Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:38 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 83 45 12 4845 1949 286 Max 84 46 13 4851 1972 291 Sum 2995 1641 453 174533 70605 10375 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 1282.4297 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 55.0000 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)= 7.653390 celldm(2)= 1.598420 celldm(3)= 1.789704 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 1.598420 0.000000 ) a(3) = ( 0.000000 0.000000 1.789704 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.625618 -0.000000 ) b(3) = ( 0.000000 0.000000 0.558752 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) Rh 17.00 102.90550 Rh( 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 ) ( 0.7992099 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8948519 ) 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 ) ( -0.7992099 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8948519 ) 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 ) ( -0.7992099 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8948519 ) 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 ) ( 0.7992099 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8948519 ) 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 0.1862506), wk = 0.0444444 k( 3) = ( 0.0000000 0.2085393 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2085393 0.1862506), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1862506), wk = 0.0888889 k( 7) = ( 0.2000000 0.2085393 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2085393 0.1862506), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1862506), wk = 0.0888889 k( 11) = ( 0.4000000 0.2085393 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2085393 0.1862506), 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: 174533 G-vectors FFT dimensions: ( 50, 80, 90) Smooth grid: 70605 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 504, 154) NL pseudopotentials 1.57 Mb ( 252, 408) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 4848) G-vector shells 0.02 Mb ( 2345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.74 Mb ( 504, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 127.98557, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 15.7 secs total energy = -1343.17985818 Ry Harris-Foulkes estimate = -1344.35176630 Ry estimated scf accuracy < 1.42779576 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.8 total cpu time spent up to now is 31.3 secs total energy = -1338.00289382 Ry Harris-Foulkes estimate = -1347.73421363 Ry estimated scf accuracy < 57.90587784 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.1 total cpu time spent up to now is 47.2 secs total energy = -1344.13618368 Ry Harris-Foulkes estimate = -1344.20158338 Ry estimated scf accuracy < 0.44109624 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.6 secs total energy = -1344.08229441 Ry Harris-Foulkes estimate = -1344.14428258 Ry estimated