Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:17 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 84 46 12 5032 2028 292 Max 85 47 13 5037 2049 299 Sum 3055 1669 461 181239 73349 10667 bravais-lattice index = 14 lattice parameter (alat) = 7.7706 a.u. unit-cell volume = 1331.4136 (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)= 7.770553 celldm(2)= 1.580010 celldm(3)= 1.795963 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 1.580010 0.000000 ) a(3) = ( 0.000000 0.000000 1.795963 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.632907 -0.000000 ) b(3) = ( 0.000000 0.000000 0.556804 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 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 Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( 0.7900049 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8979815 ) 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 ) ( -0.7900049 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8979815 ) 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 ) ( -0.7900049 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8979815 ) 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 ) ( 0.7900049 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8979815 ) 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 0.1856014), wk = 0.0444444 k( 3) = ( 0.0000000 0.2109692 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2109692 0.1856014), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1856014), wk = 0.0888889 k( 7) = ( 0.2000000 0.2109692 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2109692 0.1856014), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1856014), wk = 0.0888889 k( 11) = ( 0.4000000 0.2109692 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2109692 0.1856014), 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: 181239 G-vectors FFT dimensions: ( 50, 80, 90) Smooth grid: 73349 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 530, 154) NL pseudopotentials 1.33 Mb ( 265, 328) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 5035) G-vector shells 0.02 Mb ( 2527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 530, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.54 Mb ( 328, 2, 154) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.98497, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.5 secs total energy = -1344.15235088 Ry Harris-Foulkes estimate = -1345.75500756 Ry estimated scf accuracy < 1.91890221 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 5.7 total cpu time spent up to now is 28.5 secs total energy = -1336.86302240 Ry Harris-Foulkes estimate = -1351.07512366 Ry estimated scf accuracy < 90.32636241 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 5.1 total cpu time spent up to now is 43.8 secs total energy = -1345.49405503 Ry Harris-Foulkes estimate = -1345.61297571 Ry estimated scf accuracy < 0.60135808 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 49.7 secs total energy = -1345.40900534 Ry Harris-Foulkes estimate = -1345.51308323 Ry estimated scf accuracy < 0.48986640 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 58.0 secs total energy = -1345.44400104 Ry Harris-Foulkes estimate = -1345.45390092 Ry estimated scf accuracy < 0.07410669 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 4.1 total cpu time spent up to now is 65.5 secs total energy = -1345.43914804 Ry Harris-Foulkes estimate = -1345.44730937 Ry estimated scf accuracy < 0.02770253 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 6.0 total cpu time spent up to now is 77.4 secs total energy = -1345.44617813 Ry Harris-Foulkes estimate = -1345.44682983 Ry estimated scf accuracy < 0.00314448 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 1.5 total cpu time spent up to now is 83.6 secs total energy = -1345.44619094 Ry Harris-Foulkes estimate = -1345.44636756 Ry estimated scf accuracy < 0.00074795 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-07, avg # of iterations = 4.1 total cpu time spent up to now is 92.1 secs total energy = -1345.44636964 Ry Harris-Foulkes estimate = -1345.44638043 Ry estimated scf accuracy < 0.00004605 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 4.2 total cpu time spent up to now is 101.5 secs total energy = -1345.44638057 Ry Harris-Foulkes estimate = -1345.44638290 Ry estimated scf accuracy < 0.00001373 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 107.5 secs total energy = -1345.44637875 Ry Harris-Foulkes estimate = -1345.44638103 Ry estimated scf accuracy < 0.00000675 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-09, avg # of iterations = 4.2 total cpu time spent up to now is 115.6 secs total energy = -1345.44637997 Ry Harris-Foulkes estimate = -1345.44638000 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-11, avg # of iterations = 4.7 total cpu time spent up to now is 129.9 secs total energy = -1345.44638004 Ry Harris-Foulkes estimate = -1345.44638005 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 135.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9179 PWs) bands (ev): -64.2319 -64.2319 -64.2317 -64.2317 -64.2283 -64.2283 -64.2283 -64.2283 -35.3010 -35.3010 -35.2977 -35.2977 -35.2897 -35.2897 -35.2788 -35.2788 -34.8485 -34.8485 -34.8448 -34.8448 -34.8342 -34.8342 -34.8321 -34.8321 -30.9620 -30.9620 -30.9614 -30.9614 -30.9559 -30.9559 -30.9547 -30.9547 -30.9477 -30.9477 -30.9465 -30.9465 -30.9166 -30.9166 -30.9159 -30.9159 -14.3114 -14.3114 -14.2960 -14.2960 -14.2676 -14.2676 -14.2374 -14.2374 -13.8357 -13.8357 -13.8219 -13.8219 -13.7855 -13.7855 -13.7656 -13.7656 -13.7359 -13.7359 -13.7315 -13.7315 -13.7226 -13.7226 -13.7202 -13.7202 3.4861 3.4861 5.0608 5.0608 5.1032 5.1032 5.1424 5.1424 9.0386 9.0386 9.3918 9.3918 9.6030 9.6030 9.7052 9.7052 9.7485 9.7485 9.8203 9.8203 9.9486 9.9486 10.2571 10.2571 10.6062 10.6062 10.7609 10.7609 10.8587 10.8587 11.1100 11.1100 11.2242 11.2242 11.2576 11.2576 11.3313 11.3313 11.5507 11.5507 11.9100 