Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:35 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 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 46 25 7 2410 965 155 Max 47 26 8 2419 996 162 Sum 1675 923 271 86881 35327 5659 bravais-lattice index = 14 lattice parameter (alat) = 8.3734 a.u. unit-cell volume = 894.9526 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 8.373376 celldm(2)= 0.936132 celldm(3)= 1.729674 celldm(4)= 0.337154 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 0.936132 0.000000 ) a(3) = ( 0.000000 0.583167 1.628401 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.068226 -0.382555 ) b(3) = ( 0.000000 0.000000 0.614099 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2915833 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8142004 ) 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 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2915833 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8142004 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.2046998), wk = 0.0222222 k( 3) = ( 0.0000000 0.1780376 -0.0637592), wk = 0.0222222 k( 4) = ( 0.0000000 0.1780376 0.1409406), wk = 0.0222222 k( 5) = ( 0.0000000 0.1780376 -0.2684590), wk = 0.0222222 k( 6) = ( 0.0000000 0.3560752 -0.1275185), wk = 0.0222222 k( 7) = ( 0.0000000 0.3560752 0.0771814), wk = 0.0222222 k( 8) = ( 0.0000000 0.3560752 -0.3322183), wk = 0.0222222 k( 9) = ( 0.0000000 -0.5341128 0.1912777), wk = 0.0111111 k( 10) = ( 0.0000000 -0.5341128 0.3959775), wk = 0.0222222 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 12) = ( 0.2000000 -0.0000000 0.2046998), wk = 0.0444444 k( 13) = ( 0.2000000 0.1780376 -0.0637592), wk = 0.0444444 k( 14) = ( 0.2000000 0.1780376 0.1409406), wk = 0.0444444 k( 15) = ( 0.2000000 0.1780376 -0.2684590), wk = 0.0444444 k( 16) = ( 0.2000000 0.3560752 -0.1275185), wk = 0.0444444 k( 17) = ( 0.2000000 0.3560752 0.0771814), wk = 0.0444444 k( 18) = ( 0.2000000 0.3560752 -0.3322183), wk = 0.0444444 k( 19) = ( 0.2000000 -0.5341128 0.1912777), wk = 0.0222222 k( 20) = ( 0.2000000 -0.5341128 0.3959775), wk = 0.0444444 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0222222 k( 22) = ( 0.4000000 -0.0000000 0.2046998), wk = 0.0444444 k( 23) = ( 0.4000000 0.1780376 -0.0637592), wk = 0.0444444 k( 24) = ( 0.4000000 0.1780376 0.1409406), wk = 0.0444444 k( 25) = ( 0.4000000 0.1780376 -0.2684590), wk = 0.0444444 k( 26) = ( 0.4000000 0.3560752 -0.1275185), wk = 0.0444444 k( 27) = ( 0.4000000 0.3560752 0.0771814), wk = 0.0444444 k( 28) = ( 0.4000000 0.3560752 -0.3322183), wk = 0.0444444 k( 29) = ( 0.4000000 -0.5341128 0.1912777), wk = 0.0222222 k( 30) = ( 0.4000000 -0.5341128 0.3959775), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0222222 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0222222 k( 12) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0444444 