scf accuracy < 0.32634252 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.2 total cpu time spent up to now is 61.8 secs total energy = -1344.10813738 Ry Harris-Foulkes estimate = -1344.11144212 Ry estimated scf accuracy < 0.02944231 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 4.5 total cpu time spent up to now is 70.9 secs total energy = -1344.10859014 Ry Harris-Foulkes estimate = -1344.11105632 Ry estimated scf accuracy < 0.00951466 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-06, avg # of iterations = 5.9 total cpu time spent up to now is 82.0 secs total energy = -1344.11048859 Ry Harris-Foulkes estimate = -1344.11052015 Ry estimated scf accuracy < 0.00016842 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.6 total cpu time spent up to now is 93.7 secs total energy = -1344.11055289 Ry Harris-Foulkes estimate = -1344.11057212 Ry estimated scf accuracy < 0.00007904 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 2.6 total cpu time spent up to now is 101.0 secs total energy = -1344.11055990 Ry Harris-Foulkes estimate = -1344.11056248 Ry estimated scf accuracy < 0.00000607 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-09, avg # of iterations = 4.5 total cpu time spent up to now is 112.5 secs total energy = -1344.11056352 Ry Harris-Foulkes estimate = -1344.11056397 Ry estimated scf accuracy < 0.00000199 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 1.2 total cpu time spent up to now is 119.0 secs total energy = -1344.11056356 Ry Harris-Foulkes estimate = -1344.11056367 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 4.1 total cpu time spent up to now is 129.6 secs total energy = -1344.11056367 Ry Harris-Foulkes estimate = -1344.11056369 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 1.5 total cpu time spent up to now is 136.8 secs total energy = -1344.11056367 Ry Harris-Foulkes estimate = -1344.11056368 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 4.8 total cpu time spent up to now is 147.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8843 PWs) bands (ev): -63.9832 -63.9832 -63.9831 -63.9831 -63.9742 -63.9742 -63.9742 -63.9742 -34.7222 -34.7222 -34.7177 -34.7177 -34.7151 -34.7151 -34.6944 -34.6944 -34.5954 -34.5954 -34.5826 -34.5826 -34.5629 -34.5629 -34.5520 -34.5520 -30.7218 -30.7218 -30.7209 -30.7209 -30.6934 -30.6934 -30.6927 -30.6927 -30.6795 -30.6795 -30.6778 -30.6778 -30.6294 -30.6294 -30.6294 -30.6294 -13.7343 -13.7343 -13.7105 -13.7105 -13.6937 -13.6937 -13.6523 -13.6523 -13.2565 -13.2565 -13.2369 -13.2369 -13.2181 -13.2181 -13.1981 -13.1981 -13.1525 -13.1525 -13.1478 -13.1478 -13.1374 -13.1374 -13.1347 -13.1347 4.5100 4.5100 6.2626 6.2626 6.2775 6.2775 6.3577 6.3577 9.4908 9.4908 9.7889 9.7889 9.8809 9.8809 9.9289 9.9289 10.0475 10.0475 10.1508 10.1508 10.2031 10.2031 10.4569 10.4569 10.6629 10.6629 10.7487 10.7487 10.9077 10.9077 11.4397 11.4397 11.4454 11.4454 11.6333 11.6333 11.7958 11.7958 11.9323 11.9323 12.0644 12.0644 12.3353 12.3353 12.4180 12.4180 