Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 9:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 37 10 2789 1967 278 Max 48 38 11 2796 1996 285 Sum 3401 2711 733 201009 142745 20201 bravais-lattice index = 14 lattice parameter (alat) = 8.3186 a.u. unit-cell volume = 1476.6056 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 8.318574 celldm(2)= 1.538619 celldm(3)= 1.667197 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 1.538619 0.000000 ) a(3) = ( 0.000000 0.000000 1.667197 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.649934 -0.000000 ) b(3) = ( 0.000000 0.000000 0.599809 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 1.00) Sc 11.00 44.95590 Sc( 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1999364), wk = 0.0444444 k( 3) = ( 0.0000000 0.2166445 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2166445 0.1999364), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1999364), wk = 0.0888889 k( 7) = ( 0.2000000 0.2166445 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2166445 0.1999364), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1999364), wk = 0.0888889 k( 11) = ( 0.4000000 0.2166445 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2166445 0.1999364), wk = 0.0888889 k( 13) = ( 0.0000000 0.2166445 -0.1999364), wk = 0.0444444 k( 14) = ( -0.2000000 0.2166445 -0.1999364), wk = 0.0888889 k( 15) = ( -0.4000000 0.2166445 -0.1999364), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 201009 G-vectors FFT dimensions: ( 54, 81, 90) Smooth grid: 142745 G-vectors FFT dimensions: ( 48, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 512, 202) NL pseudopotentials 1.59 Mb ( 256, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2792) G-vector shells 0.01 Mb ( 1420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.31 Mb ( 512, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 167.98421, renormalised to 168.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 73.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 1.6 total cpu time spent up to now is 45.5 secs total energy = -2167.17394294 Ry Harris-Foulkes estimate = -2168.29029401 Ry estimated scf accuracy < 1.49269698 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 5.3 total cpu time spent up to now is 77.2 secs total energy = -2161.52550564 Ry Harris-Foulkes estimate = -2170.45280755 Ry estimated scf accuracy < 88.88039760 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 4.9 total cpu time spent up to now is 105.7 secs total energy = -2167.53839456 Ry Harris-Foulkes estimate = -2168.15970963 Ry estimated scf accuracy < 4.56664839 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 124.0 secs total energy = -2167.76841498 Ry Harris-Foulkes estimate = -2167.86307705 Ry estimated scf accuracy < 0.43335422 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 1.9 total cpu time spent up to now is 139.6 secs total energy = -2167.75522755 Ry Harris-Foulkes estimate = -2167.79249383 Ry estimated scf accuracy < 0.45669447 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 1.9 total cpu time spent up to now is 155.8 secs total energy = -2167.72979568 Ry Harris-Foulkes estimate = -2167.79740513 Ry estimated scf accuracy < 0.96380178 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 1.1 total cpu time spent up to now is 170.4 secs total energy = -2167.75135315 Ry Harris-Foulkes estimate = -2167.76022583 Ry estimated scf accuracy < 0.15661918 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 3.2 total cpu time spent up to now is 187.3 secs total energy = -2167.75163644 Ry Harris-Foulkes estimate = -2167.75569951 Ry estimated scf accuracy < 0.06926214 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 5.3 total cpu time spent up to now is 207.2 secs total energy = -2167.75297307 Ry Harris-Foulkes estimate = -2167.75492344 Ry estimated scf accuracy < 0.02490862 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 5.2 total cpu time spent up to now is 227.8 secs total energy = -2167.75346396 Ry Harris-Foulkes estimate = -2167.75427810 Ry estimated scf accuracy < 0.00623997 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 6.4 total cpu time spent up to now is 251.6 secs total energy = -2167.75391242 Ry Harris-Foulkes estimate = -2167.75399891 Ry estimated scf accuracy < 