.3071 7.3071 7.6037 7.6037 8.8154 8.8154 9.4205 9.4205 11.1727 11.1727 11.3485 11.3485 11.9267 11.9267 12.0998 12.0998 12.2206 12.2206 12.5653 12.5653 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 0.0000 0.0000 0.0000 0.0000 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 0.1774 0.1234 ( 5592 PWs) bands (ev): -6.8978 -6.8978 -6.8793 -6.8793 -6.7638 -6.7638 -6.7580 -6.7580 -6.7438 -6.7438 -6.7409 -6.7409 -6.7327 -6.7327 -6.7280 -6.7280 -6.0952 -6.0952 -6.0829 -6.0829 -5.9767 -5.9767 -5.9582 -5.9582 -5.9095 -5.9095 -5.9036 -5.9036 -5.8921 -5.8921 -5.8880 -5.8880 -5.8723 -5.8723 -5.8655 -5.8655 -5.8150 -5.8150 -5.7999 -5.7999 -5.3058 -5.3058 -5.1193 -5.1193 -3.9589 -3.9589 -3.6749 -3.6749 1.8434 1.8434 2.3942 2.3942 3.2600 3.2600 3.6213 3.6213 4.4718 4.4718 5.1543 5.1543 5.2315 5.2315 5.4381 5.4381 5.8868 5.8868 6.1845 6.1845 6.2537 6.2537 6.4835 6.4835 7.4914 7.4914 7.7282 7.7282 8.6408 8.6408 8.8296 8.8296 11.3039 11.3039 11.7383 11.7383 11.9014 11.9014 11.9848 11.9848 12.6937 12.6937 12.9360 12.9360 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 0.0000 0.0000 0.0000 0.0000 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 0.3548-0.0000 ( 5553 PWs) bands (ev): -6.8540 -6.8540 -6.8323 -6.8323 -6.8024 -6.8024 -6.7826 -6.7826 -6.7468 -6.7468 -6.7423 -6.7423 -6.7343 -6.7343 -6.7310 -6.7310 -6.0840 -6.0840 -6.0687 -6.0687 -6.0222 -6.0222 -5.9986 -5.9986 -5.9111 -5.9111 -5.9071 -5.9071 -5.8910 -5.8910 -5.8836 -5.8836 -5.8636 -5.8636 -5.8566 -5.8566 -5.8213 -5.8213 -5.8099 -5.8099 -4.9079 -4.9079 -4.4984 -4.4984 -4.4118 -4.4118 -3.9532 -3.9532 1.2496 1.2496 1.7716 1.7716 2.7901 2.7901 3.1177 3.1177 4.2589 4.2589 5.0560 5.0560 5.6477 5.6477 6.0326 6.0326 6.0443 6.0443 6.4219 6.4219 6.6704 6.6704 6.7225 6.7225 7.6597 7.6597 8.4508 8.4508 9.3498 9.3498 9.8094 9.8094 10.7658 10.7658 11.1881 11.1881 11.4086 11.4086 11.8210 11.8210 12.0183 12.0183 12.2832 12.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3548 0.1234 ( 5570 PWs) bands (ev): -6.8481 -6.8481 -6.8371 -6.8371 -6.7979 -6.7979 -6.7878 -6.7878 -6.7450 -6.7450 -6.7421 -6.7421 -6.7354 -6.7354 -6.7332 -6.7332 -6.0735 -6.0735 -6.0632 -6.0632 -6.0250 -6.0250 -6.0111 -6.0111 -5.9075 -5.9075 -5.9043 -5.9043 -5.8939 -5.8939 -5.8886 -5.8886 -5.8618 -5.8618 -5.8586 -5.8586 -5.8173 -5.8173 -5.8118 -5.8118 -4.8517 -4.8517 -4.6922 -4.6922 -4.2061 -4.2061 -4.0222 -4.0222 1.4200 1.4200 1.7362 1.7362 2.5613 2.5613 2.8097 2.8097 4.9044 4.9044 5.4797 5.4797 5.7020 5.7020 5.8484 5.8484 6.0926 6.0926 6.2257 6.2257 6.3667 6.3667 6.4061 6.4061 7.9211 7.9211 8.2527 8.2527 9.4646 9.4646 9.7834 9.7834 10.8240 10.8240 11.2112 11.2112 11.3175 11.3175 11.7738 11.7738 11.9807 11.9807 12.2436 12.2436 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 5597 PWs) bands (ev): -6.9204 -6.9204 -6.8802 -6.8802 -6.7970 -6.7970 -6.7624 -6.7624 -6.7446 -6.7446 -6.7294 -6.7294 -6.7243 -6.7243 -6.7200 -6.7200 -6.1196 -6.1196 -6.0904 -6.0904 -6.0325 -6.0325 -5.9622 -5.9622 -5.9256 -5.9256 -5.9019 -5.9019 -5.8931 -5.8931 -5.8738 -5.8738 -5.8544 -5.8544 -5.8408 -5.8408 -5.8283 -5.8283 -5.8049 -5.8049 -5.2154 -5.2154 -4.8995 -4.8995 -4.0024 -4.0024 -3.4378 -3.4378 1.9545 1.9545 2.8320 2.8320 3.4171 3.4171 3.5469 3.5469 4.0939 4.0939 4.7677 4.7677 5.0924 5.0924 5.3228 5.3228 5.4667 5.4667 5.5973 5.5973 6.2889 6.2889 6.3234 6.3234 6.8585 6.8585 7.8954 7.8954 8.8648 8.8648 9.6087 9.6087 10.9158 10.9158 11.4748 11.4748 12.0572 12.0572 12.5340 12.5340 12.6392 12.6392 12.6881 12.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1234 ( 5583 PWs) bands (ev): -6.9141 -6.9141 -6.8868 -6.8868 -6.7974 -6.7974 -6.7627 -6.7627 -6.7403 -6.7403 -6.7307 -6.7307 -6.7255 -6.7255 -6.7210 -6.7210 -6.1186 -6.1186 -6.0885 -6.0885 -6.0296 -6.0296 -5.9703 -5.9703 -5.9151 -5.9151 -5.9012 -5.9012 -5.8887 -5.8887 -5.8755 -5.8755 -5.8558 -5.8558 -5.8508 -5.8508 -5.8209 -5.8209 -5.8064 -5.8064 -5.1640 -5.1640 -5.0138 -5.0138 -3.8282 -3.8282 -3.5551 -3.5551 2.0795 2.0795 2.4494 2.4494 3.5222 3.5222 3.8033 3.8033 4.0925 4.0925 4.7187 4.7187 4.8900 4.8900 5.1515 5.1515 5.8327 5.8327 5.9645 5.9645 6.1927 6.1927 6.2322 6.2322 6.9183 6.9183 7.5823 7.5823 8.9009 8.9009 9.0808 9.0808 11.1833 11.1833 11.7546 11.7546 12.1771 12.1771 12.4630 12.4630 12.6233 12.6233 12.8531 12.8531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1774-0.0000 ( 5567 PWs) bands (ev): -6.9140 -6.9140 -6.8715 -6.8715 -6.8190 -6.8190 -6.7717 -6.7717 -6.7443 -6.7443 -6.7357 -6.7357 -6.7247 -6.7247 -6.7173 -6.7173 -6.1274 -6.1274 -6.0867 -6.0867 -6.0554 -6.0554 -5.9781 -5.9781 -5.9239 -5.9239 -5.9010 -5.9010 -5.8910 -5.8910 -5.8712 -5.8712 -5.8535 -5.8535 -5.8415 -5.8415 -5.8282 -5.8282 -5.8084 -5.8084 -5.0338 -5.0338 -4.7069 -4.7069 -4.0196 -4.0196 -3.5219 -3.5219 1.7312 1.7312 2.9147 2.9147 3.1149 3.1149 3.4234 3.4234 3.8171 3.8171 4.1207 4.1207 4.5408 4.5408 5.4930 5.4930 5.6946 5.6946 6.0834 6.0834 6.2695 6.2695 6.3561 6.3561 7.5499 7.5499 7.8237 7.8237 9.1354 9.1354 9.4694 9.4694 11.3568 11.3568 11.5132 11.5132 11.5776 11.5776 11.7831 11.7831 12.5158 12.5158 12.6945 12.6945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1774 0.1234 ( 5585 PWs) bands (ev): -6.9096 -6.9096 -6.8760 -6.8760 -6.8171 -6.8171 -6.7746 -6.7746 -6.7413 -6.7413 -6.7362 -6.7362 -6.7244 -6.7244 -6.7198 -6.7198 -6.1241 -6.1241 -6.0847 -6.0847 -6.0558 -6.0558 -5.9862 -5.9862 -5.9156 -5.9156 -5.9021 -5.9021 -5.8880 -5.8880 -5.8748 -5.8748 -5.8533 -5.8533 -5.8469 -5.8469 -5.8226 -5.8226 -5.8095 -5.8095 -4.9791 -4.9791 -4.8248 -4.8248 -3.8591 -3.8591 -3.6211 -3.6211 1.9094 1.9094 2.4126 2.4126 3.1731 3.1731 3.2960 3.2960 4.1961 4.1961 4.2769 4.2769 4.8950 4.8950 5.2423 5.2423 5.4785 5.4785 5.9121 5.9121 6.3530 6.3530 6.4657 6.4657 7.5980 7.5980 7.7736 7.7736 9.0720 9.0720 9.1328 9.1328 11.3449 11.3449 11.4128 11.4128 11.9206 11.9206 12.3167 