k( 14) = ( 0.2000000 0.1666667 0.3333333), wk = 0.0444444 k( 15) = ( 0.2000000 0.1666667 -0.3333333), wk = 0.0444444 k( 16) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 18) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0222222 k( 22) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0444444 k( 24) = ( 0.4000000 0.1666667 0.3333333), wk = 0.0444444 k( 25) = ( 0.4000000 0.1666667 -0.3333333), wk = 0.0444444 k( 26) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 27) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 28) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 29) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0222222 k( 30) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0444444 Dense grid: 86881 G-vectors FFT dimensions: ( 48, 45, 90) Smooth grid: 35327 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 274, 52) NL pseudopotentials 0.40 Mb ( 137, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2411) G-vector shells 0.02 Mb ( 2320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 274, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 192, 2, 52) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 43.99984, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.4 secs total energy = -163.80463352 Ry Harris-Foulkes estimate = -164.59776943 Ry estimated scf accuracy < 1.07594672 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.5 secs total energy = -163.75641701 Ry Harris-Foulkes estimate = -165.09007462 Ry estimated scf accuracy < 3.49194169 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 2.4 total cpu time spent up to now is 14.1 secs total energy = -164.33795748 Ry Harris-Foulkes estimate = -164.34939079 Ry estimated scf accuracy < 0.03405785 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 2.7 total cpu time spent up to now is 17.5 secs total energy = -164.34493225 Ry Harris-Foulkes estimate = -164.34535535 Ry estimated scf accuracy < 0.00146635 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.4 total cpu time spent up to now is 21.6 secs total energy = -164.34530669 Ry Harris-Foulkes estimate = -164.34539123 Ry estimated scf accuracy < 0.00016718 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 2.5 total cpu time spent up to now is 25.0 secs total energy = -164.34533151 Ry Harris-Foulkes estimate = -164.34533864 Ry estimated scf accuracy < 0.00001573 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-08, avg # of iterations = 2.6 total cpu time spent up to now is 28.4 secs total energy = -164.34533531 Ry Harris-Foulkes estimate = -164.34533549 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32.1 secs total energy = -164.34533548 Ry Harris-Foulkes estimate = -164.34533548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 36.