Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 114 49 13 7926 2247 323 Max 115 50 14 7931 2272 332 Sum 4131 1785 489 285429 81305 11787 bravais-lattice index = 14 lattice parameter (alat) = 7.6893 a.u. unit-cell volume = 1328.7951 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.689295 celldm(2)= 1.608012 celldm(3)= 1.817646 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 1.608012 0.000000 ) a(3) = ( 0.000000 0.000000 1.817646 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621886 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550162 ) PseudoPot. # 1 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Pd 18.00 106.42000 Pd( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8040059 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9088228 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8040059 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9088228 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8040059 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9088228 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8040059 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9088228 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1833874), wk = 0.0444444 k( 3) = ( 0.0000000 0.2072953 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2072953 0.1833874), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1833874), wk = 0.0888889 k( 7) = ( 0.2000000 0.2072953 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2072953 0.1833874), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1833874), wk = 0.0888889 k( 11) = ( 0.4000000 0.2072953 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2072953 0.1833874), wk = 0.1777778 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 = 0.0888889 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 = 0.1777778 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 = 0.1777778 Dense grid: 285429 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 81305 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 578, 158) NL pseudopotentials 1.80 Mb ( 289, 408) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7928) G-vector shells 0.03 Mb ( 3970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.57 Mb ( 578, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.97 Mb ( 408, 2, 158) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.98601, renormalised to 132.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 1.8 total cpu time spent up to now is 24.5 secs total energy = -1475.48411191 Ry Harris-Foulkes estimate = -1476.22551118 Ry estimated scf accuracy < 0.91234851 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 5.2 total cpu time spent up to now is 42.4 secs total energy = -1473.39085327 Ry Harris-Foulkes estimate = -1477.66978983 Ry estimated scf accuracy < 19.96633228 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 4.9 total cpu time spent up to now is 58.6 secs total