0.00041528 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 4.6 total cpu time spent up to now is 273.4 secs total energy = -2167.75398789 Ry Harris-Foulkes estimate = -2167.75399713 Ry estimated scf accuracy < 0.00003521 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 4.6 total cpu time spent up to now is 297.7 secs total energy = -2167.75399567 Ry Harris-Foulkes estimate = -2167.75399983 Ry estimated scf accuracy < 0.00002139 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 312.7 secs total energy = -2167.75399622 Ry Harris-Foulkes estimate = -2167.75399691 Ry estimated scf accuracy < 0.00000223 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.1 total cpu time spent up to now is 336.5 secs total energy = -2167.75399727 Ry Harris-Foulkes estimate = -2167.75399739 Ry estimated scf accuracy < 0.00000045 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.1 total cpu time spent up to now is 351.7 secs total energy = -2167.75399723 Ry Harris-Foulkes estimate = -2167.75399730 Ry estimated scf accuracy < 0.00000052 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 3.1 total cpu time spent up to now is 370.4 secs total energy = -2167.75399727 Ry Harris-Foulkes estimate = -2167.75399727 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-12, avg # of iterations = 5.1 total cpu time spent up to now is 396.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17841 PWs) bands (ev): -77.9083 -77.9083 -77.9078 -77.9078 -77.9072 -77.9072 -77.9063 -77.9063 -43.6052 -43.6052 -43.6048 -43.6048 -43.6001 -43.6001 -43.5998 -43.5998 -41.9112 -41.9112 -41.9106 -41.9106 -41.9062 -41.9062 -41.9056 -41.9056 -41.8279 -41.8279 -41.8275 -41.8275 -41.8209 -41.8209 -41.8207 -41.8207 -36.0792 -36.0792 -36.0751 -36.0751 -36.0690 -36.0690 -36.0653 -36.0653 -15.0807 -15.0807 -15.0691 -15.0691 -15.0459 -15.0459 -15.0289 -15.0289 -14.6009 -14.6009 -14.5931 -14.5931 -14.5529 -14.5529 -14.5513 -14.5513 -14.5335 -14.5335 -14.5207 -14.5207 -14.5115 -14.5115 -14.4998 -14.4998 -7.8708 -7.8708 -7.8674 -7.8674 -7.8530 -7.8530 -7.8516 -7.8516 -7.8377 -7.8377 -7.8325 -7.8325 -7.8279 -7.8279 -7.8256 -7.8256 -6.8491 -6.8491 -6.8467 -6.8467 -6.8309 -6.8309 -6.8301 -6.8301 -6.8271 -6.8271 -6.8261 -6.8261 -6.8159 -6.8159 -6.8067 -6.8067 -6.8033 -6.8033 -6.7961 -6.7961 -6.7942 -6.7942 -6.7897 -6.7897 3.7787 3.7787 5.7171 5.7171 5.8486 5.8486 6.0903 6.0903 9.0372 9.0372 9.4844 9.4844 9.7342 9.7342 10.1076 10.1076 10.6063 10.6063 10.7700 10.7700 11.0110 11.0110 11.0655 11.0655 11.1435 11.1435 11.4646 11.4646 11.4981 11.4981 11.6087 11.6087 12.0648 12.0648 12.1296 12.1296 12.1770 12.1770 12.2321 12.2321 12.2754 12.2754 12.2936 12.2936 12.3535 12.3535 12.4211 12.4211 12.6068 12.6068 12.6337 12.6337 12.6890 12.6890 12.7919 12.7919 12.7940 12.7940 13.2017 13.2017 13.2947 13.2947 13.4264 13.4264 13.6962 13.6962 14.0367 14.0367 14.2761 14.2761 14.5891 14.5891 14.8955 14.8955 15.1440 15.1440 15.2660 15.2660 15.3716 15.3716 15.4801 15.4801 15.6312 15.6312 15.6612 15.6612 15.8602 15.8602 15.9992 15.9992 16.0845 16.0845 16.2610 16.2610 16.6949 16.6949 16.8140 16.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1999 ( 17856 PWs) bands (ev): -77.9084 -77.9084 -77.9080 -77.9080 -77.9071 -77.9071 -77.9064 -77.9064 -43.6052 -43.6052 -43.6048 -43.6048 -43.6001 -43.6001 -43.5999 -43.5999 -41.9112 -41.9112 -41.9106 -41.9106 -41.9062 -41.9062 -41.9056 -41.9056 -41.8279 -41.8279 -41.8276 -41.8276 -41.8210 -41.8210 -41.8207 -41.8207 -36.0784 -36.0784 -36.0764 -36.0764 -36.0678 -36.0678 -36.0660 -36.0660 -15.0785 -15.0785 -15.0730 -15.0730 -15.0406 -15.0406 -15.0324 -15.0324 -14.5991 -14.5991 -14.5952 -14.5952 -14.5515 -14.5515 -14.5504 -14.5504 -14.5321 -14.5321 -14.5260 -14.5260 -14.5075 -14.5075 -14.5022 -14.5022 -7.8700 -7.8700 -7.8683 -7.8683 -7.8526 -7.8526 -7.8518 -7.8518 -7.8366 -7.8366 -7.8340 -7.8340 -7.8272 -7.8272 -7.8261 -7.8261 -6.8484 -6.8484 -6.8471 -6.8471 -6.8297 -6.8297 -6.8297 -6.8297 -6.8279 -6.8279 -6.8272 -6.8272 -6.8134 -6.8134 -6.8088 -6.8088 -6.8019 -6.8019 -6.7985 -6.7985 -6.7927 -6.7927 -6.7906 -6.7906 4.0634 4.0634 4.8332 4.8332 6.1947 6.1947 6.2914 6.2914 8.9597 8.9597 9.5709 9.5709 9.9340 9.9340 10.3858 10.3858 10.4564 10.4564 10.8131 10.8131 10.9333 10.9333 11.0196 11.0196 11.1514 11.1514 11.3593 11.3593 11.4777 11.4777 11.7830 11.7830 11.8287 11.8287 12.0293 12.0293 12.0867 12.0867 12.1561 12.1561 12.2371 12.2371 12.3875 12.3875 12.5261 12.5261 12.5772 12.5772 12.6015 12.6015 12.7407 12.7407 12.8053 12.8053 12.8428 12.8428 12.9801 12.9801 13.0456 13.0456 13.1896 13.1896 13.6221 13.6221 13.8145 13.8145 14.0001 14.0001 14.0995 14.0995 14.2196 14.2196 14.5016 14.5016 14.8984 14.8984 15.1080 15.1080 15.4028 15.4028 15.5508 15.5508 15.7364 15.7364 15.7710 15.7710 15.8011 15.8011 15.9295 15.9295 15.9825 15.9825 16.3747 16.3747 16.6024 16.6024 16.7347 16.