12.5239 12.5239 12.6431 12.6431 12.9597 12.9597 13.2030 13.2030 13.3110 13.3110 14.0004 14.0004 14.2697 14.2697 14.5288 14.5288 14.8864 14.8864 14.9142 14.9142 15.1773 15.1773 15.3645 15.3645 15.6352 15.6352 16.1237 16.1237 16.4227 16.4227 16.6583 16.6583 16.8149 16.8149 16.8216 16.8216 16.8312 16.8312 17.1977 17.1977 17.4506 17.4506 17.5842 17.5843 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 0.8405 0.8405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1863 ( 8818 PWs) bands (ev): -63.9832 -63.9832 -63.9831 -63.9831 -63.9742 -63.9742 -63.9741 -63.9741 -34.7256 -34.7256 -34.7221 -34.7221 -34.7055 -34.7055 -34.6961 -34.6961 -34.5922 -34.5922 -34.5857 -34.5857 -34.5602 -34.5602 -34.5548 -34.5548 -30.7216 -30.7216 -30.7211 -30.7211 -30.6932 -30.6932 -30.6929 -30.6929 -30.6790 -30.6790 -30.6782 -30.6782 -30.6294 -30.6294 -30.6294 -30.6294 -13.7309 -13.7309 -13.7212 -13.7212 -13.6785 -13.6785 -13.6599 -13.6599 -13.2522 -13.2522 -13.2428 -13.2428 -13.2116 -13.2116 -13.2018 -13.2018 -13.1499 -13.1499 -13.1469 -13.1469 -13.1395 -13.1395 -13.1376 -13.1376 4.7986 4.7986 5.5316 5.5316 6.4328 6.4328 6.5246 6.5246 9.6694 9.6694 9.7424 9.7424 9.7753 9.7753 9.9946 9.9946 10.0140 10.0140 10.1816 10.1816 10.3295 10.3295 10.4542 10.4542 10.4674 10.4674 10.8112 10.8112 11.1138 11.1138 11.4027 11.4027 11.4234 11.4234 11.6232 11.6232 11.6867 11.6867 11.8524 11.8524 12.0659 12.0659 12.3034 12.3034 12.4254 12.4254 12.6583 12.6583 12.8590 12.8590 12.9583 12.9583 13.1515 13.1515 13.7454 13.7454 13.8553 13.8553 14.2454 14.2454 14.4833 14.4833 14.6008 14.6008 15.0965 15.0965 15.1087 15.1087 15.2390 15.2390 15.6587 15.6587 15.7016 15.7016 16.3187 16.3187 16.3880 16.3880 16.6815 16.6815 16.9745 16.9745 17.1163 17.1163 17.3095 17.3095 17.3643 17.3643 17.4596 17.4596 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 0.9933 0.9933 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085-0.0000 ( 8827 PWs) bands (ev): -63.9832 -63.9832 -63.9832 -63.9832 -63.9742 -63.9742 -63.9742 -63.9742 -34.7189 -34.7189 -34.7162 -34.7162 -34.7130 -34.7130 -34.7011 -34.7011 -34.5940 -34.5940 -34.5877 -34.5877 -34.5584 -34.5584 -34.5530 -34.5530 -30.7218 -30.7218 -30.7214 -30.7214 -30.6931 -30.6931 -30.6928 -30.6928 -30.6789 -30.6789 -30.6781 -30.6781 -30.6294 -30.6294 -30.6294 -30.6294 -13.7223 -13.7223 -13.7034 -13.7034 -13.6926 -13.6926 -13.6648 -13.6648 -13.2362 -13.2362 -13.2265 -13.2265 -13.2055 -13.2055 -13.2032 -13.2032 -13.1783 -13.1783 -13.1650 -13.1650 -13.1415 -13.1415 -13.1348 -13.1348 4.8646 4.8646 5.7069 5.7069 6.3683 6.3683 6.4302 6.4302 9.2850 9.2850 9.3379 9.3379 9.7949 9.7949 10.0176 10.0176 10.0438 10.0438 10.1456 10.1456 10.1772 10.1772 10.3614 10.3614 10.8147 10.8147 10.9165 10.9165 10.9703 10.9703 11.2256 11.2256 11.4131 11.4131 11.5511 11.5511 12.0320 12.0320 12.1909 12.1909 12.3598 12.3598 12.3792 12.3792 12.4395 12.4395 12.5983 12.5983 12.8234 12.8234 12.8990 12.8990 13.1059 13.1059 13.7143 13.7143 13.8865 13.8865 13.8991 13.8991 14.7084 14.7084 