Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:27:13 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 6 2068 973 142 Max 39 24 7 2071 990 151 Sum 2743 1669 467 148971 70631 10495 bravais-lattice index = 14 lattice parameter (alat) = 10.1289 a.u. unit-cell volume = 2068.3483 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 10.128931 celldm(2)= 1.276119 celldm(3)= 1.559701 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 1.276119 0.000000 ) a(3) = ( 0.000000 0.000000 1.559701 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.783626 -0.000000 ) b(3) = ( 0.000000 0.000000 0.641148 ) 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2137161), wk = 0.0333333 k( 3) = ( 0.0000000 0.1959064 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1959064 0.2137161), wk = 0.0333333 k( 5) = ( 0.0000000 -0.3918129 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3918129 0.2137161), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2137161), wk = 0.0666667 k( 9) = ( 0.2000000 0.1959064 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1959064 0.2137161), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3918129 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3918129 0.2137161), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2137161), wk = 0.0666667 k( 15) = ( 0.4000000 0.1959064 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1959064 0.2137161), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3918129 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3918129 0.2137161), wk = 0.0666667 k( 19) = ( 0.0000000 0.1959064 -0.2137161), wk = 0.0333333 k( 20) = ( -0.2000000 0.1959064 -0.2137161), wk = 0.0666667 k( 21) = ( -0.4000000 0.1959064 -0.2137161), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 148971 G-vectors FFT dimensions: ( 54, 72, 81) Smooth grid: 70631 G-vectors FFT dimensions: ( 45, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 262, 76) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2070) G-vector shells 0.01 Mb ( 1054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 262, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.96947, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 11.2 secs total energy = -364.87722866 Ry Harris-Foulkes estimate = -365.60600118 Ry estimated scf accuracy < 1.04190151 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.8 total cpu time spent up to now is 18.8 secs total energy = -365.03315017 Ry Harris-Foulkes estimate = -365.85476178 Ry estimated scf accuracy < 1.94856358 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.5 secs total energy = -365.42140619 Ry Harris-Foulkes estimate = -365.42402327 Ry estimated scf accuracy < 0.01556019 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 10.0 total cpu time spent up to now is 34.7 secs total energy = -365.42602600 Ry Harris-Foulkes estimate = -365.42703312 Ry estimated scf accuracy < 0.00238397 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.72E-06, avg # of iterations = 5.8 total cpu time spent up to now is 41.9 secs total