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166-0.0000 ( 17840 PWs) bands (ev): -77.9080 -77.9080 -77.9077 -77.9077 -77.9072 -77.9072 -77.9067 -77.9067 -43.6052 -43.6052 -43.6049 -43.6049 -43.6000 -43.6000 -43.5998 -43.5998 -41.9112 -41.9112 -41.9106 -41.9106 -41.9061 -41.9061 -41.9055 -41.9055 -41.8279 -41.8279 -41.8277 -41.8277 -41.8209 -41.8209 -41.8207 -41.8207 -36.0767 -36.0767 -36.0726 -36.0726 -36.0716 -36.0716 -36.0677 -36.0677 -15.0707 -15.0707 -15.0579 -15.0579 -15.0532 -15.0532 -15.0377 -15.0377 -14.5858 -14.5858 -14.5781 -14.5781 -14.5605 -14.5605 -14.5470 -14.5470 -14.5452 -14.5452 -14.5269 -14.5269 -14.5177 -14.5177 -14.5086 -14.5086 -7.8670 -7.8670 -7.8633 -7.8633 -7.8583 -7.8583 -7.8554 -7.8554 -7.8354 -7.8354 -7.8309 -7.8309 -7.8299 -7.8299 -7.8267 -7.8267 -6.8453 -6.8453 -6.8436 -6.8436 -6.8379 -6.8379 -6.8356 -6.8356 -6.8242 -6.8242 -6.8188 -6.8188 -6.8173 -6.8173 -6.8096 -6.8096 -6.8013 -6.8013 -6.7978 -6.7978 -6.7933 -6.7933 -6.7907 -6.7907 4.1251 4.1251 5.0433 5.0433 5.8969 5.8969 6.1534 6.1534 8.9206 8.9206 9.0160 9.0160 9.9346 9.9346 10.7891 10.7891 10.8408 10.8408 10.9160 10.9160 10.9865 10.9865 11.1222 11.1222 11.1498 11.1498 11.2161 11.2161 11.4370 11.4370 11.5104 11.5104 12.0057 12.0057 12.0332 12.0332 12.1938 12.1938 12.3122 12.3122 12.3751 12.3751 12.4179 12.4179 12.4357 12.4357 12.5415 12.5415 12.5577 12.5577 12.6513 12.6513 12.6898 12.6898 12.8902 12.8902 12.9097 12.9097 13.0651 13.0651 13.5441 13.5441 13.5522 13.5522 14.0773 14.0773 14.1413 14.1413 14.5000 14.5000 14.5278 14.5278 14.7270 14.7270 14.8324 14.8324 15.1453 15.1453 15.2130 15.2130 15.3300 15.3300 15.3656 15.3656 15.8221 15.8221 15.8824 15.8824 16.0158 16.0158 16.2386 16.2386 16.2801 16.2801 16.3609 16.3609 16.6419 16.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5858 0.5858 0.4396 0.4396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166 0.1999 ( 17839 PWs) bands (ev): -77.9081 -77.9081 -77.9077 -77.9077 -77.9071 -77.9071 -77.9066 -77.9066 -43.6051 -43.6051 -43.6049 -43.6049 -43.6000 -43.6000 -43.5998 -43.5998 -41.9112 -41.9112 -41.9106 -41.9106 -41.9061 -41.9061 -41.9055 -41.9055 -41.8279 -41.8279 -41.8276 -41.8276 -41.8209 -41.8209 -41.8207 -41.8207 -36.0760 -36.0760 -36.0743 -36.0743 -36.0700 -36.0700 -36.0684 -36.0684 -15.0687 -15.0687 -15.0634 -15.0634 -15.0471 -15.0471 -15.0404 -15.0404 -14.5841 -14.5841 -14.5805 -14.5805 -14.5573 -14.5573 -14.5516 -14.5516 -14.5393 -14.5393 -14.5313 -14.5313 -14.5151 -14.5151 -14.5108 -14.5108 -7.8662 -7.8662 -7.8644 -7.8644 -7.8574 -7.8574 -7.8560 -7.8560 -7.8344 -7.8344 -7.8324 -7.8324 -7.8286 -7.8286 -7.8272 -7.8272 -6.8448 -6.8448 -6.8439 -6.8439 -6.8373 -6.8373 -6.8361 -6.8361 -6.8234 -6.8234 -6.8211 -6.8211 -6.8144 -6.8144 -6.8110 -6.8110 -6.8003 -6.8003 -6.7983 -6.7983 -6.7931 -6.7931 -6.7916 -6.7916 4.3807 4.3807 4.9484 4.9484 5.6068 5.6068 5.9673 5.9673 9.2030 9.2030 9.6248 9.6248 9.8654 9.8654 10.3903 10.3903 10.8744 10.8744 10.9641 10.9641 11.0280 11.0280 11.0623 11.0623 11.1484 11.1484 11.2691 11.2691 11.4310 11.4310 11.6576 11.6576 12.0325 12.0325 12.0630 12.0630 12.1015 12.1015 12.2779 12.2779 12.3366 12.3366 12.4487 12.4487 12.4937 12.4937 12.5061 12.5061 12.5590 12.5590 12.5814 12.5814 12.7892 12.7892 12.8527 12.8527 13.0156 13.0156 13.1163 13.1163 13.1877 13.1877 13.5459 13.5459 14.0623 14.0623 14.0736 14.0736 14.1672 14.1672 14.3071 14.3071 14.5213 14.5213 14.9153 14.9153 14.9914 14.9914 15.1761 15.1761 15.4282 15.4282 15.5313 15.5313 15.7063 15.7063 15.7871 15.7871 15.9910 15.9910 16.1504 16.1504 16.5326 16.5326 16.6229 16.6229 16.7528 16.