14.8636 14.8636 15.1104 15.1104 15.2025 15.2025 15.4970 15.4970 15.8892 15.8892 16.0433 16.0433 16.4148 16.4148 16.4547 16.4547 16.5883 16.5883 16.7164 16.7164 17.2184 17.2184 17.3919 17.3919 17.4409 17.4409 17.5690 17.5690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085 0.1863 ( 8823 PWs) bands (ev): -63.9832 -63.9832 -63.9832 -63.9832 -63.9742 -63.9742 -63.9742 -63.9742 -34.7226 -34.7226 -34.7209 -34.7209 -34.7052 -34.7052 -34.7003 -34.7003 -34.5922 -34.5922 -34.5890 -34.5890 -34.5575 -34.5575 -34.5548 -34.5548 -30.7217 -30.7217 -30.7215 -30.7215 -30.6930 -30.6930 -30.6929 -30.6929 -30.6787 -30.6787 -30.6783 -30.6783 -30.6294 -30.6294 -30.6294 -30.6294 -13.7193 -13.7193 -13.7114 -13.7114 -13.6822 -13.6822 -13.6698 -13.6698 -13.2334 -13.2334 -13.2284 -13.2284 -13.2040 -13.2040 -13.2027 -13.2027 -13.1765 -13.1765 -13.1699 -13.1699 -13.1399 -13.1399 -13.1367 -13.1367 5.1157 5.1157 5.6484 5.6484 6.1045 6.1045 6.3507 6.3507 9.3595 9.3595 9.4471 9.4471 9.6027 9.6027 9.7569 9.7569 10.1762 10.1762 10.2190 10.2190 10.3206 10.3206 10.3914 10.3914 10.6257 10.6257 10.7653 10.7653 11.2939 11.2939 11.3907 11.3907 11.5128 11.5128 11.6115 11.6115 11.8744 11.8744 12.0998 12.0998 12.2116 12.2116 12.2671 12.2671 12.6437 12.6437 12.7874 12.7874 12.8695 12.8695 13.2030 13.2030 13.3564 13.3564 13.4799 13.4799 14.0846 14.0846 14.1281 14.1281 14.1691 14.1691 14.4874 14.4874 15.1627 15.1627 15.4383 15.4383 15.4922 15.4922 15.6571 15.6571 15.6856 15.6856 16.0443 16.0443 16.4488 16.4488 16.7775 16.7775 16.9940 16.9940 17.0610 17.0610 17.4123 17.4123 17.5037 17.5037 17.5166 17.5166 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 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8828 PWs) bands (ev): -63.9824 -63.9824 -63.9822 -63.9822 -63.9750 -63.9750 -63.9750 -63.9750 -34.7231 -34.7231 -34.7189 -34.7189 -34.7109 -34.7109 -34.6941 -34.6941 -34.5915 -34.5915 -34.5823 -34.5823 -34.5650 -34.5650 -34.5560 -34.5560 -30.7210 -30.7210 -30.7206 -30.7206 -30.7007 -30.7007 -30.7006 -30.7006 -30.6698 -30.6698 -30.6695 -30.6695 -30.6331 -30.6331 -30.6329 -30.6329 -13.7336 -13.7336 -13.7142 -13.7142 -13.6928 -13.6928 -13.6596 -13.6596 -13.2563 -13.2563 -13.2476 -13.2476 -13.2078 -13.2078 -13.2001 -13.2001 -13.1613 -13.1613 -13.1591 -13.1591 -13.1370 -13.1370 -13.1343 -13.1343 4.8579 4.8579 6.3739 6.3739 6.3896 6.3896 6.4290 6.4290 9.5636 9.5636 9.8390 9.8390 9.9091 9.9091 9.9378 9.9378 10.1768 10.1768 10.2652 10.2652 10.3293 10.3293 10.6117 10.6117 10.7347 10.7347 10.9074 10.9074 11.1350 11.1350 11.2120 11.2120 11.2920 11.2920 11.4492 11.4492 11.7202 11.7202 11.9176 11.9176 12.0600 12.0600 12.2021 12.2021 12.3233 12.3233 12.5863 12.5863 12.6179 12.6179 12.8472 12.8472 13.0248 13.0248 13.3872 13.3872 13.7598 13.7598 13.8224 13.8224 14.1924 14.1924 14.5659 14.5659 15.0831 15.0831 15.2226 15.2226 15.2516 15.2516 15.2974 15.2974 16.0308 16.0308 16.3205 16.3205 16.3796 16.3796 16.7194 16.7194 16.9183 16.9183 16.9815 16.9815 17.1473 17.1473 17.2788 17.2788 17.4843 