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4431 PWs) bands (ev): -19.3325 -19.3325 -19.2707 -19.2707 -11.9092 -11.9092 -11.7379 -11.7379 -7.0617 -7.0617 -7.0587 -7.0587 -7.0280 -7.0280 -6.6086 -6.6086 -3.1422 -3.1422 -2.9783 -2.9783 -2.9256 -2.9256 -2.2077 -2.2077 -1.8183 -1.8183 -1.6529 -1.6529 -0.3049 -0.3049 0.1594 0.1594 2.0178 2.0178 2.0639 2.0639 4.9096 4.9096 4.9258 4.9258 4.9340 4.9340 5.5019 5.5019 5.5568 5.5568 5.9090 5.9090 6.3389 6.3389 6.3509 6.3509 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 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 0.2047 ( 4399 PWs) bands (ev): -19.3172 -19.3172 -19.2863 -19.2863 -11.8669 -11.8669 -11.7812 -11.7812 -7.1973 -7.1973 -7.1494 -7.1494 -6.7697 -6.7697 -6.6079 -6.6079 -3.1593 -3.1593 -3.1043 -3.1043 -2.6879 -2.6879 -2.3368 -2.3368 -1.8377 -1.8377 -1.7675 -1.7675 -0.1065 -0.1065 0.1202 0.1202 2.0465 2.0465 2.0696 2.0696 4.7467 4.7467 4.7956 4.7956 5.1963 5.1963 5.4022 5.4022 5.5853 5.5853 5.8391 5.8391 6.1460 6.1460 6.4774 6.4774 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 0.9727 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1780-0.0638 ( 4399 PWs) bands (ev): -19.3205 -19.3205 -19.2693 -19.2693 -11.8767 -11.8767 -11.7850 -11.7850 -7.1694 -7.1694 -7.0683 -7.0683 -6.8170 -6.8170 -6.6019 -6.6019 -3.2043 -3.2043 -3.1305 -3.1305 -2.9418 -2.9418 -2.3169 -2.3169 -1.8193 -1.8193 -1.7256 -1.7256 -0.1724 -0.1724 0.1073 0.1073 2.0845 2.0845 2.2221 2.2221 4.6573 4.6573 4.7269 4.7269 4.9956 4.9956 5.4591 5.4591 5.6058 5.6058 5.7372 5.7372 6.1481 6.1481 6.4448 6.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1780 0.1409 ( 4400 PWs) bands (ev): -19.3157 -19.3157 -19.2742 -19.2742 -11.9118 -11.9118 -11.7471 -11.7471 -7.0953 -7.0953 -7.0670 -7.0670 -6.9446 -6.9446 -6.5786 -6.5786 -3.1982 -3.1982 -2.9535 -2.9535 -2.8252 -2.8252 -2.4498 -2.4498 -1.9753 -1.9753 -1.7302 -1.7302 -0.2586 -0.2586 0.1312 0.1312 2.1046 2.1046 2.2681 2.2681 4.5302 4.5302 4.5941 4.5941 5.2555 5.2555 5.3383 5.3383 5.5885 5.5885 5.9833 5.9833 6.3049 6.3049 6.4012 6.4012 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 0.3148 0.3148 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1780-0.2685 ( 4401 PWs) bands (ev): -19.2999 -19.2999 -19.2901 -19.2901 -11.8669 -11.8669 -11.7940 -11.7940 -7.1959 -7.1959 -7.1269 -7.1269 -6.7078 -6.7078 -6.6162 -6.6162 -3.2829 -3.2829 -3.0175 -3.0175 -2.7816 -2.7816 -2.4510 -2.4510 -1.9523 -1.9523 -1.7530 -1.7530 -0.0462 -0.0462 0.0479 0.0479 2.0214 2.0214 2.3216 2.3216 4.6378 4.6378 4.6535 4.6535 4.9879 4.9879 5.4980 5.4980 5.5209 5.5209 5.8679 5.8679 6.1124 6.1124 6.4941 6.4941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3561-0.1275 ( 4416 PWs) bands (ev): -19.2963 -19.2963 -19.2663 -19.2663 -11.8779 -11.8779 -11.8104 -11.8104 -7.1564 -7.1564 -7.0490 -7.0490 -6.6435 -6.6435 -6.6420 -6.6420 -3.3640 -3.3640 -3.1775 -3.1775 -3.0315 -3.0315 -2.5533 -2.5533 -1.8477 -1.8477 -1.8112 -1.8112 -0.1064 -0.1064 -0.0053 -0.0053 2.1133 2.1133 2.5614 2.5614 4.4507 4.4507 4.4628 4.4628 4.9035 4.9035 5.3846 5.3846 5.4255 5.4255 5.8725 5.8725 6.0136 6.0136 6.5260 6.5260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3561 0.0772 ( 4411 PWs) bands (ev): -19.2968 -19.2968 -19.2658 -19.2658 -11.8863 -11.8863 -11.8012 -11.8012 -7.0934 -7.0934 -7.0620 -7.0620 -6.7842 -6.7842 -6.5782 -6.5782 -3.1971 -3.1971 -3.1088 -3.1088 -3.0542 -3.0542 -2.6562 -2.6562 -1.9525 -1.9525 -1.8263 -1.8263 -0.1694 -0.1694 0.0391 0.0391 2.3851 2.3851 2.3926 2.3926 4.2486 4.2486 4.3087 4.3087 5.2892 5.2892 5.3026 5.3026 5.5499 5.5499 5.6891 5.6891 6.1565 6.1565 6.4420 6.4420 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 0.0371 0.0371 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3561-0.3322 ( 4414 PWs) bands (ev): -19.2819 -19.2819 -19.2808 -19.2808 -11.9191 -11.9191 -11.7664 -11.7664 -7.1210 -7.1210 -7.0355 -7.0355 -6.7918 -6.7918 -6.5762 -6.5762 -3.3112 -3.3112 -3.0159 -3.0159 -2.9001 -2.9001 -2.7164 -2.7164 -2.0299 -2.0299 -1.7993 -1.7993 -0.2455 -0.2455 0.0695 0.0695 2.1498 2.1498 2.5938 2.5938 4.3498 4.3498 4.3749 4.3749 5.0031 5.0031 5.4312 5.4312 5.4760 5.4760 5.8608 5.8608 6.3130 6.3130 6.4319 6.4319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5341 0.1913 ( 4422 PWs) bands (ev): -19.2841 -19.2841 -19.2649 -19.2649 -11.9238 -11.9238 -11.7764 -11.7764 -7.1179 -7.1179 -7.0145 -7.0145 -6.6976 -6.6976 -6.5973 -6.5973 -3.3863 -3.3863 -3.3018 -3.3018 -2.8726 -2.8726 -2.7486 -2.7486 -1.8919 -1.8919 -1.8220 -1.8220 -0.2701 -0.2701 0.0369 0.0369 2.1177 2.1177 2.6962 2.6962 4.3593 4.3593 4.4178 4.4178 4.8434 4.8434 5.3377 5.3377 5.4141 5.4141 5.7738 5.7738 6.3295 6.3295 6.4624 6.4624 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5341 0.3960 ( 4405 PWs) bands (ev): -19.2793 -19.2793 -19.2697 -19.2697 -11.8875 -11.8875 -11.8138 -11.8138 -7.0979 -7.0979 -7.0477 -7.0477 -6.6680 -6.6680 -6.6190 -6.6190 -3.2664 -3.2664 -3.1529 -3.1529 -3.0792 -3.0792 -2.7775 -2.7775 -1.9466 -1.9466 -1.8761 -1.8761 -0.1583 -0.1583 -0.0043 -0.0043 2.3147 2.3147 2.6119 2.6119 4.1659 4.1659 4.2211 4.2211 5.1913 5.1913 5.3766 5.3766 5.4101 5.4101 5.7494 5.7494 6.0381 6.0381 6.4973 6.4973 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 0.9810 0.9810 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 4410 PWs) bands (ev): -19.2974 -19.2974 -19.2467 -19.2467 -12.0463 -12.0463 -11.9298 -11.9298 -7.8767 -7.8767 -7.6517 -7.6517 -5.8674 -5.8674 -5.7098 -5.7098 -3.1213 -3.1213 -3.1058 -3.1058 -2.6954 -2.6954 -2.1654 -2.1654 -1.9115 -1.9115 -1.3938 -1.3938 -0.2449 -0.2449 0.4175 0.4175 1.9414 1.9414 2.0326 2.0326 4.3766 4.3766 4.4881 4.4881 4.7368 4.7368 4.8025 4.8025 5.2239 5.2239 5.5660 5.5660 6.4345 6.4345 7.1673 7.