11.9100 11.9143 11.9143 12.0702 12.0702 12.1750 12.1750 12.3615 12.3615 12.5369 12.5369 12.6161 12.6161 13.1792 13.1792 13.5203 13.5203 13.9710 13.9710 14.0868 14.0868 14.1507 14.1507 14.4271 14.4271 14.9112 14.9112 14.9246 14.9246 15.2341 15.2341 15.8412 15.8412 16.0618 16.0618 16.0695 16.0695 16.2276 16.2276 16.3446 16.3446 16.4277 16.4277 16.7444 16.7444 16.8986 16.8986 16.9985 16.9985 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 0.9999 0.9999 0.7639 0.7639 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1856 ( 9163 PWs) bands (ev): -64.2318 -64.2318 -64.2317 -64.2317 -64.2283 -64.2283 -64.2283 -64.2283 -35.3010 -35.3010 -35.2999 -35.2999 -35.2856 -35.2856 -35.2806 -35.2806 -34.8477 -34.8477 -34.8458 -34.8458 -34.8336 -34.8336 -34.8326 -34.8326 -30.9618 -30.9618 -30.9615 -30.9615 -30.9556 -30.9556 -30.9550 -30.9550 -30.9474 -30.9474 -30.9468 -30.9468 -30.9164 -30.9164 -30.9160 -30.9160 -14.3088 -14.3088 -14.3018 -14.3018 -14.2580 -14.2580 -14.2435 -14.2435 -13.8325 -13.8325 -13.8257 -13.8257 -13.7800 -13.7800 -13.7700 -13.7700 -13.7330 -13.7330 -13.7306 -13.7306 -13.7243 -13.7243 -13.7231 -13.7231 3.7525 3.7525 4.4228 4.4228 5.2117 5.2117 5.3008 5.3008 9.2758 9.2758 9.4666 9.4666 9.5072 9.5072 9.6669 9.6669 9.6937 9.6937 9.9247 9.9247 10.0643 10.0643 10.1955 10.1955 10.3170 10.3170 10.6583 10.6583 11.0291 11.0291 11.0977 11.0977 11.2072 11.2072 11.2690 11.2690 11.3303 11.3303 11.5383 11.5383 11.8554 11.8554 11.9028 11.9028 12.1663 12.1663 12.2923 12.2923 12.4208 12.4208 12.6891 12.6891 12.7950 12.7950 13.3083 13.3083 13.4720 13.4720 13.7718 13.7718 14.0446 14.0446 14.2757 14.2757 14.4689 14.4689 14.6451 14.6451 14.8379 14.8379 15.2536 15.2536 15.2992 15.2992 15.8285 15.8285 15.9580 15.9580 16.2754 16.2754 16.3598 16.3598 16.5849 16.5849 16.7853 16.7853 16.8197 16.8197 16.9204 16.9204 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2110-0.0000 ( 9169 PWs) bands (ev): -64.2318 -64.2318 -64.2317 -64.2317 -64.2283 -64.2283 -64.2283 -64.2283 -35.2982 -35.2982 -35.2933 -35.2933 -35.2921 -35.2921 -35.2835 -35.2835 -34.8481 -34.8481 -34.8463 -34.8463 -34.8332 -34.8332 -34.8321 -34.8321 -30.9619 -30.9619 -30.9616 -30.9616 -30.9557 -30.9557 -30.9552 -30.9552 -30.9473 -30.9473 -30.9467 -30.9467 -30.9164 -30.9164 -30.9160 -30.9160 -14.2984 -14.2984 -14.2810 -14.2810 -14.2747 -14.2747 -14.2499 -14.2499 -13.8151 -13.8151 -13.8055 -13.8055 -13.7793 -13.7793 -13.7746 -13.7746 -13.7600 -13.7600 -13.7473 -13.7473 -13.7273 -13.7273 -13.7196 -13.7196 3.8140 3.8140 4.5769 4.5769 5.1735 5.1735 5.2066 5.2066 8.8674 8.8674 9.0119 9.0119 9.5352 9.5352 9.7662 9.7662 9.7770 9.7770 9.8558 9.8558 9.9179 9.9179 10.1280 10.1280 10.6183 10.6183 10.7015 10.7015 10.8030 10.8030 10.9255 10.9255 11.2391 11.2391 11.2725 11.2725 11.6261 11.6261 11.7818 11.7818 11.9043 11.9043 12.0273 12.0273 12.1498 12.1498 12.2516 12.2516 12.4116 12.4116 12.4530 12.4530 12.9492 12.9492 13.2455 13.2455 13.3493 13.3493 13.7423 13.7423 14.5090 14.5090 14.5167 