energy = -365.42651107 Ry Harris-Foulkes estimate = -365.42652580 Ry estimated scf accuracy < 0.00007582 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47.5 secs total energy = -365.42652832 Ry Harris-Foulkes estimate = -365.42652787 Ry estimated scf accuracy < 0.00000154 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 54.5 secs total energy = -365.42652933 Ry Harris-Foulkes estimate = -365.42652937 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 60.1 secs total energy = -365.42652938 Ry Harris-Foulkes estimate = -365.42652944 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.3 total cpu time spent up to now is 65.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8809 PWs) bands (ev): -31.8638 -31.8638 -31.8588 -31.8588 -31.8582 -31.8582 -31.8564 -31.8564 -14.6018 -14.6018 -14.5945 -14.5945 -14.5902 -14.5902 -14.5574 -14.5574 -13.4803 -13.4803 -13.4770 -13.4770 -13.4517 -13.4517 -13.4186 -13.4186 -13.4180 -13.4180 -13.4029 -13.4029 -13.3795 -13.3795 -13.3761 -13.3761 -6.8660 -6.8660 -6.6426 -6.6426 -6.5552 -6.5552 -6.4287 -6.4287 1.6314 1.6314 2.0495 2.0495 2.2227 2.2227 2.2637 2.2637 2.2997 2.2997 2.4407 2.4407 2.9466 2.9466 3.1469 3.1469 3.1886 3.1886 3.2778 3.2778 3.5388 3.5388 3.6204 3.6204 4.7875 4.7875 5.8128 5.8128 6.5648 6.5648 7.1024 7.1025 7.1316 7.1316 7.2559 7.2560 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 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 0.2137 ( 8832 PWs) bands (ev): -31.8626 -31.8626 -31.8602 -31.8602 -31.8576 -31.8576 -31.8567 -31.8567 -14.6011 -14.6011 -14.5965 -14.5965 -14.5809 -14.5809 -14.5648 -14.5648 -13.4777 -13.4777 -13.4654 -13.4654 -13.4526 -13.4526 -13.4273 -13.4273 -13.4154 -13.4154 -13.4096 -13.4096 -13.3797 -13.3797 -13.3775 -13.3775 -6.8122 -6.8122 -6.7007 -6.7007 -6.5241 -6.5241 -6.4608 -6.4608 1.8625 1.8625 2.1749 2.1749 2.2144 2.2144 2.3015 2.3015 2.3933 2.3933 2.4900 2.4900 2.7995 2.7995 2.9963 2.9963 3.1018 3.1018 3.1527 3.1527 3.2964 3.2964 3.3491 3.3491 5.4290 5.4290 6.1479 6.1479 6.5005 6.5005 6.7661 6.7662 6.8129 6.8129 6.9209 6.9209 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 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 0.1959-0.0000 ( 8824 PWs) bands (ev): -31.8630 -31.8630 -31.8591 -31.8591 -31.8584 -31.8584 -31.8567 -31.8567 -14.6014 -14.6014 -14.5933 -14.5933 -14.5874 -14.5874 -14.5625 -14.5625 -13.4813 -13.4813 -13.4766 -13.4766 -13.4469 -13.4469 -13.4189 -13.4189 -13.4142 -13.4142 -13.4021 -13.4021 -13.3868 -13.3868 -13.3800 -13.3800 -6.8253 -6.8253 -6.6675 -6.6675 -6.5306 -6.5306 -6.4413 -6.4413 1.6333 1.6333 2.0117 2.0117 2.1510 2.1510 2.2940 2.2940 2.4368 2.4368 2.4652 2.4652 2.8044 2.8044 2.9191 2.9191 3.0679 3.0679 3.0847 3.0847 3.5224 3.5224 3.6126 3.6126 5.4667 5.4667 5.9974 5.9974 6.7398 6.7398 6.8443 6.8443 6.8688 6.8688 7.2837 7.2837 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 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 0.1959 0.2137 ( 8857 PWs) bands (ev): -31.8620 -31.8620 -31.8598 -31.8598 -31.8582 -31.8582 -31.8571 -31.8571 -14.5990 -14.5990 -14.5929 -14.5929 -14.5831 -14.5831 -14.5691 -14.5691 -13.4755 -13.4755 -13.4637 -13.4637 -13.4531 -13.4531 -13.4310 -13.4310 -13.4121 -13.4121 -13.4051 -13.4051 -13.3860 -13.3860 -13.3815 -13.3815 -6.7790 -6.7790 -6.6940 -6.6940 -6.5239 -6.5239 -6.4729 -6.4729 1.8370 1.8370 2.0858 2.0858 2.3230 2.3230 2.3505 2.3505 2.4044 2.4044 2.4517 2.4517 2.7225 2.7225 2.9459 2.9459 2.9745 2.9745 3.0344 3.0344 3.2326 3.2326 3.2537 3.2537 5.8595 5.8595 6.2171 6.2171 6.6911 6.6911 6.7270 6.7270 6.9887 6.9888 7.0362 7.0364 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 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 = 0.0000-0.3918 0.0000 ( 8838 PWs) bands (ev): -31.8611 -31.8611 -31.8611 -31.8611 -31.8575 -31.8575 -31.8575 -31.8575 -14.5979 -14.5979 -14.5979 -14.5979 -14.5748 -14.5748 -14.5748 -14.5748 -13.4796 -13.4796 -13.4796 -13.4796 -13.4322 -13.4322 -13.4322 -13.4322 -13.4024 -13.4024 -13.4024 -13.4024 -13.3906 -13.3906 -13.3906 -13.3906 -6.7383 -6.7383 -6.7382 -6.7382 -6.4803 -6.4803 -6.4801 -6.4801 1.8076 1.8076 1.8076 1.8076 2.2255 2.2255 2.2256 2.2256 2.3825 2.3825 2.3826 2.3826 2.8365 2.8365 2.8366 2.8366 2.9501 2.9501 2.9503 2.9503 3.5674 3.5674 3.5675 3.5675 6.2040 6.2040 6.2040 6.2040 6.4785 6.4785 6.4785 6.4785 7.4263 7.4265 7.4266 7.4267 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 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 = 0.0000-0.3918 0.2137 ( 8818 PWs) bands (ev): -31.8604 -31.8604 -31.8604 -31.8604 -31.8582 -31.8582 -31.8582 -31.8582 -14.5934 -14.5934 -14.5934 -14.5934 -14.5790 -14.5790 -14.5790 -14.5790 -13.4691 -13.4691 -13.4691 -13.4691 -13.4430 -13.4430 -13.4430 -13.4430 -13.4022 -13.4022 -13.4022 -13.4022 -13.3910 -13.3910 -13.3910 -13.3910 -6.7166 -6.7166 -6.7165 -6.7165 -6.5045 -6.5045 -6.5043 -6.5043 1.9825 1.9825 1.9826 1.9826 2.2745 2.2745 2.2746 2.2746 2.3933 2.3933 2.3935 2.3935 2.7867 2.7867 2.7868 2.7868 2.9346 2.9346 2.9347 2.9347 3.2151 3.2151 3.2151 3.2151 6.3120 6.3120 6.3120 6.3120 6.6240 6.6240 6.6240 6.6240 7.4975 7.4977 7.4979 7.4982 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 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 ( 8858 PWs) bands (ev): -31.8632 -31.8632 -31.8586 -31.8586 -31.8586 -31.8586 -31.8566 -31.8566 -14.6010 -14.6010 -14.5933 -14.5933 -14.5902 -14.5902 -14.5619 -14.5619 -13.4791 -13.4791 -13.4761 -13.4761 -13.4480 -13.4480 -13.4215 -13.4215 -13.4171 -13.4171 -13.4035 -13.4035 -13.3857 -13.3857 -13.3823 -13.3823 -6.8137 -6.8137 -6.6328 -6.6328 -6.5604 -6.5604 -6.4606 -6.4606 1.7685 1.7685 2.1358 2.1358 2.1496 2.1496 2.2340 2.2340 2.3144 2.3144 2.3682 2.3682 2.6668 2.6668 2.9773 2.9773 3.1440 3.1440 3.1862 3.1862 3.5199 3.5199 3.5680 3.5680 5.5303 5.5303 5.9429 5.9429 6.5183 6.5183 7.0860 7.0860 7.0877 7.0878 7.2494 7.2494 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 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 0.2137 ( 8816 PWs) bands (ev): -31.8621 -31.8621 -31.8598 -31.8598 -31.8581 -31.8581 -31.8570 -31.8570 -14.5997 -14.5997 -14.5943 -14.5943 -14.5833 -14.5833 -14.5687 -14.5687 -13.4753 -13.4753 -13.4623 -13.4623 -13.4529 -13.4529 -13.4304 -13.4304 -13.4163 -13.4163 -13.4080 -13.4080 -13.3872 -13.3872 -13.3820 -13.3820 -6.7700 -6.7700 -6.6797 -6.6797 -6.5357 -6.5357 -6.4857 -6.4857 1.9551 1.9551 2.1298 2.1298 2.2208 2.2208 2.2865 2.2865 2.3299 2.3299 2.5075 2.5075 2.5251 2.5251 2.9906 2.9906 3.0125 3.0125 3.2199 3.2199 3.2551 3.2551 3.3469 3.3469 5.8627 5.8627 6.1365 6.1365 6.3458 6.3458 6.6611 6.6611 7.0467 7.0467 7.1644 7.1644 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 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 0.1959-0.0000 ( 8818 PWs) bands (ev): -31.8626 -31.8626 -31.8594 -31.8594 -31.8582 -31.8582 -31.8568 -31.8568 -14.6005 -14.6005 -14.5941 -14.5941 -14.5866 -14.5866 -14.5662 -14.5662 -13.4803 -13.4803 -13.4757 -13.4757 -13.4467 -13.4467 -13.4239 -13.4239 -13.4133 -13.4133 -13.4034 -13.4034 -13.3883 -13.3883 -13.3837 -13.3837 -6.7787 -6.7787 -6.6505 -6.6505 -6.5400 -6.5400 -6.4692 -6.4692 1.7823 1.7823 1.8726 1.8726 2.1244 2.1244 2.1650 2.1650 2.3321 2.3321 2.3744 2.3744 2.7610 2.7610 2.9433 2.9433 3.0854 3.0854 3.1989 3.1989 3.5207 3.5207 3.5476 3.5476 5.8807 5.8807 6.1606 6.1606 6.6079 6.6079 7.0217 7.0218 7.0471 7.0472 7.0839 7.0839 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 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 0.1959 0.2137 ( 8827 PWs) bands (ev): -31.8616 -31.8616 -31.8596 -31.8596 -31.8585 -31.8585 -31.8573 -31.8573 -14.5979 -14.5979 -14.5918 -14.5918 -14.5849 -14.5849 -14.5723 -14.5723 -13.4741 -13.4741 -13.4634 -13.4634 -13.4529 -13.4529 -13.4349 -13.4349 -13.4121 -13.4121 -13.4045 -13.4045 -13.3898 -13.3898 -13.3848 -13.3848 -6.7413 -6.7413 -6.6726 -6.6726 -6.5340 -6.5340 -6.4938 -6.4938 1.8319 1.8319 1.9911 1.9911 2.1263 2.1263 2.2970 2.2970 2.3588 2.3588 2.5065 2.5065 2.6729 2.6729 2.9486 2.9486 3.0187 3.0187 3.1889 3.1889 3.2169 3.2169 3.2840 3.2840 6.1091 6.1091 6.2877 6.2877 6.4741 6.4741 6.7078 6.7079 7.0794 7.0795 7.2332 7.2334 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 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 = 0.2000-0.3918 0.0000 ( 8806 PWs) bands (ev): -31.8610 -31.8610 -31.8610 -31.8610 -31.8575 -31.8575 -31.8575 -31.8575 -14.5980 -14.5980 -14.5975 -14.5975 -14.5767 -14.5767 -14.5762 -14.5762 -13.4816 -13.4816 -13.4753 -13.4753 -13.4401 -13.4401 -13.4346 -13.4346 -13.4069 -13.4069 -13.3995 -13.3995 -13.3930 -13.3930 -13.3865 -13.3865 -6.7063 -6.7063 -6.7055 -6.7055 -6.4990 -6.4990 -6.4984 -6.4984 1.8433 1.8433 1.8475 1.8475 1.9360 1.9360 1.9413 1.9413 2.3647 2.3647 2.3739 2.3739 2.9588 2.9588 2.9686 2.9686 3.0499 3.0499 3.0613 3.0613 3.5189 3.5189 3.5304 3.5304 6.4826 6.4826 6.4902 6.4902 6.5461 6.5461 6.5499 6.5499 7.1613 7.1613 7.1643 7.1643 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 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 = 0.2000-0.3918 0.2137 ( 8848 PWs) bands (ev): -31.8603 -31.8603 -31.8603 -31.8603 -31.8582 -31.8582 -31.8582 -31.8582 -14.5935 -14.5935 -14.5931 -14.5931 -14.5809 -14.5809 -14.5804 -14.5804 -13.4718 -13.4718 -13.4663 -13.4663 -13.4485 -13.4485 -13.4434 -13.4434 -13.4051 -13.4051 -13.4006 -13.4006 -13.3934 -13.3934 -13.3894 -13.3894 -6.6893 -6.6893 -6.6888 -6.6888 -6.5174 -6.5174 -6.5170 -6.5170 1.8261 1.8261 1.8286 1.8286 2.1048 2.1048 2.1112 2.1112 2.4509 2.4509 2.4633 2.4633 2.9004 2.9004 2.9144 2.9144 3.0240 3.0240 3.0328 3.0328 3.2224 3.2224 3.2357 3.2357 6.5069 6.5069 6.5090 6.5090 6.5512 6.5512 6.5557 6.5557 7.4164 7.4165 7.4187 7.4187 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 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 ( 8826 PWs) bands (ev): -31.8617 -31.8617 -31.8600 -31.8600 -31.8579 -31.8579 -31.8571 -31.8571 -14.5987 -14.5987 -14.5954 -14.5954 -14.5838 -14.5838 -14.5727 -14.5727 -13.4766 -13.4766 -13.4752 -13.4752 -13.4382 -13.4382 -13.4275 -13.4275 -13.4151 -13.4151 -13.4046 -13.4046 -13.3990 -13.3990 -13.3918 -13.3918 -6.6976 -6.6976 -6.5997 -6.5997 -6.5970 -6.5970 -6.5318 -6.5318 1.8571 1.8571 1.9939 1.9939 2.0295 2.0295 2.1526 2.1526 2.3994 2.3994 2.4361 2.4361 2.7368 2.7368 2.9763 2.9763 3.0031 3.0031 3.0241 3.0241 3.3838 3.3838 3.4434 3.4434 6.1162 6.1162 6.3136 6.3136 6.7355 6.7356 6.9472 6.9472 7.1838 7.1839 7.3096 7.3097 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 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 0.2137 ( 8804 PWs) bands (ev): -31.8608 -31.8608 -31.8592 -31.8592 -31.8589 -31.8589 -31.8578 -31.8578 -14.5954 -14.5954 -14.5893 -14.5893 -14.5875 -14.5875 -14.5780 -14.5780 -13.4691 -13.4691 -13.4626 -13.4626 -13.4471 -13.4471 -13.4378 -13.4378 -13.4147 -13.4147 -13.4041 -13.4041 -13.4012 -13.4012 -13.3922 -13.3922 -6.6731 -6.6731 -6.6229 -6.6229 -6.5828 -6.5828 -6.5488 -6.5488 1.9630 1.9630 2.0888 2.0888 2.1014 2.1014 2.1907 2.1907 2.4264 2.4264 2.5411 2.5411 2.6195 2.6195 2.8845 2.8845 2.9665 2.9665 3.0329 3.0329 3.1729 3.1729 3.2159 3.2159 6.2106 6.2106 6.4770 6.4770 6.4936 6.4936 6.9291 6.9291 7.1277 7.1277 7.3063 7.3063 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 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 0.1959-0.0000 ( 8828 PWs) bands (ev): -31.8614 -31.8614 -31.8602 -31.8602 -31.8578 -31.8578 -31.8572 -31.8572 -14.5984 -14.5984 -14.5960 -14.5960 -14.5828 -14.5828 -14.5749 -14.5749 -13.4789 -13.4789 -13.4742 -13.4742 -13.4438 -13.4438 -13.4344 -13.4344 -13.4113 -13.4113 -13.4058 -13.4058 -13.3928 -13.3928 -13.3879 -13.3879 -6.6772 -6.6772 -6.6155 -6.6155 -6.5703 -6.5703 -6.5318 -6.5318 1.6017 1.6017 1.6866 1.6866 2.1445 2.1445 2.2216 2.2216 2.2696 2.2696 2.4168 2.4168 2.9340 2.9340 2.9652 2.9652 3.0688 3.0688 3.1221 3.1221 3.4318 3.4318 3.5182 3.5182 6.1489 6.1490 6.1649 6.1649 6.9642 6.9643 6.9938 6.9939 7.1045 7.1045 7.2718 7.2718 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 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 0.1959 0.2137 ( 8844 PWs) bands (ev): -31.8606 -31.8606 -31.8595 -31.8595 -31.8587 -31.8587 -31.8579 -31.8579 -14.5947 -14.5947 -14.5906 -14.5906 -14.5864 -14.5864 -14.5798 -14.5798 -13.4711 -13.4711 -13.4645 -13.4645 -13.4502 -13.4502 -13.4431 -13.4431 -13.4101 -13.4101 -13.4040 -13.4040 -13.3971 -13.3971 -13.3900 -13.3900 -6.6560 -6.6560 -6.6189 -6.6189 -6.5736 -6.5736 -6.5480 -6.5480 1.7279 1.7279 1.8120 1.8120 2.0634 2.0634 2.1062 2.1062 2.4217 2.4217 2.5619 2.5619 2.8248 2.8248 2.9127 2.9127 3.0547 3.0547 3.1331 3.1331 3.2131 3.2131 3.3000 3.3000 6.2258 6.2258 6.3065 6.3065 6.6737 6.6737 6.8021 6.8021 7.2762 7.2763 7.5957 7.5959 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 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 = 0.4000-0.3918-0.0000 ( 8858 PWs) bands (ev): -31.8608 -31.8608 -31.8608 -31.8608 -31.8575 -31.8575 -31.8575 -31.8575 -14.5975 -14.5975 -14.5971 -14.5971 -14.5796 -14.5796 -14.5792 -14.5792 -13.4795 -13.4795 -13.4752 -13.4752 -13.4459 -13.4459 -13.4425 -13.4425 -13.4088 -13.4088 -13.4052 -13.4052 -13.3880 -13.3880 -13.3854 -13.3854 -6.6398 -6.6398 -6.6389 -6.6389 -6.5427 -6.5427 -6.5420 -6.5420 1.4652 1.4652 1.4665 1.4665 2.1719 2.1719 2.1790 2.1790 2.3233 2.3233 2.3318 2.3318 3.0110 3.0110 3.0156 3.0156 3.1317 3.1317 3.1365 3.1365 3.5133 3.5133 3.5189 3.5189 6.4477 6.4477 6.4500 6.4500 6.7757 6.7757 6.7763 6.7763 7.2490 7.2491 7.2499 7.2499 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 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 = 0.4000-0.3918 0.2137 ( 8868 PWs) bands (ev): -31.8600 -31.8600 -31.8600 -31.8600 -31.8583 -31.8583 -31.8583 -31.8583 -14.5931 -14.5931 -14.5927 -14.5927 -14.5837 -14.5837 -14.5833 -14.5833 -13.4716 -13.4716 -13.4681 -13.4681 -13.4516 -13.4516 -13.4485 -13.4485 -13.4063 -13.4063 -13.4036 -13.4036 -13.3920 -13.3920 -13.3898 -13.3898 -6.6275 -6.6275 -6.6269 -6.6269 -6.5557 -6.5557 -6.5551 -6.5551 1.6065 1.6065 1.6082 1.6082 1.9812 1.9812 1.9844 1.9844 2.5307 2.5307 2.5351 2.5351 2.9641 2.9641 2.9676 2.9676 3.1292 3.1292 3.1372 3.1372 3.2766 3.2766 3.2845 3.2845 6.4964 6.4964 6.4978 6.4978 6.6352 6.6352 6.6355 6.6355 7.5280 7.5280 7.5308 7.5308 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 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 0.1959-0.2137 ( 8857 PWs) bands (ev): -31.8620 -31.8620 -31.8598 -31.8598 -31.8582 -31.8582 -31.8571 -31.8571 -14.5990 -14.5990 -14.5929 -14.5929 -14.5831 -14.5831 -14.5691 -14.5691 -13.4755 -13.4755 -13.4637 -13.4637 -13.4531 -13.4531 -13.4310 -13.4310 -13.4121 -13.4121 -13.4051 -13.4051 -13.3860 -13.3860 -13.3815 -13.3815 -6.7790 -6.7790 -6.6940 -6.6940 -6.5239 -6.5239 -6.4730 -6.4730 1.8369 1.8369 2.0859 2.0859 2.3230 2.3230 2.3505 2.3505 2.4044 2.4044 2.4516 2.4516 2.7225 2.7225 2.9459 2.9459 2.9745 2.9745 3.0344 3.0344 3.2327 3.2327 3.2537 3.2537 5.8595 5.8595 6.2171 6.2171 6.6911 6.6911 6.7270 6.7270 6.9886 6.9887 7.0362 7.0363 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 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 0.1959-0.2137 ( 8827 PWs) bands (ev): -31.8616 -31.8616 -31.8596 -31.8596 -31.8585 -31.8585 -31.8573 -31.8573 -14.5979 -14.5979 -14.5918 -14.5918 -14.5848 -14.5848 -14.5723 -14.5723 -13.4741 -13.4741 -13.4634 -13.4634 -13.4529 -13.4529 -13.4349 -13.4349 -13.4121 -13.4121 -13.4045 -13.4045 -13.3898 -13.3898 -13.3848 -13.3848 -6.7413 -6.7413 -6.6726 -6.6726 -6.5340 -6.5340 -6.4938 -6.4938 1.8318 1.8318 1.9911 1.9911 2.1263 2.1263 2.2969 2.2969 2.3588 2.3588 2.5065 2.5065 2.6729 2.6729 2.9486 2.9486 3.0187 3.0187 3.1889 3.1889 3.2168 3.2168 3.2841 3.2841 6.1091 6.1091 6.2877 6.2877 6.4741 6.4741 6.7078 6.7078 7.0794 7.0795 7.2331 7.