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8242 0.8242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2047 ( 4406 PWs) bands (ev): -19.2848 -19.2848 -19.2595 -19.2595 -12.0183 -12.0183 -11.9601 -11.9601 -7.8220 -7.8220 -7.7071 -7.7071 -5.8278 -5.8278 -5.7336 -5.7336 -3.1528 -3.1528 -3.1274 -3.1274 -2.5679 -2.5679 -2.3004 -2.3004 -1.7930 -1.7930 -1.5537 -1.5537 -0.0269 -0.0269 0.3056 0.3056 1.9541 1.9541 2.0100 2.0100 4.3752 4.3752 4.4114 4.4114 4.6663 4.6663 4.7139 4.7139 5.3478 5.3478 5.5244 5.5244 6.6603 6.6603 7.0364 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1780-0.0638 ( 4404 PWs) bands (ev): -19.2865 -19.2865 -19.2445 -19.2445 -12.0216 -12.0216 -11.9593 -11.9593 -7.8318 -7.8318 -7.6805 -7.6805 -5.8154 -5.8154 -5.7142 -5.7142 -3.2499 -3.2499 -3.1178 -3.1178 -2.7825 -2.7825 -2.2666 -2.2666 -1.7884 -1.7884 -1.5295 -1.5295 -0.0867 -0.0867 0.3159 0.3159 1.9297 1.9297 2.1090 2.1090 4.0964 4.0964 4.4939 4.4939 4.6941 4.6941 4.7268 4.7268 5.2101 5.2101 5.6875 5.6875 6.6440 6.6440 6.9941 6.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9286 0.9286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1780 0.1409 ( 4416 PWs) bands (ev): -19.2826 -19.2826 -19.2485 -19.2485 -12.0477 -12.0477 -11.9323 -11.9323 -7.8572 -7.8572 -7.6536 -7.6536 -5.8570 -5.8570 -5.6931 -5.6931 -3.1273 -3.1273 -3.0551 -3.0551 -2.6893 -2.6893 -2.4595 -2.4595 -1.9612 -1.9612 -1.4371 -1.4371 -0.2038 -0.2038 0.3854 0.3854 1.9014 1.9014 2.1298 2.1298 4.0970 4.0970 4.5497 4.5497 4.7517 4.7517 4.7735 4.7735 5.3473 5.3473 5.6276 5.6276 6.3708 6.3708 7.1552 7.1552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1780-0.2685 ( 4412 PWs) bands (ev): -19.2696 -19.2696 -19.2616 -19.2616 -12.0185 -12.0185 -11.9635 -11.9635 -7.7969 -7.7969 -7.7140 -7.7140 -5.8025 -5.8025 -5.7278 -5.7278 -3.1891 -3.1891 -3.1219 -3.1219 -2.6904 -2.6904 -2.3844 -2.3844 -1.8776 -1.8776 -1.5302 -1.5302 0.0379 0.0379 0.2342 0.2342 1.8605 1.8605 2.1686 2.1686 4.0881 4.0881 4.4938 4.4938 4.6445 4.6445 4.7200 4.7200 5.3616 5.3616 5.6302 5.6302 6.5904 6.5904 7.0537 7.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3561-0.1275 ( 4415 PWs) bands (ev): -19.2647 -19.2647 -19.2401 -19.2401 -12.0212 -12.0212 -11.9680 -11.9680 -7.7734 -7.7734 -7.7003 -7.7003 -5.7443 -5.7443 -5.7167 -5.7167 -3.2789 -3.2789 -3.1785 -3.1785 -2.9894 -2.9894 -2.4716 -2.4716 -1.8236 -1.8236 -1.5704 -1.5704 0.0196 0.0196 0.1915 0.1915 1.9345 1.9345 2.1105 2.1105 4.0195 4.0195 4.4495 4.4495 4.6333 4.6333 4.6893 4.6893 5.1424 5.1424 5.8053 5.8053 6.5844 6.5844 7.0159 7.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3561 0.0772 ( 4404 PWs) bands (ev): -19.2651 -19.2651 -19.2397 -19.2397 -12.0245 -12.0245 -11.9640 -11.9640 -7.7993 -7.7993 -7.6769 -7.6769 -5.7862 -5.7862 -5.6887 -5.6887 -3.2317 -3.2317 -3.0956 -3.0956 -2.9229 -2.9229 -2.6192 -2.6192 -1.8461 -1.8461 -1.5911 -1.5911 -0.0743 -0.0743 0.2560 0.2560 1.9484 1.9484 2.0813 2.0813 4.0743 4.0743 4.4104 4.4104 4.6172 4.6172 4.6992 4.6992 5.3491 5.3491 5.7012 5.7012 6.5666 6.5666 6.9564 6.