Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:22: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 24 6 2353 1089 154 Max 42 25 7 2356 1117 165 Sum 2999 1793 495 169535 79603 11609 bravais-lattice index = 14 lattice parameter (alat) = 7.9501 a.u. unit-cell volume = 1445.6814 (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 = 364.0000 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)= 7.950077 celldm(2)= 1.630616 celldm(3)= 1.764440 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 1.630616 0.000000 ) a(3) = ( 0.000000 0.000000 1.764440 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.613265 -0.000000 ) b(3) = ( 0.000000 0.000000 0.566752 ) PseudoPot. # 1 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 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Rh 17.00 102.90550 Rh( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 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 ) ( -0.8153078 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8822201 ) 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 ) ( 0.8153078 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8822201 ) 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 ) ( 0.8153078 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8822201 ) 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 ) ( -0.8153078 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8822201 ) 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 0.1889173), wk = 0.0444444 k( 3) = ( 0.0000000 0.2044218 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2044218 0.1889173), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1889173), wk = 0.0888889 k( 7) = ( 0.2000000 0.2044218 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2044218 0.1889173), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1889173), wk = 0.0888889 k( 11) = ( 0.4000000 0.2044218 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2044218 0.1889173), 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: 169535 G-vectors FFT dimensions: ( 50, 80, 90) Smooth grid: 79603 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 294, 154) NL pseudopotentials 0.92 Mb ( 147, 408) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2356) G-vector shells 0.01 Mb ( 1168) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 294, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.97955, renormalised to 128.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 60.9 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 17.6 secs total energy = -1285.43989009 Ry Harris-Foulkes estimate = -1286.79371835 Ry estimated scf accuracy < 1.66692593 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 5.0 total cpu time spent up to now is 32.1 secs total energy = -1283.15757381 Ry Harris-Foulkes estimate = -1289.41417515 Ry estimated scf accuracy < 25.97523525 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.8 total cpu time spent up to now is 44.8 secs total energy = -1286.47387816 Ry Harris-Foulkes estimate = -1286.51806290 Ry estimated scf accuracy < 0.18293907 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.3 