12.3167 12.5112 12.5112 12.8121 12.8121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3548-0.0000 ( 5575 PWs) bands (ev): -6.8965 -6.8965 -6.8647 -6.8647 -6.8428 -6.8428 -6.8023 -6.8023 -6.7434 -6.7434 -6.7406 -6.7406 -6.7262 -6.7262 -6.7145 -6.7145 -6.1427 -6.1427 -6.0998 -6.0998 -6.0468 -6.0468 -6.0098 -6.0098 -5.9284 -5.9284 -5.8983 -5.8983 -5.8862 -5.8862 -5.8667 -5.8667 -5.8535 -5.8535 -5.8379 -5.8379 -5.8231 -5.8231 -5.8154 -5.8154 -4.6012 -4.6012 -4.2643 -4.2643 -4.1879 -4.1879 -3.8072 -3.8072 1.5259 1.5259 2.0235 2.0235 2.8760 2.8760 3.0675 3.0675 4.2260 4.2260 4.3177 4.3177 4.6513 4.6513 5.2484 5.2484 5.3487 5.3487 5.7704 5.7704 6.2582 6.2582 6.4803 6.4803 7.9716 7.9716 8.0635 8.0635 9.0081 9.0081 9.1116 9.1116 11.1671 11.1671 11.5262 11.5262 11.6695 11.6695 12.3578 12.3578 12.8875 12.8875 13.1462 13.1462 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 0.9914 0.9914 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3548 0.1234 ( 5565 PWs) bands (ev): -6.8940 -6.8940 -6.8628 -6.8628 -6.8433 -6.8433 -6.8064 -6.8064 -6.7426 -6.7426 -6.7406 -6.7406 -6.7240 -6.7240 -6.7180 -6.7180 -6.1326 -6.1326 -6.1076 -6.1076 -6.0461 -6.0461 -6.0161 -6.0161 -5.9195 -5.9195 -5.9044 -5.9044 -5.8816 -5.8816 -5.8718 -5.8718 -5.8490 -5.8490 -5.8407 -5.8407 -5.8221 -5.8221 -5.8161 -5.8161 -4.5555 -4.5555 -4.4224 -4.4224 -4.0186 -4.0186 -3.8646 -3.8646 1.6749 1.6749 1.9559 1.9559 2.7482 2.7482 2.8888 2.8888 4.2981 4.2981 4.4033 4.4033 4.9287 4.9287 5.0006 5.0006 5.4470 5.4470 5.9713 5.9713 6.2055 6.2055 6.4615 6.4615 7.9286 7.9286 8.0189 8.0189 8.7188 8.7188 8.8632 8.8632 11.6994 11.6994 11.9158 11.9158 12.1725 12.1725 12.2988 12.2988 12.7495 12.7495 12.9004 12.9004 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 0.9996 0.9996 0.7818 0.7818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 5547 PWs) bands (ev): -6.8925 -6.8925 -6.8724 -6.8724 -6.8440 -6.8440 -6.8266 -6.8266 -6.7386 -6.7386 -6.7304 -6.7304 -6.7187 -6.7187 -6.7127 -6.7127 -6.1093 -6.1093 -6.0968 -6.0968 -6.0622 -6.0622 -6.0272 -6.0272 -5.9158 -5.9158 -5.9013 -5.9013 -5.8878 -5.8878 -5.8696 -5.8696 -5.8336 -5.8336 -5.8293 -5.8293 -5.8221 -5.8221 -5.8165 -5.8165 -4.4685 -4.4685 -4.3266 -4.3266 -3.9572 -3.9572 -3.7377 -3.7377 1.5074 1.5074 1.9943 1.9943 2.2959 2.2959 2.8549 2.8549 4.3328 4.3328 5.0147 5.0147 5.4184 5.4184 5.5041 5.5041 5.6662 5.6662 5.9538 5.9538 6.0018 6.0018 6.5378 6.5378 7.8157 7.8157 8.0539 8.0539 8.7864 8.7864 8.8396 8.8396 10.7702 10.7702 10.8424 10.8424 11.2437 11.2437 11.7125 11.7125 11.7357 11.7358 11.9609 11.9609 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 0.2140 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1234 ( 5561 PWs) bands (ev): -6.8877 -6.8877 -6.8743 -6.8743 -6.8466 -6.8466 -6.8290 -6.8290 -6.7340 -6.7340 -6.7266 -6.7266 -6.7230 -6.7230 -6.7143 -6.7143 -6.1025 -6.1025 -6.0893 -6.0893 -6.0676 -6.0676 -6.0398 -6.0398 -5.9099 -5.9099 -5.8964 -5.8964 -5.8901 -5.8901 -5.8732 -5.8732 -5.8340 -5.8340 -5.8315 -5.8315 -5.8208 -5.8208 -5.8174 -5.8174 -4.4450 -4.4450 -4.3788 -4.3788 -3.8848 -3.8848 -3.7797 -3.7797 1.6476 1.6476 2.0210 2.0210 2.1668 2.1668 2.5806 2.5806 4.7499 4.7499 5.1905 5.1905 5.3275 5.3275 5.4331 5.4331 5.7793 5.7793 5.9716 5.9716 6.0075 6.0075 6.3225 6.3225 7.6924 7.6924 7.7693 7.7693 8.8291 8.8291 8.8611 8.8611 10.7379 10.7379 10.8073 10.8073 11.6381 11.6381 11.7368 11.7368 12.0974 12.0974 12.2700 12.2700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1774-0.0000 ( 5559 PWs) bands (ev): -6.9103 -6.9103 -6.8850 -6.8850 -6.8717 -6.8717 -6.8412 -6.8412 -6.7378 -6.7378 -6.7344 -6.7344 -6.7182 -6.7182 -6.7125 -6.7125 -6.1196 -6.1196 -6.0998 -6.0998 -6.0767 -6.0767 -6.0410 -6.0410 -5.9122 -5.9122 -5.9044 -5.9044 -5.8918 -5.8918 -5.8700 -5.8700 -5.8351 -5.8351 -5.8314 -5.8314 -5.8119 -5.8119 -5.8091 -5.8091 -4.3160 -4.3160 -4.1653 -4.1653 -3.8816 -3.8816 -3.6859 -3.6859 1.6898 1.6898 2.1522 2.1522 2.3914 2.3914 2.7659 2.7659 4.1078 4.1078 4.3936 4.3936 4.6791 4.6791 5.0920 5.0920 5.3499 5.3499 5.6336 5.6336 6.1917 6.1917 6.4240 6.4240 7.3231 7.3231 8.1035 8.1035 8.3681 8.3681 8.8100 8.8100 10.8121 10.8121 10.9215 10.9215 11.3998 11.3998 11.9102 11.9102 12.9818 12.9818 13.0721 13.0721 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1774 0.1234 ( 5557 PWs) bands (ev): -6.9056 -6.9056 -6.8860 -6.8860 -6.8702 -6.8702 -6.8471 -6.8471 -6.7353 -6.7353 -6.7325 -6.7325 -6.7198 -6.7198 -6.7147 -6.7147 -6.1125 -6.1125 -6.0992 -6.0992 -6.0750 -6.0750 -6.0529 -6.0529 -5.9081 -5.9081 -5.9019 -5.9019 -5.8922 -5.8922 -5.8771 -5.8771 -5.8309 -5.8309 -5.8253 -5.8253 -5.8165 -5.8165 -5.8115 -5.8115 -4.2900 -4.2900 -4.2198 -4.2198 -3.8154 -3.8154 -3.7225 -3.7225 1.8271 1.8271 2.1476 2.1476 2.2942 2.2942 2.5669 2.5669 4.2163 4.2163 4.3764 4.3764 5.0107 5.0107 5.0870 5.0870 5.2625 5.2625 5.7991 5.7991 5.9401 5.9401 6.3293 6.3293 7.4708 7.4708 7.9650 7.9650 8.2795 8.2795 8.5748 8.5748 11.2909 11.2909 11.3887 11.3887 11.5009 11.5009 11.9002 11.9002 12.8344 12.8344 13.0366 13.0366 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3548-0.0000 ( 5569 PWs) bands (ev): -6.9361 -6.9361 -6.9252 -6.9252 -6.8897 -6.8897 -6.8749 -6.8749 -6.7394 -6.7394 -6.7371 -6.7371 -6.7188 -6.7188 -6.7108 -6.7108 -6.1287 -6.1287 -6.1158 -6.1158 -6.0815 -6.0815 -6.0633 -6.0633 -5.9144 -5.9144 -5.9100 -5.9100 -5.8875 -5.8875 -5.8729 -5.8729 -5.8343 -5.8343 -5.8301 -5.8301 -5.7999 -5.7999 -5.7970 -5.7970 -3.9997 -3.9997 -3.8465 -3.8465 -3.8179 -3.8179 -3.6590 -3.6590 2.0612 2.0612 2.3286 2.3286 2.5335 2.5335 2.5470 2.5470 3.4515 3.4515 3.9969 3.9969 4.4834 4.4834 4.5082 4.5082 5.0769 5.0769 5.1855 5.1855 5.4300 5.4300 5.9959 5.9959 7.0540 7.0540 7.4930 7.4930 7.9787 7.9787 8.1120 8.1120 11.3178 11.3178 12.3322 12.3322 12.4391 12.4391 12.8173 12.8173 13.6472 13.6472 13.8359 13.8360 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 