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3561-0.3322 ( 4407 PWs) bands (ev): -19.2529 -19.2529 -19.2519 -19.2519 -12.0497 -12.0497 -11.9385 -11.9385 -7.8134 -7.8134 -7.6590 -7.6590 -5.8052 -5.8052 -5.6789 -5.6789 -3.1472 -3.1472 -3.0900 -3.0900 -2.9515 -2.9515 -2.6045 -2.6045 -2.0294 -2.0294 -1.4757 -1.4757 -0.1624 -0.1624 0.3194 0.3194 1.8513 1.8513 2.1818 2.1818 4.0162 4.0162 4.5195 4.5195 4.7011 4.7011 4.7139 4.7139 5.3396 5.3396 5.7094 5.7094 6.3134 6.3134 7.1434 7.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5341 0.1913 ( 4406 PWs) bands (ev): -19.2537 -19.2537 -19.2379 -19.2379 -12.0506 -12.0506 -11.9421 -11.9421 -7.7870 -7.7870 -7.6648 -7.6648 -5.7588 -5.7588 -5.6792 -5.6792 -3.2638 -3.2638 -3.2033 -3.2033 -3.0236 -3.0236 -2.6071 -2.6071 -1.9579 -1.9579 -1.4979 -1.4979 -0.1505 -0.1505 0.2902 0.2902 1.9561 1.9561 2.0468 2.0468 4.0198 4.0198 4.5971 4.5971 4.6545 4.6545 4.6716 4.6716 5.0807 5.0807 5.8268 5.8268 6.3584 6.3584 7.1411 7.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5341 0.3960 ( 4420 PWs) bands (ev): -19.2497 -19.2497 -19.2418 -19.2418 -12.0237 -12.0237 -11.9695 -11.9695 -7.7583 -7.7583 -7.6972 -7.6972 -5.7406 -5.7406 -5.7000 -5.7000 -3.2206 -3.2206 -3.1327 -3.1327 -3.0462 -3.0462 -2.6993 -2.6993 -1.8686 -1.8686 -1.6126 -1.6126 -0.0295 -0.0295 0.1958 0.1958 1.9312 1.9312 2.0530 2.0530 4.1087 4.1087 4.4288 4.4288 4.5791 4.5791 4.6331 4.6331 5.3404 5.3404 5.7094 5.7094 6.5462 6.5462 6.9604 6.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 4426 PWs) bands (ev): -19.2328 -19.2328 -19.2130 -19.2130 -12.2660 -12.2660 -12.2325 -12.2325 -8.0964 -8.0964 -7.9777 -7.9777 -5.3254 -5.3254 -5.3146 -5.3146 -2.6603 -2.6603 -2.5122 -2.5122 -2.2806 -2.2806 -2.2016 -2.2016 -1.6197 -1.6197 -1.2347 -1.2347 -0.1327 -0.1327 0.3560 0.3560 1.7908 1.7908 1.8656 1.8656 3.4326 3.4326 3.4872 3.4872 4.2427 4.2427 4.2889 4.2889 5.0754 5.0754 5.2547 5.2547 6.4201 6.4201 6.7881 6.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3275 0.3275 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2047 ( 4418 PWs) bands (ev): -19.2278 -19.2278 -19.2179 -19.2179 -12.2600 -12.2600 -12.2433 -12.2433 -8.0490 -8.0490 -7.9877 -7.9877 -5.3862 -5.3862 -5.3512 -5.3512 -2.5598 -2.5598 -2.5195 -2.5195 -2.2515 -2.2515 -2.1307 -2.1307 -1.5835 -1.5835 -1.3741 -1.3741 -0.0110 -0.0110 0.2384 0.2384 1.7673 1.7673 1.8092 1.8092 3.3364 3.3364 3.3716 3.3716 4.2938 4.2938 4.3254 4.3254 5.1434 5.1434 5.2347 5.2347 6.6212 6.6212 6.8051 6.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.6801 0.6801 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1780-0.0638 ( 4417 PWs) bands (ev): -19.2249 -19.2249 -19.2085 -19.2085 -12.2544 -12.2544 -12.2366 -12.2366 -8.0635 -8.0635 -7.9854 -7.9854 -5.3902 -5.3902 -5.3444 -5.3444 -2.6470 -2.6470 -2.4652 -2.4652 -2.3204 -2.3204 -2.2915 -2.2915 -1.5608 -1.5608 -1.3448 -1.3448 -0.0338 -0.0338 0.2845 0.2845 1.6720 1.6720 1.7904 1.7904 3.2960 3.2960 3.3617 3.3617 4.0971 4.0971 4.3299 4.3299 5.2694 5.2694 5.5150 5.5150 6.6241 6.6241 6.7817 6.