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1959-0.2137 ( 8844 PWs) bands (ev): -31.8606 -31.8606 -31.8595 -31.8595 -31.8587 -31.8587 -31.8579 -31.8579 -14.5947 -14.5947 -14.5906 -14.5906 -14.5864 -14.5864 -14.5798 -14.5798 -13.4711 -13.4711 -13.4645 -13.4645 -13.4502 -13.4502 -13.4431 -13.4431 -13.4101 -13.4101 -13.4041 -13.4041 -13.3971 -13.3971 -13.3900 -13.3900 -6.6560 -6.6560 -6.6189 -6.6189 -6.5736 -6.5736 -6.5480 -6.5480 1.7279 1.7279 1.8120 1.8120 2.0634 2.0634 2.1061 2.1061 2.4217 2.4217 2.5619 2.5619 2.8248 2.8248 2.9127 2.9127 3.0547 3.0547 3.1331 3.1331 3.2131 3.2131 3.3000 3.3000 6.2258 6.2258 6.3064 6.3065 6.6737 6.6737 6.8021 6.8021 7.2762 7.2762 7.5955 7.5955 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 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 3.9187 ev ! total energy = -365.42652941 Ry Harris-Foulkes estimate = -365.42652942 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.77640392 Ry hartree contribution = 63.25405402 Ry xc contribution = -93.23469035 Ry ewald contribution = -238.66948917 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrS.save init_run : 2.43s CPU 2.54s WALL ( 1 calls) electrons : 59.62s CPU 60.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.84s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.20s CPU 51.93s WALL ( 9 calls) sum_band : 7.24s CPU 7.33s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.14s CPU 1.17s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 399 calls) cegterg : 49.24s CPU 49.93s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.68s WALL ( 189 calls) addusdens : 0.53s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 27.25s CPU 28.00s WALL ( 1081 calls) s_psi : 3.33s CPU 3.23s WALL ( 1081 calls) g_psi : 0.05s CPU 0.04s WALL ( 871 calls) cdiaghg : 16.12s CPU 15.92s WALL ( 1060 calls) cegterg:over : 1.72s CPU 1.74s WALL ( 871 calls) cegterg:upda : 1.14s CPU 1.24s WALL ( 871 calls) cegterg:last : 0.32s CPU 0.37s WALL ( 189 calls) cdiaghg:chol : 0.70s CPU 0.71s WALL ( 1060 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 1060 calls) cdiaghg:para : 0.84s CPU 0.92s WALL ( 2120 calls) Called by h_psi: h_psi:vloc : 22.20s CPU 22.90s WALL ( 1081 calls) h_psi:vnl : 5.00s CPU 5.04s WALL ( 1081 calls) add_vuspsi : 2.61s CPU 2.70s WALL ( 1081 calls) General routines calbec : 3.16s CPU 3.11s WALL ( 1270 calls) fft : 0.20s CPU 0.17s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 24.75s CPU 25.59s WALL ( 195528 calls) interpolate : 0.07s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 16.28s CPU 17.17s WALL ( 195898 calls) PWSCF : 1m 7.12s CPU 1m10.45s WALL This run was terminated on: 9:28:24 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=