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5541 0.5541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17854 PWs) bands (ev): -77.9081 -77.9081 -77.9076 -77.9076 -77.9074 -77.9074 -77.9066 -77.9066 -43.6047 -43.6047 -43.6044 -43.6044 -43.6006 -43.6006 -43.6003 -43.6003 -41.9107 -41.9107 -41.9101 -41.9101 -41.9066 -41.9066 -41.9060 -41.9060 -41.8273 -41.8273 -41.8269 -41.8269 -41.8216 -41.8216 -41.8213 -41.8213 -36.0787 -36.0787 -36.0753 -36.0753 -36.0686 -36.0686 -36.0655 -36.0655 -15.0798 -15.0798 -15.0704 -15.0704 -15.0458 -15.0458 -15.0320 -15.0320 -14.6009 -14.6009 -14.5947 -14.5947 -14.5527 -14.5527 -14.5487 -14.5487 -14.5375 -14.5375 -14.5244 -14.5244 -14.5108 -14.5108 -14.5018 -14.5018 -7.8680 -7.8680 -7.8650 -7.8650 -7.8549 -7.8549 -7.8536 -7.8536 -7.8350 -7.8350 -7.8307 -7.8307 -7.8296 -7.8296 -7.8277 -7.8277 -6.8466 -6.8466 -6.8451 -6.8451 -6.8321 -6.8321 -6.8301 -6.8301 -6.8266 -6.8266 -6.8221 -6.8221 -6.8171 -6.8171 -6.8096 -6.8096 -6.8006 -6.8006 -6.7959 -6.7959 -6.7950 -6.7950 -6.7905 -6.7905 4.0799 4.0799 5.8176 5.8176 5.9826 5.9826 6.1597 6.1597 9.1083 9.1083 9.7341 9.7341 9.8283 9.8283 10.0424 10.0424 10.3082 10.3082 10.6809 10.6809 10.7923 10.7923 10.8302 10.8302 11.1153 11.1153 11.1940 11.1940 11.4131 11.4131 11.7933 11.7933 11.9028 11.9028 12.0931 12.0931 12.1317 12.1317 12.1878 12.1878 12.2201 12.2201 12.2854 12.2854 12.4112 12.4112 12.4473 12.4473 12.5224 12.5224 12.5893 12.5893 12.5963 12.5963 12.7253 12.7253 12.8644 12.8644 12.9847 12.9847 13.0671 13.0671 13.3772 13.3772 13.8543 13.8543 14.0031 14.0031 14.2514 14.2514 14.4561 14.4561 14.6477 14.6477 14.7373 14.7373 15.2643 15.2643 15.2671 15.2671 15.5056 15.5056 15.5386 15.5386 15.7011 15.7011 15.7649 15.7649 15.9608 15.9608 15.9726 15.9726 16.2932 16.2932 16.4691 16.4691 16.6148 16.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1999 ( 17849 PWs) bands (ev): -77.9081 -77.9081 -77.9076 -77.9076 -77.9072 -77.9072 -77.9068 -77.9068 -43.6047 -43.6047 -43.6044 -43.6044 -43.6006 -43.6006 -43.6003 -43.6003 -41.9107 -41.9107 -41.9101 -41.9101 -41.9066 -41.9066 -41.9061 -41.9061 -41.8272 -41.8272 -41.8270 -41.8270 -41.8216 -41.8216 -41.8213 -41.8213 -36.0780 -36.0780 -36.0763 -36.0763 -36.0676 -36.0676 -36.0662 -36.0662 -15.0779 -15.0779 -15.0734 -15.0734 -15.0417 -15.0417 -15.0350 -15.0350 -14.5995 -14.5995 -14.5961 -14.5961 -14.5535 -14.5535 -14.5472 -14.5472 -14.5365 -14.5365 -14.5268 -14.5268 -14.5084 -14.5084 -14.5036 -14.5036 -7.8674 -7.8674 -7.8657 -7.8657 -7.8546 -7.8546 -7.8537 -7.8537 -7.8342 -7.8342 -7.8321 -7.8321 -7.8290 -7.8290 -7.8278 -7.8278 -6.8462 -6.8462 -6.8452 -6.8452 -6.8324 -6.8324 -6.8300 -6.8300 -6.8256 -6.8256 -6.8235 -6.8235 -6.8153 -6.8153 -6.8108 -6.8108 -6.7997 -6.7997 -6.7978 -6.7978 -6.7941 -6.7941 -6.7906 -6.7906 4.3503 4.3503 5.0663 5.0663 6.2415 6.2415 6.3102 6.3102 9.1850 9.1850 9.7157 9.7157 9.8069 9.8069 10.2506 10.2506 10.3183 10.3183 10.5634 10.5634 10.6316 10.6316 10.7454 10.7454 11.2626 11.2626 11.3210 11.3210 11.5291 11.5291 11.8046 11.8046 11.8520 11.8520 11.9664 11.9664 11.9851 11.9851 12.1018 12.1018 12.3442 12.3442 12.4195 12.4195 12.4471 12.4471 12.4992 12.4992 12.5176 12.5176 12.6605 12.6605 12.7221 12.7221 12.8220 12.8220 12.8764 12.8764 12.9029 12.9029 13.1939 13.1939 13.3701 13.3701 13.7633 13.7633 13.8978 13.8978 14.1911 14.1911 14.2345 14.2345 14.4715 14.4715 14.4877 14.4877 15.3651 15.3651 15.3886 15.3886 15.6109 15.6109 15.6281 15.6281 15.6652 15.6652 15.8252 15.8252 15.8450 15.8450 15.9678 15.9678 16.2174 16.2174 16.4656 16.4656 16.8158 16.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2166-0.0000 ( 17842 PWs) bands (ev): -77.9080 -77.9080 -77.9076 -77.9076 -77.9073 -77.9073 -77.9066 -77.9066 -43.6047 -43.6047 -43.6044 -43.6044 -43.6005 -43.6005 -43.6002 -43.6002 -41.9107 -41.9107 -41.9101 -41.9101 -41.9066 -41.9066 -41.9060 -41.9060 -41.8273 -41.8273 -41.8270 -41.8270 -41.8215 -41.8215 -41.8213 -41.8213 -36.0761 -36.0761 -36.0729 -36.0729 -36.0711 -36.0711 -36.0680 -36.0680 -15.0701 -15.0701 -15.0596 -15.0596 -15.0530 -15.0530 -15.0404 -15.0404 -14.5861 -14.5861 -14.5801 -14.5801 -14.5606 -14.5606 -14.5501 -14.5501 -14.5429 -14.5429 -14.5268 -14.5268 -14.5201 -14.5201 -14.5109 -14.5109 -7.8652 -7.8652 -7.8621 -7.8621 -7.8589 -7.8589 -7.8562 -7.8562 -7.8337 -7.8337 -7.8310 -7.8310 -7.8296 -7.8296 -7.8278 -7.8278 -6.8439 -6.8439 -6.8425 -6.8425 -6.8376 -6.8376 -6.8356 -6.8356 -6.8228 -6.8228 -6.8192 -6.8192 -6.8165 -6.8165 -6.8108 -6.8108 -6.7991 -6.7991 -6.7969 -6.7969 -6.7944 -6.7944 -6.7913 -6.7913 4.4063 4.4063 5.2564 5.2564 5.9738 5.9738 6.2115 6.2115 9.0836 9.0836 9.2941 9.2941 9.8065 9.8065 10.3187 10.3187 10.5202 10.5202 10.6551 10.6551 10.8774 10.8774 11.0759 11.0759 11.1646 11.1646 11.3144 11.3144 11.3549 11.3549 11.6173 11.6173 12.0002 12.0002 12.0147 12.0147 12.1243 12.1243 12.2333 12.2333 12.3065 12.3065 12.3452 12.3452 12.3984 12.3984 12.4699 12.4699 12.5546 12.5546 12.5892 12.5892 12.6546 12.6546 12.7042 12.7042 12.9378 12.9378 13.1871 13.1871 13.3374 13.3374 13.5078 13.5078 13.8285 13.8285 13.8533 13.8533 14.2256 14.2256 14.2901 14.2901 14.6398 14.6398 14.8285 14.8285 15.0198 15.0198 15.1506 15.1506 15.3128 15.3128 15.4100 15.4100 15.6037 15.6037 15.9692 15.9692 15.9897 15.9897 16.2111 16.2111 16.2587 16.2587 16.4626 16.4626 16.7646 16.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166 0.1999 ( 17835 PWs) bands (ev): -77.9079 -77.9079 -77.9075 -77.9075 -77.9071 -77.9071 -77.9067 -77.9067 -43.6047 -43.6047 -43.6044 -43.6044 -43.6005 -43.6005 -43.6003 -43.6003 -41.9107 -41.9107 -41.9101 -41.9101 -41.9066 -41.9066 -41.9060 -41.9060 -41.8272 -41.8272 -41.8269 -41.8269 -41.8215 -41.8215 -41.8213 -41.8213 -36.0755 -36.0755 -36.0741 -36.0741 -36.0699 -36.0699 -36.0685 -36.0685 -15.0683 -15.0683 -15.0637 -15.0637 -15.0483 -15.0483 -15.0427 -15.0427 -14.5850 -14.5850 -14.5816 -14.5816 -14.5589 -14.5589 -14.5521 -14.5521 -14.5396 -14.5396 -14.5305 -14.5305 -14.5172 -14.5172 -14.5126 -14.5126 -7.8647 -7.8647 -7.8631 -7.8631 -7.8581 -7.8581 -7.8567 -7.8567 -7.8331 -7.8331 -7.8318 -7.8318 -7.8290 -7.8290 -7.8281 -7.8281 -6.8436 -6.8436 -6.8426 -6.8426 -6.8372 -6.8372 -6.8361 -6.8361 -6.8225 -6.8225 -6.8203 -6.8203 -6.8150 -6.8150 -6.8117 -6.8117 -6.7988 -6.7988 -6.7978 -6.7978 -6.7936 -6.7936 -6.7914 -6.7914 4.6459 4.6459 5.1665 5.1665 5.7577 5.7577 6.0575 6.0575 9.2467 9.2467 9.5335 9.5335 9.8009 9.8009 10.1706 10.1706 10.6536 10.6536 10.7035 10.7035 10.8586 10.8586 10.9393 10.9393 11.2333 11.2333 11.2797 11.2797 11.5105 11.5105 11.6102 11.6102 11.9670 11.9670 11.9950 11.9950 12.1315 12.1315 12.1970 12.1970 12.2822 12.2822 12.3387 12.3387 12.3683 12.3683 12.4570 12.4570 12.5978 12.5978 12.6288 12.6288 12.7341 12.7341 12.8418 12.8418 12.9109 12.9109 13.0692 13.0692 13.2847 13.2847 13.4080 13.4080 13.7920 13.7920 13.9110 13.9110 14.2203 14.2203 14.3686 14.3686 14.5921 14.5921 14.6568 14.6568 14.9531 14.9531 15.1143 15.1143 15.2583 15.2583 15.4187 15.4187 15.6656 15.6656 15.8361 15.8361 16.0581 16.0581 16.1730 16.1730 16.4220 16.4220 16.6427 16.6427 16.7393 16.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 17850 PWs) bands (ev): -77.9078 -77.9078 -77.9074 -77.9074 -77.9074 -77.9074 -77.9070 -77.9070 -43.6034 -43.6034 -43.6031 -43.6031 -43.6019 -43.6019 -43.6016 -43.6016 -41.9095 -41.9095 -41.9089 -41.9089 -41.9079 -41.9079 -41.9074 -41.9074 -41.8255 -41.8255 -41.8252 -41.8252 -41.8233 -41.8233 -41.8231 -41.8231 -36.0774 -36.0774 -36.0761 -36.0761 -36.0675 -36.0675 -36.0663 -36.0663 -15.0773 -15.0773 -15.0737 -15.0737 -15.0440 -15.0440 -15.0388 -15.0388 -14.6002 -14.6002 -14.5979 -14.5979 -14.5513 -14.5513 -14.5471 -14.5471 -14.5400 -14.5400 -14.5323 -14.5323 -14.5093 -14.5093 -14.5060 -14.5060 -7.8630 -7.8630 -7.8619 -7.8619 -7.8577 -7.8577 -7.8568 -7.8568 -7.8322 -7.8322 -7.8315 -7.8315 -7.8301 -7.8301 -7.8282 -7.8282 -6.8432 -6.8432 -6.8428 -6.8428 -6.8346 -6.8346 -6.8324 -6.8324 -6.8202 -6.8202 -6.8194 -6.8194 -6.8175 -6.8175 -6.8150 -6.8150 -6.7958 -6.7958 -6.7953 -6.7953 -6.7949 -6.7949 -6.7925 -6.7925 4.8795 4.8795 5.6967 5.6967 6.2303 6.2303 6.2816 6.2816 9.1561 9.1561 9.3055 9.3055 9.5408 9.5408 9.7877 9.7877 10.4343 10.4343 10.5888 10.5888 10.9243 10.9243 11.0859 11.0859 11.2475 11.2475 11.3037 11.3037 11.3688 11.3688 11.4388 11.4388 11.9056 11.9056 11.9378 11.9378 12.0364 12.0364 12.0830 12.0830 12.2285 12.2285 12.2919 12.2919 12.3149 12.3149 12.3751 12.3751 12.4268 12.4268 12.5636 12.5636 12.5887 12.5887 12.6234 12.6234 12.7185 12.7185 12.8086 12.8086 12.8469 12.8469 13.4051 13.4051 13.4242 13.4242 13.8133 13.8133 13.9925 13.9925 14.0700 14.0700 14.5884 14.5884 15.0050 15.0050 15.0531 15.0531 15.0896 15.0896 15.3219 15.3219 15.4325 15.4325 15.5154 15.5154 15.5496 15.5496 15.6203 15.6203 15.7507 15.7507 15.9823 15.9823 16.0780 16.0780 16.7864 16.