energy = -1476.01524227 Ry Harris-Foulkes estimate = -1476.07183721 Ry estimated scf accuracy < 0.25885478 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.0 secs total energy = -1476.01631285 Ry Harris-Foulkes estimate = -1476.02735044 Ry estimated scf accuracy < 0.06332612 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 4.7 total cpu time spent up to now is 77.4 secs total energy = -1476.02622165 Ry Harris-Foulkes estimate = -1476.02736807 Ry estimated scf accuracy < 0.00500431 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 2.8 total cpu time spent up to now is 86.7 secs total energy = -1476.02647283 Ry Harris-Foulkes estimate = -1476.02675090 Ry estimated scf accuracy < 0.00085126 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-07, avg # of iterations = 5.6 total cpu time spent up to now is 98.9 secs total energy = -1476.02666750 Ry Harris-Foulkes estimate = -1476.02668343 Ry estimated scf accuracy < 0.00005246 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 4.0 total cpu time spent up to now is 109.6 secs total energy = -1476.02667946 Ry Harris-Foulkes estimate = -1476.02668072 Ry estimated scf accuracy < 0.00000250 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 4.0 total cpu time spent up to now is 121.9 secs total energy = -1476.02668054 Ry Harris-Foulkes estimate = -1476.02668080 Ry estimated scf accuracy < 0.00000072 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 3.1 total cpu time spent up to now is 131.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10195 PWs) bands (ev): -71.1741 -71.1741 -71.1741 -71.1741 -71.1721 -71.1721 -71.1721 -71.1721 -39.9928 -39.9928 -39.9927 -39.9927 -39.9851 -39.9851 -39.9843 -39.9843 -35.5718 -35.5718 -35.5566 -35.5566 -35.5499 -35.5499 -35.5481 -35.5481 -35.5222 -35.5222 -35.4963 -35.4963 -35.4822 -35.4822 -35.4753 -35.4753 -35.4674 -35.4674 -35.4428 -35.4428 -35.4294 -35.4294 -35.4214 -35.4214 -14.4761 -14.4761 -14.4596 -14.4596 -14.4341 -14.4341 -14.4041 -14.4041 -14.0006 -14.0006 -13.9850 -13.9850 -13.9492 -13.9492 -13.9294 -13.9294 -13.9008 -13.9008 -13.8992 -13.8992 -13.8949 -13.8949 -13.8785 -13.8785 3.9507 3.9507 5.6062 5.6062 5.6958 5.6958 5.7289 5.7289 8.5995 8.5995 8.8790 8.8790 8.9123 8.9123 9.0340 9.0340 9.1242 9.1242 9.1275 9.1275 9.2615 9.2615 9.4690 9.4690 9.6852 9.6852 9.7526 9.7526 9.7634 9.7634 10.0483 10.0483 10.1202 10.1202 10.1999 10.1999 10.2654 10.2654 10.4024 10.4024 10.6447 10.6447 10.7748 10.7748 10.9870 10.9870 11.0209 11.0209 11.0688 11.0688 11.4419 11.4419 11.7324 11.7324 12.4253 12.4253 13.1195 13.1195 13.1566 13.1566 13.3599 13.3599 13.6974 13.6974 13.9232 13.9232 14.4824 14.4824 14.5204 14.5204 14.6213 14.6213 15.1797 15.1797 15.6611 15.6611 15.6965 15.6965 15.7275 15.7275 15.8112 15.8112 16.0367 16.0367 16.0992 16.0992 16.5396 16.5396 16.7222 16.7222 16.7828 16.7828 16.8820 16.8820 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 10176 PWs) bands (ev): -71.1741 -71.1741 -71.1741 -71.1741 -71.1721 -71.1721 -71.1721 -71.1721 -39.9928 -39.9928 -39.9928 -39.9928 -39.9849 -39.9849 -39.9845 -39.9845 -35.5680 -35.5680 -35.5572 -35.5572 -35.5535 -35.5535 -35.5508 -35.5508 -35.5169 -35.5169 -35.5039 -35.5039 -35.4802 -35.4802 -35.4779 -35.4779 -35.4570 -35.4570 -35.4412 -35.4412 -35.4322 -35.4322 -35.4247 -35.4247 -14.4734 -14.4734 -14.4659 -14.4659 -14.4243 -14.4243 -14.4100 -14.4100 -13.9971 -13.9971 -13.9895 -13.9895 -13.9433 -13.9433 -13.9333 -13.9333 -13.9021 -13.9021 -13.9013 -13.9013 -13.8893 -13.8893 -13.8819 -13.8819 4.2279 4.2279 4.9392 4.9392 5.7806 5.7806 5.8979 5.8979 8.7714 8.7714 8.8006 8.8006 8.8950 8.8950 8.9840 8.9840 9.1656 9.1656 9.2156 9.2156 9.2770 9.2770 9.4172 9.4172 9.4892 9.4892 9.6465 9.6465 9.9806 9.9806 10.0499 10.0499 10.1211 10.1211 10.2561 10.2561 10.3270 10.3270 10.4339 10.4339 10.6126 10.6126 10.8233 10.8233 11.0401 11.0401 11.0427 11.0427 11.1793 11.1793 11.6102 11.6102 11.7085 11.7085 12.5706 12.5706 12.8234 12.8234 13.3838 13.3838 13.6323 13.6323 13.6959 13.6959 13.7081 13.7081 14.0993 14.0993 14.3213 14.3213 14.5435 14.5435 14.7474 14.7474 15.2651 15.2651 15.5335 15.5335 15.8347 15.8347 15.9737 15.9737 16.1823 16.1823 16.2845 16.2845 16.5169 16.5169 16.6001 16.6001 16.6275 16.6275 17.1998 17.1998 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2073-0.0000 ( 10156 PWs) bands (ev): -71.1741 -71.1741 -71.1740 -71.1740 -71.1721 -71.1721 -71.1721 -71.1721 -39.9928 -39.9928 -39.9927 -39.9927 -39.9849 -39.9849 -39.9845 -39.9845 -35.5679 -35.5679 -35.5600 -35.5600 -35.5500 -35.5500 -35.5484 -35.5484 -35.5163 -35.5163 -35.4983 -35.4983 -35.4913 -35.4913 -35.4842 -35.4842 -35.4494 -35.4494 -35.4387 -35.4387 -35.4341 -35.4341 -35.4248 -35.4248 -14.4638 -14.4638 -14.4459 -14.4459 -14.4407 -14.4407 -14.4160 -14.4160 -13.9816 -13.9816 -13.9692 -13.9692 -13.9476 -13.9476 -13.9369 -13.9369 -13.9247 -13.9247 -13.9133 -13.9133 -13.8906 -13.8906 -13.8820 -13.8820 4.2867 4.2867 5.0835 5.0835 5.7955 5.7955 5.7978 5.7978 8.4597 8.4597 8.5947 8.5947 8.9429 8.9429 8.9624 8.9624 9.0303 9.0303 9.1389 9.1389 9.1632 9.1632 9.3750 9.3750 9.6652 9.6652 9.7229 9.7229 9.8411 9.8411 9.9712 9.9712 10.1307 10.1307 10.1475 10.1475 10.4916 10.4916 10.5380 10.5380 10.6947 10.6947 10.8313 10.8313 10.9106 10.9106 11.0469 11.0469 11.1475 11.1475 11.3701 11.3701 12.1013 12.1013 12.8771 12.8771 12.8871 12.8871 13.0846 13.0846 13.8270 13.8270 14.0380 14.0380 14.3511 14.3511 14.4112 14.4112 14.4247 14.4247 14.7443 14.7443 15.1783 15.1783 15.3241 15.3241 15.4667 15.4667 15.5484 15.5484 15.7061 15.7061 16.1652 16.1652 16.3960 16.3960 16.5591 16.5591 16.5999 16.5999 16.8688 16.8688 17.1210 17.1211 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 0.0779 0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2073 0.1834 ( 10180 PWs) bands (ev): -71.1741 -71.1741 -71.1741 -71.1741 -71.1721 -71.1721 -71.1721 -71.1721 -39.9927 -39.9927 -39.9927 -39.9927 -39.9848 -39.9848 -39.9846 -39.9846 -35.5651 -35.5651 -35.5595 -35.5595 -35.5535 -35.5535 -35.5522 -35.5522 -35.5105 -35.5105 -35.5005 -35.5005 -35.4896 -35.4896 -35.4852 -35.4852 -35.4472 -35.4472 -35.4399 -35.4399 -35.4331 -35.4331 -35.4273 -35.4273 -14.4612 -14.4612 -14.4542 -14.4542 -14.4306 -14.4306 -14.4202 -14.4202 -13.9789 -13.9789 -13.9729 -13.9729 -13.9430 -13.9430 -13.9377 -13.9377 -13.9236 -13.9236 -13.9180 -13.9180 -13.8883 -13.8883 -13.8841 -13.8841 4.5299 4.5299 5.0438 5.0438 5.4868 5.4868 5.7321 5.7321 8.5788 8.5788 8.6115 8.6115 8.7473 8.7473 8.8404 8.8404 9.1216 9.1216 9.1788 9.1788 9.2762 9.2762 9.3551 9.3551 9.5262 9.5262 9.6000 9.6000 9.9771 9.9771 10.0193 10.0193 10.1887 10.1887 10.2590 10.2590 10.3587 10.3587 10.5537 10.5537 10.6624 10.6624 10.8405 10.8405 10.9745 10.9745 11.0584 11.0584 11.5592 11.5592 11.9535 11.9535 12.3175 12.3175 12.5214 12.5214 13.0331 13.0331 13.1780 13.1780 13.2200 13.2200 13.5468 13.5468 14.2650 14.2650 14.3399 14.3399 14.5508 14.5508 14.6400 14.6400 14.6811 14.6811 15.0563 15.0563 15.5153 15.5153 15.7902 15.7902 15.9846 15.9846 16.0613 16.0613 16.5095 16.5095 16.5893 16.5893 16.6241 16.6241 16.7945 16.7945 16.9763 16.9763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10171 PWs) bands (ev): -71.1739 -71.1739 -71.1738 -71.1738 -71.1723 -71.1723 -71.1722 -71.1722 -39.9921 -39.9921 -39.9921 -39.9921 -39.9859 -39.9859 -39.9853 -39.9853 -35.5731 -35.5731 -35.5528 -35.5528 -35.5513 -35.5513 -35.5499 -35.5499 -35.5185 -35.5185 -35.4984 -35.4984 -35.4871 -35.4871 -35.4802 -35.4802 -35.4519 -35.4519 -35.4448 -35.4448 -35.4302 -35.4302 -35.4257 -35.4257 -14.4758 -14.4758 -14.4622 -14.4622 -14.4339 -14.4339 -14.4097 -14.4097 -14.0001 -14.0001 -13.9904 -13.9904 -13.9443 -13.9443 -13.9328 -13.9328 -13.9103 -13.9103 -13.9040 -13.9040 -13.8945 -13.8945 -13.8817 -13.8817 4.2901 4.2901 5.7326 5.7326 5.7778 5.7778 5.8218 5.8218 8.8057 8.8057 8.9093 8.9093 8.9502 8.9502 8.9791 8.9791 9.1407 9.1407 9.2525 9.2525 9.4099 9.4099 9.6158 9.6158 9.7309 9.7309 9.7916 9.7916 9.9219 9.9219 9.9397 9.9397 10.0885 10.0885 10.1100 10.1100 10.2486 10.2486 10.3869 10.3869 10.5687 10.5687 10.8674 10.8674 10.9823 10.9823 11.0674 11.0674 11.1554 11.1554 11.4963 11.4963 11.6002 11.6002 12.0656 12.0656 12.6784 12.6784 12.8518 12.8518 13.0215 13.0215 13.4024 13.4024 13.4242 13.4242 14.3337 14.3337 14.3956 14.3956 14.4089 14.4089 14.8643 14.8643 15.3308 15.3308 15.4527 15.4527 15.8367 15.8367 15.9064 15.9064 16.1685 16.1685 16.1845 16.1845 16.3840 16.3840 16.6105 16.6105 16.7966 16.7966 17.0555 17.0555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 10162 PWs) bands (ev): -71.1739 -71.1739 -71.1738 -71.1738 -71.1723 -71.1723 -71.1722 -71.1722 -39.9922 -39.9922 -39.9921 -39.9921 -39.9857 -39.9857 -39.9854 -39.9854 -35.5694 -35.5694 -35.5593 -35.5593 -35.5512 -35.5512 -35.5497 -35.5497 -35.5143 -35.5143 -35.5026 -35.5026 -35.4854 -35.4854 -35.4810 -35.4810 -35.4479 -35.4479 -35.4405 -35.4405 -35.4352 -35.4352 -35.4274 -35.4274 -14.4734 -14.4734 -14.4670 -14.4670 -14.4263 -14.4263 -14.4147 -14.4147 -13.9976 -13.9976 -13.9926 -13.9926 -13.9427 -13.9427 -13.9356 -13.9356 -13.9115 -13.9115 -13.9006 -13.9006 -13.8936 -13.8936 -13.8840 -13.8840 4.5433 4.5433 5.1747 5.1747 5.8490 5.8490 5.9509 5.9509 8.7800 8.7800 8.8736 8.8736 9.0315 9.0315 9.0935 9.0935 9.1557 9.1557 9.2224 9.2224 9.3497 9.3497 9.5429 9.5429 9.6734 9.6734 9.8469 9.8469 9.9007 9.9007 9.9604 9.9604 10.0427 10.0427 10.0821 10.0821 10.2422 10.2422 10.3559 10.3559 10.5673 10.5673 10.8450 10.8450 11.0771 11.0771 11.1970 11.1970 11.3960 11.3960 11.5458 11.5458 12.0186 12.0186 12.2553 12.2553 12.3054 12.3054 12.5046 12.5046 13.2356 13.2356 13.3764 13.3764 13.6801 13.6801 13.8389 13.8389 14.1963 14.1963 14.2871 14.2871 14.7135 14.7135 15.0133 15.0133 15.7209 15.7209 15.9635 15.9635 16.0274 16.0274 16.2058 16.2058 16.2729 16.2729 16.4019 16.4019 16.5036 16.5036 16.5466 16.5466 17.0875 17.0875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2073-0.0000 ( 10183 PWs) bands (ev): -71.1739 -71.1739 -71.1739 -71.1739 -71.1723 -71.1723 -71.1723 -71.1723 -39.9921 -39.9921 -39.9921 -39.9921 -39.9858 -39.9858 -39.9855 -39.9855 -35.5708 -35.5708 -35.5539 -35.5539 -35.5522 -35.5522 -35.5510 -35.5510 -35.5120 -35.5120 -35.4979 -35.4979 -35.4949 -35.4949 -35.4835 -35.4835 -35.4466 -35.4466 -35.4400 -35.4400 -35.4332 -35.4332 -35.4279 -35.4279 -14.4635 -14.4635 -14.4480 -14.4480 -14.4418 -14.4418 -14.4210 -14.4210 -13.9811 -13.9811 -13.9746 -13.9746 -13.9455 -13.9455 -13.9390 -13.9390 -13.9295 -13.9295 -13.9123 -13.9123 -13.8973 -13.8973 -13.8875 -13.8875 4.5939 4.5939 5.2874 5.2874 5.8812 5.8812 5.8896 5.8896 8.6399 8.6399 8.6791 8.6791 8.8033 8.8033 8.9654 8.9654 9.1826 9.1826 9.2337 9.2337 9.4197 9.4197 9.5011 9.5011 9.6920 9.6920 9.7331 9.7331 9.8733 9.8733 9.9273 9.9273 10.0921 10.0921 10.1754 10.1754 10.3221 10.3221 10.4349 10.4349 10.6283 10.6283 10.6683 10.6683 11.0006 11.0006 11.0519 11.0519 11.2725 11.2725 11.3313 11.3313 12.1370 12.1370 12.2580 12.2580 12.7299 12.7299 13.1692 13.1692 13.3974 13.3974 13.5982 13.5982 13.8463 13.8463 14.0224 14.0224 14.2548 14.2548 14.5014 14.5014 14.8451 14.8451 15.0053 15.0053 15.4662 15.4662 15.5035 15.5035 15.9769 15.9769 16.1393 16.1393 16.3678 16.3678 16.3865 16.3865 16.5461 16.5461 17.0859 17.0859 17.0927 17.0927 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 0.2100 0.2100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2073 0.1834 ( 10177 PWs) bands (ev): -71.1739 -71.1739 -71.1739 -71.1739 -71.1723 -71.1723 -71.1723 -71.1723 -39.9921 -39.9921 -39.9921 -39.9921 -39.9857 -39.9857 -39.9855 -39.9855 -35.5677 -35.5677 -35.5592 -35.5592 -35.5525 -35.5525 -35.5510 -35.5510 -35.5081 -35.5081 -35.5001 -35.5001 -35.4916 -35.4916 -35.4858 -35.4858 -35.4446 -35.4446 -35.4400 -35.4400 -35.4340 -35.4340 -35.4293 -35.4293 -14.4612 -14.4612 -14.4549 -14.4549 -14.4335 -14.4335 -14.4246 -14.4246 -13.9797 -13.9797 -13.9763 -13.9763 -13.9447 -13.9447 -13.9387 -13.9387 -13.9273 -13.9273 -13.9169 -13.9169 -13.8942 -13.8942 -13.8892 -13.8892 4.8123 4.8123 5.2570 5.2570 5.6383 5.6383 5.8334 5.8334 8.6507 8.6507 8.7011 8.7011 8.7634 8.7634 8.8550 8.8550 9.1858 9.1858 9.2958 9.2958 9.4334 9.4334 9.4582 9.4582 9.6376 9.6376 9.6725 9.6725 9.9238 9.9238 9.9658 9.9658 10.1434 10.1434 10.2011 10.2011 10.2581 10.2581 10.4527 10.4527 10.6019 10.6019 10.7622 10.7622 10.9974 10.9974 11.1117 11.1117 11.4431 11.4431 11.8119 11.8119 12.2980 12.2980 12.3774 12.3774 12.5594 12.5594 12.8584 12.8584 13.1950 13.1950 13.3604 13.3604 13.6545 13.6545 13.9867 13.9867 14.4891 14.4891 14.5880 14.5880 14.8576 14.8576 15.0298 15.0298 15.3303 15.3303 15.6698 15.6698 15.6987 15.6987 16.0835 16.0835 16.2184 16.2184 16.4153 16.4153 16.7587 16.7587 16.9266 16.9266 17.1533 17.1533 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 0.7854 0.7854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10141 PWs) bands (ev): -71.1733 -71.1733 -71.1733 -71.1733 -71.1727 -71.1727 -71.1727 -71.1727 -39.9904 -39.9904 -39.9903 -39.9903 -39.9880 -39.9880 -39.9877 -39.9877 -35.5707 -35.5707 -35.5618 -35.5618 -35.5501 -35.5501 -35.5492 -35.5492 -35.5053 -35.5053 -35.4987 -35.4987 -35.4924 -35.4924 -35.4848 -35.4848 -35.4468 -35.4468 -35.4389 -35.4389 -35.4350 -35.4350 -35.4307 -35.4307 -14.4736 -14.4736 -14.4683 -14.4683 -14.4310 -14.4310 -14.4218 -14.4218 -14.0001 -14.0001 -13.9979 -13.9979 -13.9354 -13.9354 -13.9331 -13.9331 -13.9251 -13.9251 -13.9192 -13.9192 -13.8922 -13.8922 -13.8876 -13.8876 5.1302 5.1302 5.8020 5.8020 5.9174 5.9174 5.9213 5.9213 8.7216 8.7216 8.7660 8.7660 8.9211 8.9211 9.0557 9.0557 9.4656 9.4656 9.4910 9.4910 9.5859 9.5859 9.7353 9.7353 9.8424 9.8424 9.9479 9.9479 9.9878 9.9878 10.0852 10.0852 10.1588 10.1588 10.2369 10.2369 10.4226 10.4226 10.4821 10.4821 10.6665 10.6665 10.6777 10.6777 10.8599 10.8599 11.1240 11.1240 11.1866 11.1866 11.2769 11.2769 11.5612 11.5612 11.7354 11.7354 11.9409 11.9409 12.2074 12.2074 12.5162 12.5162 12.8937 12.8937 13.1013 13.1013 13.5572 13.5572 13.5956 13.5956 14.0144 14.0144 15.1883 15.1883 15.2127 15.2127 15.3944 15.3944 15.8525 15.8525 15.8769 15.8769 16.0731 16.0731 16.1020 16.1020 16.1099 16.1099 16.3865 16.3865 16.5059 16.5059 16.9783 16.9783 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 0.3234 0.3234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1834 ( 10168 PWs) bands (ev): -71.1733 -71.1733 -71.1733 -71.1733 -71.1727 -71.1727 -71.1727 -71.1727 -39.9904 -39.9904 -39.9903 -39.9903 -39.9879 -39.9879 -39.9877 -39.9877 -35.5687 -35.5687 -35.5642 -35.5642 -35.5502 -35.5502 -35.5494 -35.5494 -35.5061 -35.5061 -35.4992 -35.4992 -35.4894 -35.4894 -35.4840 -35.4840 -35.4475 -35.4475 -35.4440 -35.4440 -35.4325 -35.4325 -35.4292 -35.4292 -14.4725 -14.4725 -14.4699 -14.4699 -14.4287 -14.4287 -14.4241 -14.4241 -13.9991 -13.9991 -13.9979 -13.9979 -13.9420 -13.9420 -13.9379 -13.9379 -13.9195 -13.9195 -13.9126 -13.9126 -13.8928 -13.8928 -13.8889 -13.8889 5.2914 5.2914 5.6247 5.6247 5.9310 5.9310 5.9397 5.9397 8.6048 8.6048 8.6299 8.6299 9.1162 9.1162 9.2223 9.2223 9.3728 9.3728 9.4583 9.4583 9.5418 9.5418 9.6298 9.6298 9.7162 9.7162 9.8455 9.8455 9.9975 9.9975 10.0694 10.0694 10.1567 10.1567 10.2489 10.2489 10.3779 10.3779 10.4312 10.4312 10.5141 10.5141 10.6203 10.6203 10.9910 10.9910 11.1708 11.1708 11.3152 11.3152 11.3269 11.3269 11.7718 11.7718 11.9985 11.9985 12.2596 12.2596 12.3969 12.3969 12.5724 12.5724 12.6742 12.6742 13.1551 13.1551 13.4664 13.4664 13.7105 13.7105 13.9006 13.9006 14.5213 14.5213 14.7709 14.7709 15.5863 15.5863 15.6989 15.6989 16.1450 16.1450 16.2628 16.2628 16.2947 16.2947 16.3274 16.3274 16.4130 16.4130 16.4678 16.4678 16.9854 16.9856 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2073-0.0000 ( 10136 PWs) bands (ev): -71.1733 -71.1733 -71.1733 -71.1733 -71.1727 -71.1727 -71.1727 -71.1727 -39.9903 -39.9903 -39.9903 -39.9903 -39.9879 -39.9879 -39.9877 -39.9877 -35.5691 -35.5691 -35.5611 -35.5611 -35.5513 -35.5513 -35.5493 -35.5493 -35.5046 -35.5046 -35.4997 -35.4997 -35.4930 -35.4930 -35.4863 -35.4863 -35.4426 -35.4426 -35.4380 -35.4380 -35.4367 -35.4367 -35.4325 -35.4325 -14.4611 -14.4611 -14.4549 -14.4549 -14.4397 -14.4397 -14.4316 -14.4316 -13.9821 -13.9821 -13.9811 -13.9811 -13.9480 -13.9480 -13.9427 -13.9427 -13.9266 -13.9266 -13.9149 -13.9149 -13.9054 -13.9054 -13.8984 -13.8984 5.3328 5.3328 5.7203 5.7203 5.8836 5.8836 5.9641 5.9641 8.5639 8.5639 8.5987 8.5987 8.8127 8.8127 8.9274 8.9274 9.5123 9.5123 9.5962 9.5962 9.6492 9.6492 9.6746 9.6746 9.8038 9.8038 9.8631 9.8631 9.9247 9.9247 9.9938 9.9938 10.1463 10.1463 10.2847 10.2847 10.3483 10.3483 10.4142 10.4142 10.5319 10.5319 10.7214 10.7214 11.0627 11.0627 11.1024 11.1024 11.2265 11.2265 11.3265 11.3265 11.5762 11.5762 11.6372 11.6372 12.2450 12.2450 12.5054 12.5054 12.6331 12.6331 12.7474 12.7474 13.4540 13.4540 13.6208 13.6208 13.9128 13.9128 13.9742 13.9742 14.7849 14.7849 14.9621 14.9621 15.0589 15.0589 15.4885 15.4885 16.1436 16.1436 16.3333 16.3333 16.3897 16.3897 16.4951 16.4951 16.6196 16.6196 16.9059 16.9059 16.9170 16.9170 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 0.9988 0.9988 0.9014 0.9014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2073 0.1834 ( 10167 PWs) bands (ev): -71.1734 -71.1734 -71.1733 -71.1733 -71.1727 -71.1727 -71.1727 -71.1727 -39.9903 -39.9903 -39.9903 -39.9903 -39.9879 -39.9879 -39.9878 -39.9878 -35.5664 -35.5664 -35.5612 -35.5612 -35.5540 -35.5540 -35.5514 -35.5514 -35.5026 -35.5026 -35.4977 -35.4977 -35.4926 -35.4926 -35.4876 -35.4876 -35.4432 -35.4432 -35.4416 -35.4416 -35.4341 -35.4341 -35.4319 -35.4319 -14.4600 -14.4600 -14.4570 -14.4570 -14.4374 -14.4374 -14.4334 -14.4334 -13.9823 -13.9823 -13.9817 -13.9817 -13.9475 -13.9475 -13.9435 -13.9435 -13.9250 -13.9250 -13.9177 -13.9177 -13.9026 -13.9026 -13.8987 -13.8987 5.4591 5.4591 5.6875 5.6875 5.8511 5.8511 5.9245 5.9245 8.5536 8.5536 8.6651 8.6651 8.7422 8.7422 8.9798 8.9798 9.4124 9.4124 9.5113 9.5113 9.5680 9.5680 9.6459 9.6459 9.7974 9.7974 9.8397 9.8397 9.9844 9.9844 10.0511 10.0511 10.1371 10.1371 10.2121 10.2121 10.3428 10.3428 10.4154 10.4154 10.5401 10.5401 10.6772 10.6772 10.8506 10.8506 10.9613 10.9613 11.2100 11.2100 11.3476 11.3476 11.6160 11.6160 11.8009 11.8009 12.4904 12.4904 12.6758 12.6758 12.8078 12.8078 13.0591 13.0591 13.4444 13.4444 13.6563 13.6563 13.9939 13.9939 14.0921 14.0921 14.5908 14.5908 14.8108 14.8108 15.1235 15.1235 15.3438 15.3438 16.1798 16.1798 16.2570 16.2570 16.3530 16.3530 16.4949 16.4949 16.6860 16.6860 16.8605 16.8605 16.9592 16.9592 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 0.6830 0.6830 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.0043 ev ! total energy = -1476.02668067 Ry Harris-Foulkes estimate = -1476.02668068 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -639.35415787 Ry hartree contribution = 377.16472317 Ry xc contribution = -218.55306688 Ry ewald contribution = -995.28353519 Ry smearing contrib. (-TS) = -0.00064390 Ry convergence has been achieved in 10 iterations Writing output data file ScSiPd.save init_run : 3.58s CPU 3.98s WALL ( 1 calls) electrons : 119.22s CPU 124.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.67s CPU 2.82s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 100.92s CPU 102.23s WALL ( 11 calls) sum_band : 14.56s CPU 16.48s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.13s WALL ( 11 calls) newd : 3.72s CPU 6.00s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.31s WALL ( 276 calls) cegterg : 95.30s CPU 96.56s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.96s WALL ( 132 calls) addusdens : 3.39s CPU 5.20s WALL ( 11 calls) Called by *egterg: h_psi : 45.90s CPU 46.53s WALL ( 625 calls) s_psi : 9.24s CPU 9.19s WALL ( 625 calls) g_psi : 0.12s CPU 0.13s WALL ( 481 calls) cdiaghg : 28.30s CPU 28.66s WALL ( 601 calls) cegterg:over : 5.26s CPU 5.21s WALL ( 481 calls) cegterg:upda : 4.32s CPU 4.31s WALL ( 481 calls) cegterg:last : 1.57s CPU 1.56s WALL ( 132 calls) cdiaghg:chol : 1.80s CPU 1.89s WALL ( 601 calls) cdiaghg:inve : 1.53s CPU 1.46s WALL ( 601 calls) cdiaghg:para : 2.57s CPU 2.61s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 31.26s CPU 31.84s WALL ( 625 calls) h_psi:vnl : 14.38s CPU 14.42s WALL ( 625 calls) add_vuspsi : 7.60s CPU 7.64s WALL ( 625 calls) General routines calbec : 9.19s CPU 9.18s WALL ( 757 calls) fft : 1.02s CPU 1.02s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 33.42s CPU 33.91s WALL ( 274800 calls) interpolate : 0.11s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 13.13s CPU 13.28s WALL ( 275223 calls) PWSCF : 2m 8.31s CPU 2m15.89s WALL This run was terminated on: 21: 7:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=