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1425 0.1425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1780 0.1409 ( 4422 PWs) bands (ev): -19.2234 -19.2234 -19.2101 -19.2101 -12.2633 -12.2633 -12.2283 -12.2283 -8.0830 -8.0830 -7.9770 -7.9770 -5.3441 -5.3441 -5.3240 -5.3240 -2.6905 -2.6905 -2.5636 -2.5636 -2.3321 -2.3321 -2.1938 -2.1938 -1.6565 -1.6565 -1.2778 -1.2778 -0.1013 -0.1013 0.3386 0.3386 1.6187 1.6187 1.7326 1.7326 3.4097 3.4097 3.4518 3.4518 4.2155 4.2155 4.4343 4.4343 5.3082 5.3082 5.4495 5.4495 6.3218 6.3218 6.7505 6.7505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1780-0.2685 ( 4417 PWs) bands (ev): -19.2183 -19.2183 -19.2151 -19.2151 -12.2569 -12.2569 -12.2380 -12.2380 -8.0331 -8.0331 -7.9938 -7.9938 -5.3974 -5.3974 -5.3718 -5.3718 -2.6292 -2.6292 -2.5005 -2.5005 -2.3000 -2.3000 -2.1948 -2.1948 -1.6070 -1.6070 -1.3847 -1.3847 0.0525 0.0525 0.1973 0.1973 1.6199 1.6199 1.7517 1.7517 3.3087 3.3087 3.3560 3.3560 4.1363 4.1363 4.3682 4.3682 5.3585 5.3585 5.5054 5.5054 6.5144 6.5144 6.8123 6.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3561-0.1275 ( 4411 PWs) bands (ev): -19.2091 -19.2091 -19.1995 -19.1995 -12.2473 -12.2473 -12.2278 -12.2278 -8.0290 -8.0290 -7.9973 -7.9973 -5.4092 -5.4092 -5.3924 -5.3924 -2.7682 -2.7682 -2.5669 -2.5669 -2.3741 -2.3741 -2.2769 -2.2769 -1.6205 -1.6205 -1.4076 -1.4076 0.0795 0.0795 0.1970 0.1970 1.4854 1.4854 1.6049 1.6049 3.2512 3.2512 3.3276 3.3276 4.0518 4.0518 4.3606 4.3606 5.5282 5.5282 5.8473 5.8473 6.5187 6.5187 6.7904 6.7904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3561 0.0772 ( 4415 PWs) bands (ev): -19.2093 -19.2093 -19.1993 -19.1993 -12.2465 -12.2465 -12.2277 -12.2277 -8.0511 -8.0511 -7.9884 -7.9884 -5.3985 -5.3985 -5.3627 -5.3627 -2.7703 -2.7703 -2.6650 -2.6650 -2.3176 -2.3176 -2.2521 -2.2521 -1.6067 -1.6067 -1.3999 -1.3999 -0.0172 -0.0172 0.2551 0.2551 1.4201 1.4201 1.5142 1.5142 3.2630 3.2630 3.3048 3.3048 4.3082 4.3082 4.5373 4.5373 5.5006 5.5006 5.6996 5.6996 6.5095 6.5095 6.7378 6.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3561-0.3322 ( 4411 PWs) bands (ev): -19.2045 -19.2045 -19.2040 -19.2040 -12.2559 -12.2559 -12.2198 -12.2198 -8.0587 -8.0587 -7.9793 -7.9793 -5.3795 -5.3795 -5.3557 -5.3557 -2.8076 -2.8076 -2.6443 -2.6443 -2.3599 -2.3599 -2.2285 -2.2285 -1.7128 -1.7128 -1.3304 -1.3304 -0.0415 -0.0415 0.2942 0.2942 1.4168 1.4168 1.5396 1.5396 3.3731 3.3731 3.4087 3.4087 4.2090 4.2090 4.4791 4.4791 5.5719 5.5719 5.7625 5.7625 6.2365 6.2365 6.7093 6.7093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5341 0.1913 ( 4408 PWs) bands (ev): -19.2011 -19.2011 -19.1949 -19.1949 -12.2512 -12.2512 -12.2154 -12.2154 -8.0468 -8.0468 -7.9829 -7.9829 -5.3957 -5.3957 -5.3780 -5.3780 -2.8655 -2.8655 -2.6642 -2.6642 -2.3897 -2.3897 -2.2706 -2.2706 -1.7343 -1.7343 -1.3564 -1.3564 -0.0020 -0.0020 0.2822 0.2822 1.4014 1.4014 1.5198 1.5198 3.3249 3.3249 3.4042 3.4042 4.0633 4.0633 4.4005 4.4005 5.5980 5.5980 5.9629 5.9629 6.3016 6.3016 6.7305 6.