17.4843 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 0.2571 0.2571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1863 ( 8836 PWs) bands (ev): -63.9823 -63.9823 -63.9823 -63.9823 -63.9750 -63.9750 -63.9750 -63.9750 -34.7252 -34.7252 -34.7219 -34.7219 -34.7037 -34.7037 -34.6960 -34.6960 -34.5899 -34.5899 -34.5844 -34.5844 -34.5626 -34.5626 -34.5581 -34.5581 -30.7210 -30.7210 -30.7206 -30.7206 -30.7010 -30.7010 -30.7003 -30.7003 -30.6700 -30.6700 -30.6693 -30.6693 -30.6331 -30.6331 -30.6329 -30.6329 -13.7306 -13.7306 -13.7221 -13.7221 -13.6816 -13.6816 -13.6661 -13.6661 -13.2537 -13.2537 -13.2486 -13.2486 -13.2079 -13.2079 -13.2031 -13.2031 -13.1590 -13.1590 -13.1570 -13.1570 -13.1383 -13.1383 -13.1358 -13.1358 5.1206 5.1206 5.7698 5.7698 6.4930 6.4930 6.5758 6.5758 9.6642 9.6642 9.8406 9.8406 9.9474 9.9474 10.0099 10.0099 10.0837 10.0837 10.1104 10.1104 10.3954 10.3954 10.5070 10.5070 10.7601 10.7601 11.0063 11.0063 11.1490 11.1490 11.2074 11.2074 11.3171 11.3171 11.5008 11.5008 11.5912 11.5912 11.6908 11.6908 12.1334 12.1334 12.2588 12.2588 12.3471 12.3471 12.5752 12.5752 12.8791 12.8791 13.0466 13.0466 13.3546 13.3546 13.4832 13.4832 13.5437 13.5437 13.7334 13.7334 14.2079 14.2079 14.3848 14.3848 14.9433 14.9433 15.0962 15.0962 15.2336 15.2336 15.4001 15.4001 15.8112 15.8112 15.8864 15.8864 16.6829 16.6829 16.8102 16.8102 16.8517 16.8517 17.0782 17.0782 17.2631 17.2631 17.4099 17.4099 17.4492 17.4492 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 k = 0.2000 0.2085-0.0000 ( 8841 PWs) bands (ev): -63.9824 -63.9824 -63.9823 -63.9823 -63.9750 -63.9750 -63.9750 -63.9750 -34.7198 -34.7198 -34.7154 -34.7154 -34.7119 -34.7119 -34.7000 -34.7000 -34.5915 -34.5915 -34.5850 -34.5850 -34.5629 -34.5629 -34.5555 -34.5555 -30.7211 -30.7211 -30.7208 -30.7208 -30.7011 -30.7011 -30.7001 -30.7001 -30.6698 -30.6698 -30.6694 -30.6694 -30.6331 -30.6331 -30.6329 -30.6329 -13.7216 -13.7216 -13.7032 -13.7032 -13.6966 -13.6966 -13.6713 -13.6713 -13.2364 -13.2364 -13.2333 -13.2333 -13.2092 -13.2092 -13.1960 -13.1960 -13.1850 -13.1850 -13.1659 -13.1659 -13.1469 -13.1469 -13.1400 -13.1400 5.1777 5.1777 5.9098 5.9098 6.4594 6.4594 6.5138 6.5138 9.4365 9.4365 9.4969 9.4969 9.6128 9.6128 9.8816 9.8816 10.2489 10.2489 10.3256 10.3256 10.5000 10.5000 10.5854 10.5854 10.7859 10.7859 10.8310 10.8310 11.0533 11.0533 11.0813 11.0813 11.4644 11.4644 11.5774 11.5774 11.7274 11.7274 11.9457 11.9457 12.0665 12.0665 12.1443 12.1443 12.4666 12.4666 12.5252 12.5252 12.8544 12.8544 12.9235 12.9235 13.2274 13.2274 13.3693 13.3693 13.8267 13.8267 14.1840 14.1840 14.4458 14.4458 14.5921 14.5921 14.9433 14.9433 15.0146 15.0146 15.4051 15.4051 15.4843 15.4843 15.8897 15.8897 16.0686 16.0686 16.4856 16.4856 16.5185 16.5185 16.8646 16.8646 17.1754 17.1754 17.2410 17.2410 17.3529 17.3529 17.4526 17.4526 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 0.9996 0.9996 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085 0.1863 ( 8828 PWs) bands (ev): -63.9823 -63.9823 -63.9823 -63.9823 -63.9750 -63.9750 -63.9750 -63.9750 -34.7220 -34.7220 -34.7194 -34.7194 -34.7053 -34.7053 -34.7001 -34.7001 -34.5900 -34.5900 -34.5864 -34.5864 -34.5612 -34.5612 -34.5575 -34.5575 -30.7211 -30.7211 -30.7208 -30.7208 -30.7009 -30.7009 -30.7002 -30.7002 -30.6698 -30.6698 -30.6694 -30.6694 -30.6331 -30.6331 -30.6330 -30.6330 -13.7189 -13.7189 -13.7116 -13.7116 -13.6865 -13.6865 -13.6756 -13.6756 -13.2362 -13.2362 -13.2336 -13.2336 -13.2062 -13.2062 -13.1996 -13.1996 -13.1800 -13.1800 -13.1714 -13.1714 -13.1445 -13.1445 -13.1412 -13.1412 5.4022 5.4022 5.8628 5.8628 6.2519 6.2519 6.4484 6.4484 9.4432 9.4432 9.5591 9.5591 9.6042 9.6042 9.7603 9.7603 10.2440 10.2440 10.3413 10.3413 10.4631 10.4631 10.5785 10.5785 10.7187 10.7187 10.7825 10.7825 11.2051 11.2051 11.2695 11.2695 11.4698 11.4698 11.5568 11.5568 11.6762 11.6762 11.9046 11.9046 12.0463 12.0463 12.2038 12.2038 12.4635 12.4635 12.6266 12.6266 12.9164 12.9164 13.0998 13.0998 13.4085 13.4085 13.5610 13.5610 13.6394 13.6394 13.9782 13.9782 14.2434 14.2434 14.3988 14.3988 14.9361 14.9361 15.1331 15.1331 15.4783 15.4783 15.6211 15.6211 15.9486 15.9486 16.0865 16.0865 16.3063 16.3063 16.5282 16.5282 16.8084 16.8084 17.0217 17.0217 17.0864 17.0864 17.2375 17.2375 17.7643 17.7643 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 k = 0.4000-0.0000-0.0000 ( 8814 PWs) bands (ev): -63.9800 -63.9800 -63.9799 -63.9799 -63.9772 -63.9772 -63.9772 -63.9772 -34.7232 -34.7232 -34.7214 -34.7214 -34.7026 -34.7026 -34.6958 -34.6958 -34.5837 -34.5837 -34.5788 -34.5788 -34.5704 -34.5704 -34.5651 -34.5651 -30.7181 -30.7181 -30.7174 -30.7174 -30.7110 -30.7110 -30.7104 -30.7104 -30.6561 -30.6561 -30.6554 -30.6554 -30.6430 -30.6430 -30.6423 -30.6423 -13.7302 -13.7302 -13.7227 -13.7227 -13.6881 -13.6881 -13.6756 -13.6756 -13.2584 -13.2584 -13.2572 -13.2572 -13.1966 -13.1966 -13.1954 -13.1954 -13.1786 -13.1786 -13.1776 -13.1776 -13.1374 -13.1374 -13.1359 -13.1359 5.7129 5.7129 6.3854 6.3854 6.5426 6.5426 6.5470 6.5470 9.5530 9.5530 9.6428 9.6428 9.7830 9.7830 9.9259 9.9259 10.4226 10.4226 10.5815 10.5815 10.6803 10.6803 10.7225 10.7225 10.9525 10.9525 11.1716 11.1716 11.2733 11.2733 11.4036 11.4036 11.4373 11.4373 11.5702 11.5702 11.8036 11.8036 11.8161 11.8161 12.0234 12.0234 12.0938 12.0938 12.2687 12.2687 12.3043 12.3043 12.3154 12.3154 12.7680 12.7680 12.8664 12.8664 12.9162 12.9162 13.3430 13.3430 13.4701 13.4701 13.6290 13.6290 13.9976 13.9976 14.3198 14.3198 14.5175 14.5175 15.3254 15.3254 15.3981 15.3981 16.2861 16.2861 16.3124 16.3124 16.4659 16.4659 16.6729 16.6729 16.7539 16.7539 16.8603 16.8603 16.9725 16.9725 17.0397 17.0397 17.3416 17.3416 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 0.9237 0.9237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1863 ( 8871 PWs) bands (ev): -63.9801 -63.9801 -63.9800 -63.9800 -63.9772 -63.9772 -63.9772 -63.9772 -34.7236 -34.7236 -34.7225 -34.7225 -34.6999 -34.6999 -34.6967 -34.6967 -34.5844 -34.5844 -34.5804 -34.5804 -34.5682 -34.5682 -34.5653 -34.5653 -30.7182 -30.7182 -30.7174 -30.7174 -30.7112 -30.7112 -30.7103 -30.7103 -30.6563 -30.6563 -30.6553 -30.6553 -30.6430 -30.6430 -30.6423 -30.6423 -13.7287 -13.7287 -13.7250 -13.7250 -13.6851 -13.6851 -13.6788 -13.6788 -13.2574 -13.2574 -13.2559 -13.2559 -13.2038 -13.2038 -13.2026 -13.2026 -13.1718 -13.1718 -13.1709 -13.1709 -13.1380 -13.1380 -13.1366 -13.1366 5.8802 5.8802 6.2186 6.2186 6.5578 6.5578 6.5630 6.5630 9.3728 9.3728 9.4446 9.4446 10.0102 10.0102 10.0893 10.0893 10.4187 10.4187 10.4834 10.4834 10.5571 10.5571 10.6770 10.6770 10.7905 10.7905 10.9697 10.9697 11.2849 11.2849 11.3963 11.3963 11.4999 11.4999 11.6347 11.6347 11.7217 11.7217 11.8597 11.8597 12.0151 12.0151 12.1257 12.1257 12.4502 12.4502 12.5009 12.5009 12.5465 12.5465 12.7532 12.7532 12.9179 12.9179 13.2038 13.2038 13.3541 13.3541 13.4968 13.4968 13.7108 13.7108 13.7980 13.7980 14.4341 14.4341 14.5748 14.5748 15.1804 15.1804 15.2118 15.2118 15.7043 15.7043 15.8578 15.8578 16.6083 16.6083 16.6290 16.6290 17.0850 17.0850 17.1350 17.1350 17.1465 17.1465 17.2316 17.2316 17.3274 17.3274 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 0.9998 0.9998 0.1520 0.1520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085-0.0000 ( 8833 PWs) bands (ev): -63.9800 -63.9800 -63.9800 -63.9800 -63.9772 -63.9772 -63.9772 -63.9772 -34.7192 -34.7192 -34.7167 -34.7167 -34.7067 -34.7067 -34.7010 -34.7010 -34.5847 -34.5847 -34.5766 -34.5766 -34.5725 -34.5725 -34.5636 -34.5636 -30.7182 -30.7182 -30.7174 -30.7174 -30.7112 -30.7112 -30.7102 -30.7102 -30.6560 -30.6560 -30.6556 -30.6556 -30.6429 -30.6429 -30.6425 -30.6425 -13.7178 -13.7178 -13.7091 -13.7091 -13.6966 -13.6966 -13.6855 -13.6855 -13.2414 -13.2414 -13.2386 -13.2386 -13.2100 -13.2100 -13.2001 -13.2001 -13.1817 -13.1817 -13.1712 -13.1712 -13.1536 -13.1536 -13.1498 -13.1498 5.9246 5.9246 6.3335 6.3335 6.4720 6.4720 6.5736 6.5736 9.3751 9.3751 9.4048 9.4048 9.6222 9.6222 9.7725 9.7725 10.6230 10.6230 10.7113 10.7113 10.7579 10.7579 10.7886 10.7886 10.9305 10.9305 11.0217 11.0217 11.1061 11.1061 11.2370 11.2370 11.5729 11.5729 11.6182 11.6182 11.6911 11.6911 11.8181 11.8181 11.8909 11.8909 12.1208 12.1208 12.3296 12.3296 12.4601 12.4601 12.6818 12.6818 12.8132 12.8132 12.8436 12.8436 13.0640 13.0640 13.1324 13.1324 13.6673 13.6673 13.7516 13.7516 13.9588 13.9588 14.4538 14.4538 14.9230 14.9230 15.0420 15.0420 15.2225 15.2225 16.0126 16.0126 16.0877 16.0877 16.2490 16.2490 16.5846 16.5846 16.9350 16.9350 17.1191 17.1191 17.1596 17.1596 17.3127 17.3127 17.5778 17.5779 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2085 0.1863 ( 8837 PWs) bands (ev): -63.9800 -63.9800 -63.9800 -63.9800 -63.9772 -63.9772 -63.9772 -63.9772 -34.7192 -34.7192 -34.7172 -34.7172 -34.7054 -34.7054 -34.7021 -34.7021 -34.5832 -34.5832 -34.5787 -34.5787 -34.5698 -34.5698 -34.5654 -34.5654 -30.7181 -30.7181 -30.7176 -30.7176 -30.7110 -30.7110 -30.7103 -30.7103 -30.6560 -30.6560 -30.6555 -30.6555 -30.6429 -30.6429 -30.6425 -30.6425 -13.7164 -13.7164 -13.7124 -13.7124 -13.6931 -13.6931 -13.6878 -13.6878 -13.2419 -13.2419 -13.2403 -13.2403 -13.2068 -13.2068 -13.2022 -13.2022 -13.1795 -13.1795 -13.1748 -13.1748 -13.1511 -13.1511 -13.1493 -13.1493 6.0544 6.0544 6.2897 6.2897 6.4577 6.4577 6.5363 6.5363 9.3326 9.3326 9.4348 9.4348 9.5614 9.5614 9.8273 9.8273 10.5289 10.5289 10.5717 10.5717 10.6713 10.6713 10.7503 10.7503 10.9290 10.9290 10.9674 10.9674 11.1885 11.1885 11.3110 11.3110 11.4975 11.4975 11.5975 11.5975 11.7194 11.7194 11.8234 11.8234 11.9196 11.9196 12.0822 12.0822 12.2770 12.2770 12.3956 12.3956 12.6291 12.6291 12.7374 12.7374 12.9256 12.9256 13.0691 13.0691 13.6196 13.6196 13.7750 13.7750 13.8629 13.8629 14.0219 14.0219 14.6645 14.6645 15.0083 15.0083 15.0699 15.0699 15.2185 15.2185 15.7695 15.7695 15.9892 15.9892 16.2321 16.2321 16.4756 16.4756 16.9488 16.9488 17.0543 17.0543 17.1728 17.1728 17.2732 17.2732 17.6531 17.6531 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.5514 ev ! total energy = -1344.11056368 Ry Harris-Foulkes estimate = -1344.11056368 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -512.03372841 Ry hartree contribution = 315.07359109 Ry xc contribution = -214.18275230 Ry ewald contribution = -932.96744375 Ry smearing contrib. (-TS) = -0.00023031 Ry convergence has been achieved in 14 iterations Writing output data file ScSiRh.save init_run : 3.35s CPU 3.69s WALL ( 1 calls) electrons : 135.82s CPU 140.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.53s CPU 2.64s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 116.57s CPU 118.00s WALL ( 14 calls) sum_band : 15.49s CPU 16.82s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.11s WALL ( 15 calls) newd : 3.70s CPU 5.62s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.34s WALL ( 348 calls) cegterg : 110.28s CPU 111.64s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.48s WALL ( 168 calls) addusdens : 2.74s CPU 3.96s WALL ( 14 calls) Called by *egterg: h_psi : 52.56s CPU 53.26s WALL ( 800 calls) s_psi : 10.72s CPU 10.74s WALL ( 800 calls) g_psi : 0.15s CPU 0.14s WALL ( 620 calls) cdiaghg : 33.03s CPU 33.67s WALL ( 788 calls) cegterg:over : 5.52s CPU 5.56s WALL ( 620 calls) cegterg:upda : 4.78s CPU 4.76s WALL ( 620 calls) cegterg:last : 2.23s CPU 2.20s WALL ( 179 calls) cdiaghg:chol : 2.12s CPU 2.19s WALL ( 788 calls) cdiaghg:inve : 1.60s CPU 1.68s WALL ( 788 calls) cdiaghg:para : 3.10s CPU 3.16s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 36.06s CPU 36.63s WALL ( 800 calls) h_psi:vnl : 16.27s CPU 16.38s WALL ( 800 calls) add_vuspsi : 8.76s CPU 8.85s WALL ( 800 calls) General routines calbec : 10.24s CPU 10.23s WALL ( 968 calls) fft : 0.94s CPU 0.98s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 39.18s CPU 39.75s WALL ( 336528 calls) interpolate : 0.08s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 15.21s CPU 15.32s WALL ( 337093 calls) PWSCF : 2m24.40s CPU 2m31.74s WALL This run was terminated on: 21:12: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=