14.5167 14.7500 14.7500 14.8397 14.8397 14.9917 14.9917 15.4641 15.4641 15.6585 15.6585 15.8508 15.8508 15.9795 15.9795 16.1815 16.1815 16.2989 16.2989 16.6682 16.6682 16.8193 16.8193 16.9184 16.9184 16.9568 16.9568 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 0.2110 0.1856 ( 9175 PWs) bands (ev): -64.2318 -64.2318 -64.2317 -64.2317 -64.2283 -64.2283 -64.2283 -64.2283 -35.2983 -35.2983 -35.2969 -35.2969 -35.2876 -35.2876 -35.2843 -35.2843 -34.8476 -34.8476 -34.8467 -34.8467 -34.8330 -34.8330 -34.8324 -34.8324 -30.9618 -30.9618 -30.9617 -30.9617 -30.9555 -30.9555 -30.9552 -30.9552 -30.9472 -30.9472 -30.9470 -30.9470 -30.9163 -30.9163 -30.9161 -30.9161 -14.2959 -14.2959 -14.2889 -14.2889 -14.2648 -14.2648 -14.2542 -14.2542 -13.8128 -13.8128 -13.8081 -13.8081 -13.7764 -13.7764 -13.7742 -13.7742 -13.7587 -13.7587 -13.7523 -13.7523 -13.7252 -13.7252 -13.7216 -13.7216 4.0452 4.0452 4.5320 4.5320 4.9239 4.9239 5.1441 5.1441 9.0478 9.0478 9.0902 9.0902 9.2993 9.2993 9.4768 9.4768 9.9181 9.9181 9.9843 9.9843 10.0784 10.0784 10.1392 10.1392 10.4314 10.4314 10.5872 10.5872 10.8978 10.8978 11.0385 11.0385 11.2727 11.2727 11.3242 11.3242 11.5336 11.5336 11.7927 11.7927 11.9087 11.9087 12.0860 12.0860 12.1897 12.1897 12.3246 12.3246 12.4921 12.4921 12.8415 12.8415 13.0537 13.0537 13.2981 13.2981 13.6580 13.6580 13.7149 13.7149 13.7522 13.7522 14.1368 14.1368 14.8702 14.8702 14.9450 14.9450 15.1527 15.1527 15.2447 15.2447 15.2848 15.2848 15.5775 15.5775 15.9990 15.9990 16.2789 16.2789 16.4990 16.4990 16.5427 16.5427 16.8701 16.8701 16.9923 16.9923 17.0041 17.0042 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 0.0756 0.0756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9152 PWs) bands (ev): -64.2315 -64.2315 -64.2313 -64.2313 -64.2286 -64.2286 -64.2286 -64.2286 -35.3007 -35.3007 -35.2981 -35.2981 -35.2877 -35.2877 -35.2789 -35.2789 -34.8469 -34.8469 -34.8448 -34.8448 -34.8353 -34.8353 -34.8340 -34.8340 -30.9628 -30.9628 -30.9626 -30.9626 -30.9595 -30.9595 -30.9586 -30.9586 -30.9421 -30.9421 -30.9414 -30.9414 -30.9190 -30.9190 -30.9184 -30.9184 -14.3109 -14.3109 -14.2983 -14.2983 -14.2673 -14.2673 -14.2429 -14.2429 -13.8354 -13.8354 -13.8271 -13.8271 -13.7810 -13.7810 -13.7673 -13.7673 -13.7439 -13.7439 -13.7393 -13.7393 -13.7225 -13.7225 -13.7209 -13.7209 3.8030 3.8030 5.1557 5.1557 5.1879 5.1879 5.2065 5.2065 9.2482 9.2482 9.4381 9.4381 9.6388 9.6388 9.6668 9.6668 9.9173 9.9173 9.9565 9.9565 10.0168 10.0168 10.4818 10.4818 10.5262 10.5262 10.6663 10.6663 10.8422 10.8422 11.0341 11.0341 11.0681 11.0681 11.1511 11.1511 11.4077 11.4077 11.6003 11.6003 11.7322 11.7322 11.8092 11.8092 12.1969 12.1969 12.2821 12.2821 12.3403 12.3403 12.4901 12.4901 12.5576 12.5576 12.9054 12.9054 13.3242 13.3242 13.4487 13.4487 13.7938 13.7938 14.0391 14.0391 14.2797 14.2797 14.8492 14.8492 14.9117 14.9117 14.9842 14.9842 15.4252 15.4252 15.7888 15.7888 15.9941 15.9941 16.2821 16.2821 16.5329 16.5329 16.5555 16.5555 16.5928 16.5928 16.7077 