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5341 0.3960 ( 4407 PWs) bands (ev): -19.1996 -19.1996 -19.1965 -19.1965 -12.2423 -12.2423 -12.2243 -12.2243 -8.0294 -8.0294 -7.9972 -7.9972 -5.4044 -5.4044 -5.3931 -5.3931 -2.8478 -2.8478 -2.7087 -2.7087 -2.3343 -2.3343 -2.2188 -2.2188 -1.6380 -1.6380 -1.4371 -1.4371 0.0454 0.0454 0.1861 0.1861 1.3355 1.3355 1.4191 1.4191 3.2463 3.2463 3.2822 3.2822 4.3339 4.3339 4.5813 4.5813 5.5756 5.5756 5.8025 5.8025 6.4902 6.4902 6.7330 6.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2450 ev ! total energy = -164.34533549 Ry Harris-Foulkes estimate = -164.34533549 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.27532268 Ry hartree contribution = 50.83707468 Ry xc contribution = -43.17311542 Ry ewald contribution = -108.73375145 Ry smearing contrib. (-TS) = -0.00022061 Ry convergence has been achieved in 9 iterations Writing output data file SN.save init_run : 1.31s CPU 1.38s WALL ( 1 calls) electrons : 32.94s CPU 33.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.05s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 27.63s CPU 28.12s WALL ( 9 calls) sum_band : 4.51s CPU 4.57s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.04s WALL ( 10 calls) newd : 0.74s CPU 0.77s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 570 calls) cegterg : 26.00s CPU 26.36s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.24s WALL ( 270 calls) addusdens : 0.42s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 15.88s CPU 16.15s WALL ( 1061 calls) s_psi : 2.63s CPU 2.65s WALL ( 1061 calls) g_psi : 0.04s CPU 0.04s WALL ( 761 calls) cdiaghg : 5.78s CPU 5.85s WALL ( 1031 calls) cegterg:over : 0.90s CPU 0.89s WALL ( 761 calls) cegterg:upda : 0.72s CPU 0.71s WALL ( 761 calls) cegterg:last : 0.26s CPU 0.24s WALL ( 270 calls) cdiaghg:chol : 0.39s CPU 0.35s WALL ( 1031 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 1031 calls) cdiaghg:para : 0.31s CPU 0.34s WALL ( 2062 calls) Called by h_psi: h_psi:vloc : 12.62s CPU 12.82s WALL ( 1061 calls) h_psi:vnl : 3.23s CPU 3.28s WALL ( 1061 calls) add_vuspsi : 1.75s CPU 1.69s WALL ( 1061 calls) General routines calbec : 1.94s CPU 2.06s WALL ( 1331 calls) fft : 0.10s CPU 0.10s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 13.69s CPU 13.87s WALL ( 196108 calls) interpolate : 0.06s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.84s CPU 5.86s WALL ( 196478 calls) PWSCF : 36.75s CPU 38.61s WALL This run was terminated on: 20:56:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=