secs total energy = -1286.48155606 Ry Harris-Foulkes estimate = -1286.48996346 Ry estimated scf accuracy < 0.02788301 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 3.8 total cpu time spent up to now is 62.4 secs total energy = -1286.48634167 Ry Harris-Foulkes estimate = -1286.48723966 Ry estimated scf accuracy < 0.00204189 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 5.5 total cpu time spent up to now is 74.3 secs total energy = -1286.48684220 Ry Harris-Foulkes estimate = -1286.48691660 Ry estimated scf accuracy < 0.00024496 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.2 total cpu time spent up to now is 82.0 secs total energy = -1286.48687920 Ry Harris-Foulkes estimate = -1286.48688046 Ry estimated scf accuracy < 0.00000335 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 4.0 total cpu time spent up to now is 93.8 secs total energy = -1286.48688113 Ry Harris-Foulkes estimate = -1286.48688131 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 2.3 total cpu time spent up to now is 102.6 secs total energy = -1286.48688120 Ry Harris-Foulkes estimate = -1286.48688121 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 3.1 total cpu time spent up to now is 113.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9961 PWs) bands (ev): -63.7825 -63.7825 -63.7824 -63.7824 -63.7822 -63.7822 -63.7821 -63.7821 -34.3950 -34.3950 -34.3946 -34.3946 -34.3932 -34.3932 -34.3918 -34.3918 -30.5222 -30.5222 -30.5217 -30.5217 -30.5185 -30.5185 -30.5170 -30.5170 -30.4797 -30.4797 -30.4769 -30.4769 -30.4724 -30.4724 -30.4708 -30.4708 -27.5254 -27.5254 -27.5029 -27.5029 -27.4864 -27.4864 -27.4771 -27.4771 -8.6525 -8.6525 -8.6141 -8.6141 -8.5737 -8.5737 -8.4966 -8.4966 -7.3119 -7.3119 -7.2866 -7.2866 -7.2475 -7.2475 -7.1732 -7.1732 -7.1065 -7.1065 -7.0687 -7.0687 -7.0250 -7.0250 -7.0059 -7.0059 4.8393 4.8393 6.4123 6.4123 6.5095 6.5095 6.7063 6.7063 9.6009 9.6009 9.9644 9.9644 10.1588 10.1588 10.2119 10.2119 10.2334 10.2334 10.6528 10.6528 10.6789 10.6789 10.8015 10.8015 10.8508 10.8508 11.2449 11.2449 11.3109 11.3109 11.4852 11.4852 11.5189 11.5189 11.5893 11.5893 11.7151 11.7151 11.7913 11.7913 11.9836 11.9836 12.1787 12.1787 12.3859 12.3859 12.5717 12.5717 12.7041 12.7041 12.7612 12.7612 12.9115 12.9115 13.6405 13.6405 13.7002 13.7002 14.1563 14.1563 14.2926 14.2926 14.3638 14.3638 15.0221 15.0221 15.6445 15.6445 15.6768 15.6768 16.2200 16.2200 16.4426 16.4426 16.8851 16.8851 17.1478 17.1478 17.3248 17.3248 17.3285 17.3285 17.4291 17.4291 17.5057 17.5057 17.7610 17.7610 18.0637 18.0637 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 9953 PWs) bands (ev): -63.7825 -63.7825 -63.7824 -63.7824 -63.7821 -63.7821 -63.7821 -63.7821 -34.3949 -34.3949 -34.3947 -34.3947 -34.3928 -34.3928 -34.3921 -34.3921 -30.5210 -30.5210 -30.5208 -30.5208 -30.5193 -30.5193 -30.5183 -30.5183 -30.4791 -30.4791 -30.4777 -30.4777 -30.4719 -30.4719 -30.4711 -30.4711 -27.5206 -27.5206 -27.5099 -27.5099 -27.4827 -27.4827 -27.4786 -27.4786 -8.6461 -8.6461 -8.6294 -8.6294 -8.5482 -8.5482 -8.5122 -8.5122 -7.3066 -7.3066 -7.2949 -7.2949 -7.2246 -7.2246 -7.1866 -7.1866 -7.1014 -7.1014 -7.0809 -7.0809 -7.0212 -7.0212 -7.0120 -7.0120 5.1403 5.1403 5.8552 5.8552 6.6545 6.6545 6.6933 6.6933 9.7406 9.7406 10.0344 10.0344 10.1427 10.1427 10.2461 10.2461 10.3843 10.3843 10.4199 10.4199 10.6667 10.6667 10.7376 10.7376 10.8940 10.8940 10.9769 10.9769 11.1986 11.1986 11.3155 11.3155 11.5614 11.5614 11.7150 11.7150 11.7388 11.7388 11.8276 11.8276 12.1243 12.1243 12.3434 12.3434 12.4629 12.4629 12.5583 12.5583 12.6284 12.6284 12.9913 12.9913 13.1287 13.1287 13.8093 13.8093 13.8956 13.8956 14.0133 14.0133 14.3889 14.3889 14.6482 14.6482 14.9803 14.9803 15.2605 15.2605 15.4203 15.4203 15.6576 15.6576 15.6883 15.6883 16.1070 16.1070 16.9188 16.9188 17.0590 17.0590 17.3914 17.3914 17.6310 17.6310 17.8762 17.8762 18.3328 18.3328 18.4164 18.4164 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2044-0.0000 ( 9968 PWs) bands (ev): -63.7825 -63.7825 -63.7824 -63.7824 -63.7822 -63.7822 -63.7821 -63.7821 -34.3948 -34.3948 -34.3946 -34.3946 -34.3929 -34.3929 -34.3922 -34.3922 -30.5222 -30.5222 -30.5219 -30.5219 -30.5181 -30.5181 -30.5174 -30.5174 -30.4784 -30.4784 -30.4769 -30.4769 -30.4726 -30.4726 -30.4718 -30.4718 -27.5159 -27.5159 -27.4966 -27.4966 -27.4962 -27.4962 -27.4832 -27.4832 -8.6289 -8.6289 -8.5918 -8.5918 -8.5779 -8.5779 -8.5215 -8.5215 -7.2667 -7.2667 -7.2549 -7.2549 -7.2092 -7.2092 -7.1826 -7.1826 -7.1126 -7.1126 -7.0917 -7.0917 -7.0801 -7.0801 -7.0569 -7.0569 5.1798 5.1798 5.9575 5.9575 6.5816 6.5816 6.6748 6.6748 9.6010 9.6010 9.9101 9.9101 10.1341 10.1341 10.3085 10.3085 10.3517 10.3517 10.3832 10.3832 10.5315 10.5315 10.6929 10.6929 11.0236 11.0236 11.0680 11.0680 11.3432 11.3432 11.3542 11.3542 11.5477 11.5477 11.7093 11.7093 11.7484 11.7484 11.8059 11.8059 12.0721 12.0721 12.3072 12.3072 12.3996 12.3996 12.4629 12.4629 12.5719 12.5719 12.6503 12.6503 13.2955 13.2955 13.6111 13.6111 13.7584 13.7584 14.3742 14.3742 14.8781 14.8781 15.1793 15.1793 15.2590 15.2590 15.6570 15.6570 15.7886 15.7886 15.9670 15.9670 16.3561 16.3561 16.4136 16.4136 16.4816 16.4816 17.0550 17.0550 17.1018 17.1018 17.4333 17.4333 17.5507 17.5507 17.5874 17.5874 17.9491 17.9491 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2044 0.1889 ( 9980 PWs) bands (ev): -63.7825 -63.7825 -63.7825 -63.7825 -63.7821 -63.7821 -63.7821 -63.7821 -34.3948 -34.3948 -34.3946 -34.3946 -34.3928 -34.3928 -34.3924 -34.3924 -30.5210 -30.5210 -30.5210 -30.5210 -30.5190 -30.5190 -30.5185 -30.5185 -30.4781 -30.4781 -30.4773 -30.4773 -30.4724 -30.4724 -30.4720 -30.4720 -27.5124 -27.5124 -27.5044 -27.5044 -27.4900 -27.4900 -27.4851 -27.4851 -8.6221 -8.6221 -8.6062 -8.6062 -8.5583 -8.5583 -8.5328 -8.5328 -7.2596 -7.2596 -7.2519 -7.2519 -7.2025 -7.2025 -7.1855 -7.1855 -7.1157 -7.1157 -7.1097 -7.1097 -7.0705 -7.0705 -7.0621 -7.0621 5.4257 5.4257 5.8879 5.8879 6.4315 6.4315 6.5604 6.5604 9.7591 9.7591 9.7927 9.7927 9.9112 9.9112 10.1194 10.1194 10.3434 10.3434 10.6516 10.6516 10.6986 10.6986 10.8224 10.8224 10.8840 10.8840 10.9735 10.9735 11.0276 11.0276 11.1345 11.1345 11.6327 11.6327 11.7955 11.7955 11.8390 11.8390 12.1114 12.1114 12.1976 12.1976 12.2967 