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1999 ( 17849 PWs) bands (ev): -77.9076 -77.9076 -77.9075 -77.9075 -77.9072 -77.9072 -77.9071 -77.9071 -43.6034 -43.6034 -43.6031 -43.6031 -43.6018 -43.6018 -43.6015 -43.6015 -41.9095 -41.9095 -41.9089 -41.9089 -41.9079 -41.9079 -41.9073 -41.9073 -41.8255 -41.8255 -41.8252 -41.8252 -41.8232 -41.8232 -41.8230 -41.8230 -36.0771 -36.0771 -36.0764 -36.0764 -36.0672 -36.0672 -36.0666 -36.0666 -15.0765 -15.0765 -15.0747 -15.0747 -15.0427 -15.0427 -15.0401 -15.0401 -14.5997 -14.5997 -14.5982 -14.5982 -14.5533 -14.5533 -14.5494 -14.5494 -14.5367 -14.5367 -14.5314 -14.5314 -14.5087 -14.5087 -14.5067 -14.5067 -7.8629 -7.8629 -7.8622 -7.8622 -7.8576 -7.8576 -7.8567 -7.8567 -7.8324 -7.8324 -7.8321 -7.8321 -7.8293 -7.8293 -7.8282 -7.8282 -6.8430 -6.8430 -6.8426 -6.8426 -6.8349 -6.8349 -6.8326 -6.8326 -6.8206 -6.8206 -6.8193 -6.8193 -6.8182 -6.8182 -6.8145 -6.8145 -6.7975 -6.7975 -6.7965 -6.7965 -6.7930 -6.7930 -6.7909 -6.7909 5.0827 5.0827 5.5120 5.5120 6.2183 6.2183 6.2678 6.2678 8.7447 8.7447 8.9604 8.9604 9.8778 9.8778 10.1173 10.1173 10.3693 10.3693 10.5664 10.5664 10.8566 10.8566 10.9977 10.9977 11.2257 11.2257 11.2692 11.2692 11.7230 11.7230 11.8305 11.8305 11.8539 11.8539 11.9575 11.9575 12.0523 12.0523 12.1047 12.1047 12.2423 12.2423 12.3165 12.3165 12.4008 12.4008 12.4444 12.4444 12.4795 12.4795 12.5605 12.5605 12.6136 12.6136 12.6962 12.6962 12.7447 12.7447 12.8425 12.8425 12.8739 12.8739 13.1016 13.1016 13.4976 13.4976 13.6794 13.6794 13.9418 13.9418 13.9528 13.9528 14.3486 14.3486 14.4559 14.4559 15.3176 15.3176 15.3406 15.3406 15.4021 15.4021 15.4615 15.4615 15.5486 15.5486 15.6436 15.6436 15.7304 15.7304 15.7969 15.7969 15.9824 15.9824 15.9912 15.9912 16.8600 16.8600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9775 0.9775 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2166-0.0000 ( 17852 PWs) bands (ev): -77.9078 -77.9078 -77.9075 -77.9075 -77.9073 -77.9073 -77.9071 -77.9071 -43.6034 -43.6034 -43.6031 -43.6031 -43.6018 -43.6018 -43.6016 -43.6016 -41.9095 -41.9095 -41.9089 -41.9089 -41.9079 -41.9079 -41.9074 -41.9074 -41.8255 -41.8255 -41.8252 -41.8252 -41.8233 -41.8233 -41.8231 -41.8231 -36.0749 -36.0749 -36.0737 -36.0737 -36.0700 -36.0700 -36.0688 -36.0688 -15.0677 -15.0677 -15.0637 -15.0637 -15.0511 -15.0511 -15.0463 -15.0463 -14.5860 -14.5860 -14.5837 -14.5837 -14.5598 -14.5598 -14.5561 -14.5561 -14.5369 -14.5369 -14.5301 -14.5301 -14.5210 -14.5210 -14.5165 -14.5165 -7.8618 -7.8618 -7.8606 -7.8606 -7.8591 -7.8591 -7.8579 -7.8579 -7.8317 -7.8317 -7.8308 -7.8308 -7.8306 -7.8306 -7.8289 -7.8289 -6.8418 -6.8418 -6.8409 -6.8409 -6.8368 -6.8368 -6.8356 -6.8356 -6.8200 -6.8200 -6.8186 -6.8186 -6.8162 -6.8162 -6.8143 -6.8143 -6.7957 -6.7957 -6.7953 -6.7953 -6.7947 -6.7947 -6.7931 -6.7931 5.1392 5.1392 5.7704 5.7704 5.8576 5.8576 6.1845 6.1845 9.2390 9.2390 9.4108 9.4108 9.4432 9.4432 9.7037 9.7037 10.2055 10.2055 10.5567 10.5567 10.9344 10.9344 10.9961 10.9961 11.3367 11.3367 11.4338 11.4338 11.4722 11.4722 11.5341 11.5341 11.9647 11.9647 12.0113 12.0113 12.0446 12.0446 12.0971 12.0971 12.2231 12.2231 12.2588 12.2588 12.3105 12.3105 12.3660 12.3660 12.5057 12.5057 12.5719 12.5719 12.5986 12.5986 12.6120 12.6120 12.6783 12.6783 12.9004 12.9004 12.9154 12.9154 13.1960 13.1960 13.6736 13.6736 13.8334 13.8334 13.9625 13.9625 13.9857 13.9857 14.5616 14.5616 14.7840 14.7840 14.8179 14.8179 14.8902 14.8902 15.3740 15.3740 15.4355 15.4355 15.6376 15.6376 15.8135 15.8135 15.8393 15.8393 15.9399 15.9399 16.0278 16.0278 16.1930 16.1930 16.8365 16.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2166 0.1999 ( 17852 PWs) bands (ev): -77.9077 -77.9077 -77.9075 -77.9075 -77.9073 -77.9073 -77.9071 -77.9071 -43.6034 -43.6034 -43.6032 -43.6032 -43.6018 -43.6018 -43.6015 -43.6015 -41.9095 -41.9095 -41.9089 -41.9089 -41.9079 -41.9079 -41.9074 -41.9074 -41.8255 -41.8255 -41.8252 -41.8252 -41.8233 -41.8233 -41.8230 -41.8230 -36.0746 -36.0746 -36.0740 -36.0740 -36.0696 -36.0696 -36.0690 -36.0690 -15.0669 -15.0669 -15.0649 -15.0649 -15.0497 -15.0497 -15.0473 -15.0473 -14.5858 -14.5858 -14.5843 -14.5843 -14.5597 -14.5597 -14.5568 -14.5568 -14.5355 -14.5355 -14.5312 -14.5312 -14.5195 -14.5195 -14.5170 -14.5170 -7.8616 -7.8616 -7.8611 -7.8611 -7.8588 -7.8588 -7.8580 -7.8580 -7.8317 -7.8317 -7.8314 -7.8314 -7.8298 -7.8298 -7.8290 -7.8290 -6.8417 -6.8417 -6.8411 -6.8411 -6.8366 -6.8366 -6.8358 -6.8358 -6.8202 -6.8202 -6.8188 -6.8188 -6.8164 -6.8164 -6.8145 -6.8145 -6.7971 -6.7971 -6.7965 -6.7965 -6.7927 -6.7927 -6.7914 -6.7914 5.3089 5.3089 5.6386 5.6386 5.9481 5.9481 6.1060 6.1060 8.8256 8.8256 9.0078 9.0078 9.4954 9.4954 9.6376 9.6376 10.5500 10.5500 10.8203 10.8203 10.9911 10.9911 11.1447 11.1447 11.1713 11.1713 11.3395 11.3395 11.5940 11.5940 11.6509 11.6509 11.9425 11.9425 12.0143 12.0143 12.0703 12.0703 12.1341 12.1341 12.2355 12.2355 12.2800 12.2800 12.3304 12.3304 12.3736 12.3736 12.4724 12.4724 12.5293 12.5293 12.6072 12.6072 12.6889 12.6889 12.9006 12.9006 13.0444 13.0444 13.0745 13.0745 13.2345 13.2345 13.6736 13.6736 13.8710 13.8710 13.9849 13.9849 14.0571 14.0571 14.4278 14.4278 14.5239 14.5239 14.8584 14.8584 14.9428 14.9428 15.4332 15.4332 15.4547 15.4547 15.6350 15.6350 15.7220 15.7220 15.9170 15.9170 15.9929 15.9929 16.0425 16.0425 16.1167 16.1167 16.8045 16.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2166-0.1999 ( 17839 PWs) bands (ev): -77.9081 -77.9081 -77.9077 -77.9077 -77.9071 -77.9071 -77.9066 -77.9066 -43.6051 -43.6051 -43.6049 -43.6049 -43.6000 -43.6000 -43.5998 -43.5998 -41.9111 -41.9111 -41.9106 -41.9106 -41.9061 -41.9061 -41.9055 -41.9055 -41.8279 -41.8279 -41.8277 -41.8277 -41.8209 -41.8209 -41.8207 -41.8207 -36.0760 -36.0760 -36.0743 -36.0743 -36.0700 -36.0700 -36.0684 -36.0684 -15.0687 -15.0687 -15.0634 -15.0634 -15.0471 -15.0471 -15.0404 -15.0404 -14.5841 -14.5841 -14.5804 -14.5804 -14.5573 -14.5573 -14.5516 -14.5516 -14.5393 -14.5393 -14.5313 -14.5313 -14.5151 -14.5151 -14.5108 -14.5108 -7.8662 -7.8662 -7.8644 -7.8644 -7.8574 -7.8574 -7.8560 -7.8560 -7.8344 -7.8344 -7.8324 -7.8324 -7.8286 -7.8286 -7.8272 -7.8272 -6.8448 -6.8448 -6.8439 -6.8439 -6.8373 -6.8373 -6.8361 -6.8361 -6.8234 -6.8234 -6.8211 -6.8211 -6.8144 -6.8144 -6.8110 -6.8110 -6.8003 -6.8003 -6.7983 -6.7983 -6.7931 -6.7931 -6.7916 -6.7916 4.3807 4.3807 4.9484 4.9484 5.6068 5.6068 5.9673 5.9673 9.2030 9.2030 9.6248 9.6248 9.8654 9.8654 10.3902 10.3902 10.8744 10.8744 10.9641 10.9641 11.0280 11.0280 11.0623 11.0623 11.1484 11.1484 11.2692 11.2692 11.4310 11.4310 11.6576 11.6576 12.0325 12.0325 12.0631 12.0631 12.1014 12.1014 12.2779 12.2779 12.3367 12.3367 12.4486 12.4486 12.4937 12.4937 12.5061 12.5061 12.5591 12.5591 12.5814 12.5814 12.7892 12.7892 12.8526 12.8526 13.0156 13.0156 13.1163 13.1163 13.1877 13.1877 13.5459 13.5459 14.0623 14.0623 14.0736 14.0736 14.1673 14.1673 14.3070 14.3070 14.5213 14.5213 14.9153 14.9153 14.9914 14.9914 15.1761 15.1761 15.4282 15.4282 15.5313 15.5313 15.7063 15.7063 15.7871 15.7871 15.9910 15.9910 16.1504 16.1504 16.5326 16.5326 16.6229 16.6229 16.7528 16.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5540 0.5540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2166-0.1999 ( 17835 PWs) bands (ev): -77.9079 -77.9079 -77.9076 -77.9076 -77.9071 -77.9071 -77.9067 -77.9067 -43.6046 -43.6046 -43.6044 -43.6044 -43.6005 -43.6005 -43.6002 -43.6002 -41.9107 -41.9107 -41.9101 -41.9101 -41.9066 -41.9066 -41.9060 -41.9060 -41.8272 -41.8272 -41.8270 -41.8270 -41.8215 -41.8215 -41.8213 -41.8213 -36.0755 -36.0755 -36.0741 -36.0741 -36.0699 -36.0699 -36.0685 -36.0685 -15.0683 -15.0683 -15.0637 -15.0637 -15.0483 -15.0483 -15.0427 -15.0427 -14.5850 -14.5850 -14.5816 -14.5816 -14.5589 -14.5589 -14.5521 -14.5521 -14.5396 -14.5396 -14.5305 -14.5305 -14.5172 -14.5172 -14.5126 -14.5126 -7.8647 -7.8647 -7.8631 -7.8631 -7.8581 -7.8581 -7.8567 -7.8567 -7.8331 -7.8331 -7.8318 -7.8318 -7.8290 -7.8290 -7.8281 -7.8281 -6.8436 -6.8436 -6.8426 -6.8426 -6.8372 -6.8372 -6.8361 -6.8361 -6.8225 -6.8225 -6.8203 -6.8203 -6.8150 -6.8150 -6.8117 -6.8117 -6.7988 -6.7988 -6.7978 -6.7978 -6.7936 -6.7936 -6.7914 -6.7914 4.6459 4.6459 5.1666 5.1666 5.7577 5.7577 6.0575 6.0575 9.2467 9.2467 9.5335 9.5335 9.8009 9.8009 10.1706 10.1706 10.6536 10.6536 10.7035 10.7035 10.8585 10.8585 10.9393 10.9393 11.2333 11.2333 11.2797 11.2797 11.5105 11.5105 11.6102 11.6102 11.9670 11.9670 11.9950 11.9950 12.1315 12.1315 12.1970 12.1970 12.2822 12.2822 12.3388 12.3388 12.3683 12.3683 12.4569 12.4569 12.5978 12.5978 12.6288 12.6288 12.7341 12.7341 12.8418 12.8418 12.9109 12.9109 13.0692 13.0692 13.2847 13.2847 13.4080 13.4080 13.7919 13.7919 13.9111 13.9111 14.2204 14.2204 14.3686 14.3686 14.5921 14.5921 14.6569 14.6569 14.9531 14.9531 15.1143 15.1143 15.2583 15.2583 15.4187 15.4187 15.6656 15.6656 15.8361 15.8361 16.0581 16.0581 16.1730 16.1730 16.4220 16.4220 16.6427 16.6427 16.7393 16.