16.7077 16.9746 16.9746 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1856 ( 9158 PWs) bands (ev): -64.2314 -64.2314 -64.2314 -64.2314 -64.2286 -64.2286 -64.2286 -64.2286 -35.3007 -35.3007 -35.2996 -35.2996 -35.2847 -35.2847 -35.2805 -35.2805 -34.8466 -34.8466 -34.8452 -34.8452 -34.8349 -34.8349 -34.8343 -34.8343 -30.9629 -30.9629 -30.9625 -30.9625 -30.9593 -30.9593 -30.9588 -30.9588 -30.9420 -30.9420 -30.9414 -30.9414 -30.9189 -30.9189 -30.9185 -30.9185 -14.3087 -14.3087 -14.3028 -14.3028 -14.2599 -14.2599 -14.2482 -14.2482 -13.8332 -13.8332 -13.8288 -13.8288 -13.7789 -13.7789 -13.7720 -13.7720 -13.7403 -13.7403 -13.7379 -13.7379 -13.7238 -13.7238 -13.7226 -13.7226 4.0435 4.0435 4.6312 4.6312 5.2620 5.2620 5.3381 5.3381 9.3338 9.3338 9.5362 9.5362 9.5952 9.5952 9.7479 9.7479 9.8354 9.8354 9.8609 9.8609 10.0637 10.0637 10.3009 10.3009 10.5182 10.5182 10.7845 10.7845 10.8725 10.8725 10.9319 10.9319 11.0654 11.0654 11.2218 11.2218 11.2831 11.2831 11.5252 11.5252 11.8271 11.8271 11.9568 11.9568 12.0878 12.0878 12.2800 12.2800 12.5421 12.5421 12.6314 12.6314 12.9980 12.9980 13.0578 13.0578 13.1292 13.1292 13.2534 13.2534 13.8325 13.8325 13.8983 13.8983 14.4903 14.4903 14.5377 14.5377 14.7386 14.7386 15.0285 15.0285 15.2142 15.2142 15.4039 15.4039 16.2147 16.2147 16.3495 16.3495 16.4558 16.4558 16.6083 16.6083 16.7422 16.7422 16.7949 16.7949 16.9132 16.9132 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 0.2110-0.0000 ( 9179 PWs) bands (ev): -64.2314 -64.2314 -64.2314 -64.2314 -64.2286 -64.2286 -64.2286 -64.2286 -35.2976 -35.2976 -35.2935 -35.2935 -35.2908 -35.2908 -35.2836 -35.2836 -34.8470 -34.8470 -34.8454 -34.8454 -34.8353 -34.8353 -34.8334 -34.8334 -30.9628 -30.9628 -30.9626 -30.9626 -30.9600 -30.9600 -30.9581 -30.9581 -30.9423 -30.9423 -30.9413 -30.9413 -30.9189 -30.9189 -30.9185 -30.9185 -14.2979 -14.2979 -14.2831 -14.2831 -14.2754 -14.2754 -14.2547 -14.2547 -13.8150 -13.8150 -13.8104 -13.8104 -13.7792 -13.7792 -13.7728 -13.7728 -13.7653 -13.7653 -13.7478 -13.7478 -13.7324 -13.7324 -13.7247 -13.7247 4.0964 4.0964 4.7527 4.7527 5.2464 5.2464 5.2798 5.2798 9.1424 9.1424 9.1574 9.1574 9.2891 9.2891 9.6015 9.6015 10.0024 10.0024 10.0345 10.0345 10.1400 10.1400 10.3294 10.3294 10.4708 10.4708 10.5839 10.5839 10.8377 10.8377 10.8650 10.8650 11.2585 11.2585 11.2847 11.2847 11.3591 11.3591 11.5933 11.5933 11.7159 11.7159 11.7954 11.7954 12.2101 12.2101 12.2579 12.2579 12.4129 12.4129 12.5573 12.5573 12.9655 12.9655 13.0845 13.0845 13.3969 13.3969 13.7686 13.7686 14.0841 14.0841 14.1741 14.1741 14.5042 14.5042 14.6338 14.6338 14.9758 14.9758 15.1276 15.1276 15.3676 15.3676 15.6092 15.6092 16.0386 16.0386 16.0621 16.0621 16.4087 16.4087 16.6327 16.6327 16.7344 16.7344 16.7535 16.7535 16.8621 16.8621 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 0.7983 0.7983 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2110 0.1856 ( 9153 PWs) bands (ev): -64.2314 -64.2314 -64.2314 -64.2314 -64.2286 -64.2286 -64.2286 -64.2286 -35.2975 -35.2975 -35.2961 -35.2961 -35.2875 -35.2875 -35.2845 -35.2845 -34.8466 -34.8466 -34.8458 -34.8458 -34.8348 -34.8348 -34.8338 -34.8338 -30.9628 -30.9628 -30.9626 -30.9626 -30.9595 -30.9595 -30.9585 -30.9585 -30.9421 -30.9421 -30.9415 -30.9415 -30.9188 -30.9188 -30.9186 -30.9186 -14.2957 -14.2957 -14.2896 -14.2896 -14.2674 -14.2674 -14.2583 -14.2583 -13.8141 -13.8141 -13.8114 -13.8114 -13.7779 -13.7779 -13.7741 -13.7741 -13.7612 -13.7612 -13.7530 -13.7530 -13.7296 -13.7296 -13.7262 -13.7262 4.3013 4.3013 4.7176 4.7176 5.0513 5.0513 5.2256 5.2256 9.1361 9.1361 9.2273 9.2273 9.2615 9.2615 9.4383 9.4383 9.9952 9.9952 10.1211 10.1211 10.2134 10.2134 10.2568 10.2568 10.4964 10.4964 10.5503 10.5503 10.8203 10.8203 10.8859 10.8859 11.2402 11.2402 11.3032 11.3032 11.4051 11.4051 11.6780 11.6780 11.7932 11.7932 11.9657 11.9657 12.1366 12.1366 12.3377 12.3377 12.4855 12.4855 12.6420 12.6420 13.0321 13.0321 13.2018 13.2018 13.2982 13.2982 13.6159 13.6159 13.8950 13.8950 13.9821 13.9821 14.4519 14.4519 14.6841 14.6841 15.1286 15.1286 15.2451 15.2451 15.3891 15.3891 15.5827 15.5827 15.8937 15.8937 16.1099 16.1099 16.3075 16.3075 16.5091 16.5091 16.6375 16.6375 16.7540 16.7540 17.1412 17.1412 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 0.9999 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 k = 0.4000-0.0000-0.0000 ( 9184 PWs) bands (ev): -64.2306 -64.2306 -64.2305 -64.2305 -64.2294 -64.2294 -64.2294 -64.2294 -35.3001 -35.3001 -35.2991 -35.2991 -35.2836 -35.2836 -35.2802 -35.2802 -34.8435 -34.8435 -34.8433 -34.8433 -34.8386 -34.8386 -34.8378 -34.8378 -30.9643 -30.9643 -30.9637 -30.9637 -30.9632 -30.9632 -30.9625 -30.9625 -30.9335 -30.9335 -30.9332 -30.9332 -30.9253 -30.9253 -30.9248 -30.9248 -14.3087 -14.3087 -14.3038 -14.3038 -14.2642 -14.2642 -14.2551 -14.2551 -13.8359 -13.8359 -13.8340 -13.8340 -13.7729 -13.7729 -13.7667 -13.7667 -13.7583 -13.7583 -13.7533 -13.7533 -13.7235 -13.7235 -13.7225 -13.7225 4.5682 4.5682 5.1640 5.1640 5.3066 5.3066 5.3098 5.3098 9.2471 9.2471 9.2769 9.2769 9.4903 9.4903 9.5278 9.5278 10.2594 10.2594 10.3161 10.3161 10.4121 10.4121 10.4431 10.4431 10.6571 10.6571 10.7785 10.7785 10.8444 10.8444 11.1034 11.1034 11.2827 11.2827 11.3484 11.3484 11.5781 11.5781 11.6786 11.6786 11.7730 11.7730 11.9025 11.9025 12.0237 12.0237 12.0652 12.0652 12.1172 12.1172 12.3305 12.3305 12.4835 12.4835 12.5845 12.5845 12.8728 12.8728 13.0606 13.0606 13.1818 13.1818 13.5151 13.5151 13.7374 13.7374 14.0477 14.0477 14.5259 14.5259 14.8342 14.8342 15.7234 15.7234 15.8956 15.8956 15.9971 15.9971 16.0981 16.0981 16.3111 16.3111 16.3854 16.3854 16.5293 16.5293 16.5449 16.5449 16.7815 16.7815 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 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1856 ( 9179 PWs) bands (ev): -64.2305 -64.2305 -64.2305 -64.2305 -64.2294 -64.2294 -64.2294 -64.2294 -35.3000 -35.3000 -35.2995 -35.2995 -35.2826 -35.2826 -35.2809 -35.2809 -34.8441 -34.8441 -34.8431 -34.8431 -34.8383 -34.8383 -34.8376 -34.8376 -30.9643 -30.9643 -30.9638 -30.9638 -30.9630 -30.9630 -30.9626 -30.9626 -30.9338 -30.9338 -30.9329 -30.9329 -30.9253 -30.9253 -30.9248 -30.9248 -14.3077 -14.3077 -14.3052 -14.3052 -14.2620 -14.2620 -14.2574 -14.2574 -13.8349 -13.8349 -13.8336 -13.8336 -13.7771 -13.7771 -13.7747 -13.7747 -13.7502 -13.7502 -13.7487 -13.7487 -13.7243 -13.7243 -13.7234 -13.7234 4.7155 4.7155 5.0156 5.0156 5.3134 5.3134 5.3160 5.3160 8.9764 8.9764 9.0332 9.0332 9.7700 9.7700 9.7977 9.7977 10.1826 10.1826 10.2168 10.2168 10.2953 10.2953 10.4652 10.4652 10.5086 10.5086 10.7236 10.7236 11.0432 11.0432 11.1430 11.1430 11.2888 11.2888 11.4289 11.4289 11.4882 11.4882 11.5421 11.5421 11.7238 11.7238 11.8798 11.8798 12.1350 12.1350 12.1793 12.1793 12.2575 12.2575 12.4551 12.4551 12.6046 12.6046 12.7889 12.7889 12.9849 12.9849 13.0468 13.0468 13.1996 13.1996 13.3749 13.3749 13.8488 13.8488 14.0665 14.0665 14.5666 14.5666 14.6840 14.6840 15.1580 15.1580 15.3455 15.3455 16.1026 16.1026 16.1622 16.1622 16.5574 16.5574 16.5946 16.5946 16.6501 16.6501 16.6977 16.6977 16.7845 16.7845 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 0.9350 0.9350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2110-0.0000 ( 9191 PWs) bands (ev): -64.2305 -64.2305 -64.2305 -64.2305 -64.2295 -64.2295 -64.2294 -64.2294 -35.2961 -35.2961 -35.2945 -35.2945 -35.2877 -35.2877 -35.2848 -35.2848 -34.8443 -34.8443 -34.8422 -34.8422 -34.8396 -34.8396 -34.8371 -34.8371 -30.9644 -30.9644 -30.9636 -30.9636 -30.9635 -30.9635 -30.9621 -30.9621 -30.9337 -30.9337 -30.9330 -30.9330 -30.9253 -30.9253 -30.9248 -30.9248 -14.2955 -14.2955 -14.2896 -14.2896 -14.2732 -14.2732 -14.2652 -14.2652 -13.8170 -13.8170 -13.8160 -13.8160 -13.7815 -13.7815 -13.7758 -13.7758 -13.7617 -13.7617 -13.7523 -13.7523 -13.7384 -13.7384 -13.7343 -13.7343 4.7583 4.7583 5.1210 5.1210 5.2416 5.2416 5.3324 5.3324 9.0713 9.0713 9.0839 9.0839 9.2898 9.2898 9.4225 9.4225 10.2837 10.2837 10.4249 10.4249 10.4503 10.4503 10.5376 10.5376 10.6262 10.6262 10.6732 10.6732 10.7594 10.7594 10.8239 10.8239 11.3369 11.3369 11.3952 11.3952 11.4606 11.4606 11.6111 11.6111 11.6764 11.6764 11.8210 11.8210 12.0925 12.0925 12.2064 12.2064 12.3129 12.3129 12.4582 12.4582 12.4998 12.4998 12.6745 12.6745 12.9173 12.9173 13.2751 13.2751 13.4014 13.4014 13.5052 13.5052 14.0037 14.0037 14.5323 14.5323 14.5703 14.5703 14.8216 14.8216 15.4075 15.4075 15.5190 15.5190 15.6516 15.6516 16.1000 16.1000 16.4055 16.4055 16.6314 16.6314 16.6407 16.6407 16.8143 16.8143 16.9986 16.9986 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2110 0.1856 ( 9170 PWs) bands (ev): -64.2305 -64.2305 -64.2305 -64.2305 -64.2294 -64.2294 -64.2294 -64.2294 -35.2959 -35.2959 -35.2951 -35.2951 -35.2868 -35.2868 -35.2853 -35.2853 -34.8439 -34.8439 -34.8427 -34.8427 -34.8389 -34.8389 -34.8376 -34.8376 -30.9643 -30.9643 -30.9638 -30.9638 -30.9631 -30.9631 -30.9624 -30.9624 -30.9337 -30.9337 -30.9331 -30.9331 -30.9252 -30.9252 -30.9249 -30.9249 -14.2944 -14.2944 -14.2915 -14.2915 -14.2709 -14.2709 -14.2670 -14.2670 -13.8174 -13.8174 -13.8165 -13.8165 -13.7802 -13.7802 -13.7774 -13.7774 -13.7593 -13.7593 -13.7552 -13.7552 -13.7362 -13.7362 -13.7344 -13.7344 4.8730 4.8730 5.0822 5.0822 5.2256 5.2256 5.2933 5.2933 8.9617 8.9617 9.0388 9.0388 9.2285 9.2285 9.4656 9.4656 10.2389 10.2389 10.2983 10.2983 10.3914 10.3914 10.4583 10.4583 10.6530 10.6530 10.7161 10.7161 10.9051 10.9051 11.0299 11.0299 11.3092 11.3092 11.3597 11.3597 11.4717 11.4717 11.5719 11.5719 11.6966 11.6966 11.8640 11.8640 12.0028 12.0028 12.1036 12.1036 12.2922 12.2922 12.3716 12.3716 12.5483 12.5483 12.6747 12.6747 13.2705 13.2705 13.3748 13.3748 13.4460 13.4460 13.6441 13.6441 14.1766 14.1766 14.4936 14.4936 14.7146 14.7146 14.8725 14.8725 15.2059 15.2059 15.3999 15.3999 15.6894 15.6894 15.9691 15.9691 16.4603 16.4603 16.5521 16.5521 16.6745 16.6745 16.7821 16.7821 17.0540 17.0540 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.1028 ev ! total energy = -1345.44638004 Ry Harris-Foulkes estimate = -1345.44638005 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -520.11208746 Ry hartree contribution = 317.35271973 Ry xc contribution = -216.18668039 Ry ewald contribution = -926.50008599 Ry smearing contrib. (-TS) = -0.00024594 Ry convergence has been achieved in 14 iterations Writing output data file ScGeRh.save init_run : 2.94s CPU 3.12s WALL ( 1 calls) electrons : 126.70s CPU 130.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.44s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 110.49s CPU 111.52s WALL ( 14 calls) sum_band : 13.43s CPU 14.71s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.12s WALL ( 15 calls) newd : 2.65s CPU 4.06s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 348 calls) cegterg : 104.70s CPU 105.70s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.76s WALL ( 168 calls) addusdens : 1.79s CPU 2.95s WALL ( 14 calls) Called by *egterg: h_psi : 49.18s CPU 49.77s WALL ( 777 calls) s_psi : 8.20s CPU 8.16s WALL ( 777 calls) g_psi : 0.16s CPU 0.14s WALL ( 597 calls) cdiaghg : 32.66s CPU 33.07s WALL ( 765 calls) cegterg:over : 5.72s CPU 5.75s WALL ( 597 calls) cegterg:upda : 4.86s CPU 4.87s WALL ( 597 calls) cegterg:last : 2.21s CPU 2.19s WALL ( 180 calls) cdiaghg:chol : 2.11s CPU 2.15s WALL ( 765 calls) cdiaghg:inve : 1.57s CPU 1.64s WALL ( 765 calls) cdiaghg:para : 3.09s CPU 3.04s WALL ( 1530 calls) Called by h_psi: h_psi:vloc : 35.72s CPU 36.24s WALL ( 777 calls) h_psi:vnl : 13.28s CPU 13.31s WALL ( 777 calls) add_vuspsi : 7.04s CPU 7.03s WALL ( 777 calls) General routines calbec : 8.46s CPU 8.54s WALL ( 945 calls) fft : 0.22s CPU 0.25s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 38.89s CPU 39.41s WALL ( 334824 calls) interpolate : 0.09s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 14.17s CPU 14.38s WALL ( 335389 calls) PWSCF : 2m14.27s CPU 2m19.53s WALL This run was terminated on: 18:54:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=