0.9857 0.9857 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3548 0.1234 ( 5547 PWs) bands (ev): -6.9303 -6.9303 -6.9194 -6.9194 -6.8941 -6.8941 -6.8821 -6.8821 -6.7381 -6.7381 -6.7368 -6.7368 -6.7183 -6.7183 -6.7141 -6.7141 -6.1244 -6.1244 -6.1179 -6.1179 -6.0779 -6.0779 -6.0687 -6.0687 -5.9119 -5.9119 -5.9097 -5.9097 -5.8896 -5.8896 -5.8819 -5.8819 -5.8237 -5.8237 -5.8203 -5.8203 -5.8053 -5.8053 -5.8033 -5.8033 -3.9768 -3.9768 -3.9155 -3.9155 -3.7472 -3.7472 -3.6830 -3.6830 2.1066 2.1066 2.2239 2.2239 2.5261 2.5261 2.5515 2.5515 3.6616 3.6616 4.1054 4.1054 4.2390 4.2390 4.6698 4.6698 4.8823 4.8823 5.1728 5.1728 5.3826 5.3826 5.8092 5.8092 7.2936 7.2936 7.7802 7.7802 7.8709 7.8709 8.0297 8.0297 11.7839 11.7839 12.2496 12.2496 12.4020 12.4020 12.8324 12.8324 13.2336 13.2336 13.4193 13.4194 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 0.6173 0.6173 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 8.0362 ev ! total energy = -644.55845284 Ry Harris-Foulkes estimate = -644.55845284 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -176.13230641 Ry hartree contribution = 142.89775509 Ry xc contribution = -205.16215888 Ry ewald contribution = -406.16139386 Ry smearing contrib. (-TS) = -0.00034878 Ry convergence has been achieved in 9 iterations Writing output data file InS.save init_run : 1.50s CPU 1.58s WALL ( 1 calls) electrons : 48.85s CPU 49.55s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.29s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.57s CPU 42.18s WALL ( 10 calls) sum_band : 6.17s CPU 6.22s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 1.12s CPU 1.15s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.15s WALL ( 378 calls) cegterg : 39.24s CPU 39.75s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.65s WALL ( 180 calls) addusdens : 0.53s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 21.10s CPU 21.53s WALL ( 741 calls) s_psi : 4.02s CPU 4.02s WALL ( 741 calls) g_psi : 0.07s CPU 0.06s WALL ( 543 calls) cdiaghg : 10.35s CPU 10.49s WALL ( 705 calls) cegterg:over : 1.81s CPU 1.79s WALL ( 543 calls) cegterg:upda : 1.33s CPU 1.30s WALL ( 543 calls) cegterg:last : 0.51s CPU 0.49s WALL ( 180 calls) cdiaghg:chol : 0.66s CPU 0.64s WALL ( 705 calls) cdiaghg:inve : 0.40s CPU 0.46s WALL ( 705 calls) cdiaghg:para : 0.83s CPU 0.81s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 15.26s CPU 15.54s WALL ( 741 calls) h_psi:vnl : 5.76s CPU 5.91s WALL ( 741 calls) add_vuspsi : 3.22s CPU 3.24s WALL ( 741 calls) General routines calbec : 3.49s CPU 3.64s WALL ( 921 calls) fft : 0.08s CPU 0.07s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 16.91s CPU 17.16s WALL ( 217264 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 6.66s CPU 6.85s WALL ( 217648 calls) PWSCF : 53.65s CPU 55.62s WALL This run was terminated on: 19:50:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=