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2166-0.1999 ( 17852 PWs) bands (ev): -77.9077 -77.9077 -77.9075 -77.9075 -77.9073 -77.9073 -77.9071 -77.9071 -43.6034 -43.6034 -43.6032 -43.6032 -43.6018 -43.6018 -43.6015 -43.6015 -41.9095 -41.9095 -41.9090 -41.9090 -41.9079 -41.9079 -41.9074 -41.9074 -41.8255 -41.8255 -41.8252 -41.8252 -41.8232 -41.8232 -41.8230 -41.8230 -36.0746 -36.0746 -36.0740 -36.0740 -36.0696 -36.0696 -36.0690 -36.0690 -15.0669 -15.0669 -15.0649 -15.0649 -15.0497 -15.0497 -15.0473 -15.0473 -14.5858 -14.5858 -14.5843 -14.5843 -14.5597 -14.5597 -14.5568 -14.5568 -14.5355 -14.5355 -14.5312 -14.5312 -14.5195 -14.5195 -14.5170 -14.5170 -7.8616 -7.8616 -7.8611 -7.8611 -7.8588 -7.8588 -7.8580 -7.8580 -7.8317 -7.8317 -7.8314 -7.8314 -7.8298 -7.8298 -7.8290 -7.8290 -6.8417 -6.8417 -6.8411 -6.8411 -6.8366 -6.8366 -6.8358 -6.8358 -6.8202 -6.8202 -6.8188 -6.8188 -6.8164 -6.8164 -6.8145 -6.8145 -6.7971 -6.7971 -6.7965 -6.7965 -6.7927 -6.7927 -6.7914 -6.7914 5.3089 5.3089 5.6386 5.6386 5.9481 5.9481 6.1060 6.1060 8.8256 8.8256 9.0078 9.0078 9.4954 9.4954 9.6376 9.6376 10.5500 10.5500 10.8203 10.8203 10.9911 10.9911 11.1447 11.1447 11.1714 11.1714 11.3395 11.3395 11.5940 11.5940 11.6509 11.6509 11.9425 11.9425 12.0143 12.0143 12.0703 12.0703 12.1342 12.1342 12.2355 12.2355 12.2800 12.2800 12.3304 12.3304 12.3736 12.3736 12.4724 12.4724 12.5294 12.5294 12.6072 12.6072 12.6889 12.6889 12.9007 12.9007 13.0444 13.0444 13.0745 13.0745 13.2345 13.2345 13.6735 13.6735 13.8710 13.8710 13.9849 13.9849 14.0571 14.0571 14.4278 14.4278 14.5239 14.5239 14.8584 14.8584 14.9428 14.9428 15.4332 15.4332 15.4547 15.4547 15.6350 15.6350 15.7220 15.7220 15.9170 15.9170 15.9929 15.9929 16.0425 16.0425 16.1167 16.1167 16.8045 16.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5488 ev ! total energy = -2167.75399727 Ry Harris-Foulkes estimate = -2167.75399728 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1111.97138134 Ry hartree contribution = 649.66867151 Ry xc contribution = -379.12789718 Ry ewald contribution = -1326.32309049 Ry smearing contrib. (-TS) = -0.00029978 Ry convergence has been achieved in 18 iterations Writing output data file ScCoSn.save init_run : 6.61s CPU 6.76s WALL ( 1 calls) electrons : 384.90s CPU 387.85s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 6.26s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 334.12s CPU 336.54s WALL ( 19 calls) sum_band : 47.31s CPU 47.78s WALL ( 19 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.18s CPU 0.17s WALL ( 19 calls) newd : 3.14s CPU 3.18s WALL ( 19 calls) mix_rho : 0.15s CPU 0.17s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.61s WALL ( 585 calls) cegterg : 324.74s CPU 327.06s WALL ( 285 calls) Called by sum_band: sum_band:bec : 3.10s CPU 3.10s WALL ( 285 calls) addusdens : 1.52s CPU 1.52s WALL ( 19 calls) Called by *egterg: h_psi : 194.27s CPU 196.35s WALL ( 1292 calls) s_psi : 17.39s CPU 17.44s WALL ( 1292 calls) g_psi : 0.31s CPU 0.26s WALL ( 992 calls) cdiaghg : 78.27s CPU 78.44s WALL ( 1262 calls) cegterg:over : 14.93s CPU 14.99s WALL ( 992 calls) cegterg:upda : 10.76s CPU 10.75s WALL ( 992 calls) cegterg:last : 4.66s CPU 4.69s WALL ( 285 calls) cdiaghg:chol : 3.88s CPU 3.79s WALL ( 1262 calls) cdiaghg:inve : 2.94s CPU 3.08s WALL ( 1262 calls) cdiaghg:para : 6.26s CPU 6.31s WALL ( 2524 calls) Called by h_psi: h_psi:vloc : 159.60s CPU 161.64s WALL ( 1292 calls) h_psi:vnl : 34.13s CPU 34.13s WALL ( 1292 calls) add_vuspsi : 18.20s CPU 18.13s WALL ( 1292 calls) General routines calbec : 22.40s CPU 22.53s WALL ( 1577 calls) fft : 0.49s CPU 0.47s WALL ( 583 calls) ffts : 0.08s CPU 0.09s WALL ( 152 calls) fftw : 187.00s CPU 189.21s WALL ( 677824 calls) interpolate : 0.22s CPU 0.21s WALL ( 152 calls) Parallel routines fft_scatter : 110.48s CPU 111.69s WALL ( 678559 calls) PWSCF : 6m43.67s CPU 6m49.43s WALL This run was terminated on: 12:16:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=