12.2967 12.3890 12.3890 12.5472 12.5472 12.6575 12.6575 13.0851 13.0851 13.4951 13.4951 13.8459 13.8459 13.9252 13.9252 14.1996 14.1996 14.4265 14.4265 14.8181 14.8181 15.1563 15.1563 15.4607 15.4607 15.5862 15.5862 15.6275 15.6275 15.7100 15.7100 16.4036 16.4036 16.8298 16.8298 16.9451 16.9451 16.9789 16.9789 17.3603 17.3603 17.8349 17.8349 17.8798 17.8798 18.0647 18.0647 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 0.9015 0.9015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9977 PWs) bands (ev): -63.7825 -63.7825 -63.7824 -63.7824 -63.7822 -63.7822 -63.7821 -63.7821 -34.3949 -34.3949 -34.3946 -34.3946 -34.3935 -34.3935 -34.3923 -34.3923 -30.5231 -30.5231 -30.5209 -30.5209 -30.5192 -30.5192 -30.5181 -30.5181 -30.4790 -30.4790 -30.4767 -30.4767 -30.4730 -30.4730 -30.4718 -30.4718 -27.5215 -27.5215 -27.5033 -27.5033 -27.4852 -27.4852 -27.4776 -27.4776 -8.6522 -8.6522 -8.6206 -8.6206 -8.5736 -8.5736 -8.5121 -8.5121 -7.3087 -7.3087 -7.3007 -7.3007 -7.2349 -7.2349 -7.1823 -7.1823 -7.1324 -7.1324 -7.0971 -7.0971 -7.0242 -7.0242 -7.0098 -7.0098 5.1974 5.1974 6.4731 6.4731 6.6414 6.6414 6.6477 6.6477 9.9506 9.9506 9.9721 9.9721 10.1417 10.1417 10.2925 10.2925 10.4855 10.4855 10.5682 10.5682 10.6742 10.6742 10.7770 10.7770 10.9681 10.9681 11.0345 11.0345 11.2722 11.2722 11.5429 11.5429 11.6177 11.6177 11.6777 11.6777 11.8338 11.8338 11.8917 11.8917 11.9670 11.9670 12.3040 12.3040 12.4931 12.4931 12.5885 12.5885 12.6668 12.6668 12.7766 12.7766 12.8040 12.8040 13.4215 13.4215 13.6007 13.6007 13.6707 13.6707 13.9133 13.9133 14.1751 14.1751 14.4151 14.4151 15.4803 15.4803 15.5382 15.5382 15.6964 15.6964 15.7945 15.7945 16.4496 16.4496 16.6605 16.6605 17.1173 17.1173 17.5922 17.5922 17.6155 17.6155 17.6695 17.6695 17.9175 17.9175 18.2902 18.2902 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 0.9549 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 9955 PWs) bands (ev): -63.7825 -63.7825 -63.7824 -63.7824 -63.7821 -63.7821 -63.7821 -63.7821 -34.3949 -34.3949 -34.3946 -34.3946 -34.3932 -34.3932 -34.3926 -34.3926 -30.5220 -30.5220 -30.5204 -30.5204 -30.5198 -30.5198 -30.5190 -30.5190 -30.4785 -30.4785 -30.4773 -30.4773 -30.4726 -30.4726 -30.4720 -30.4720 -27.5176 -27.5176 -27.5088 -27.5088 -27.4824 -27.4824 -27.4789 -27.4789 -8.6466 -8.6466 -8.6323 -8.6323 -8.5544 -8.5544 -8.5251 -8.5251 -7.3055 -7.3055 -7.3004 -7.3004 -7.2250 -7.2250 -7.1976 -7.1976 -7.1236 -7.1236 -7.1039 -7.1039 -7.0214 -7.0214 -7.0134 -7.0134 5.4625 5.4625 6.0711 6.0711 6.6488 6.6488 6.6721 6.6721 9.9835 9.9835 10.1126 10.1126 10.1598 10.1598 10.2909 10.2909 10.4231 10.4231 10.5494 10.5494 10.6175 10.6175 10.7537 10.7537 10.9906 10.9906 11.1675 11.1675 11.2449 11.2449 11.4157 11.4157 11.4967 11.4967 11.5712 11.5712 11.7633 11.7633 11.8408 11.8408 12.1387 12.1387 12.3357 12.3357 12.4477 12.4477 12.5366 12.5366 12.8555 12.8555 12.9618 12.9618 13.2312 13.2312 13.3471 13.3471 13.5299 13.5299 13.7175 13.7175 14.0779 14.0779 14.4062 14.4062 14.5508 14.5508 14.6705 14.6705 15.1757 15.1757 15.3533 15.3533 15.8958 15.8958 16.1464 16.1464 16.9376 16.9376 17.2996 17.2996 17.5572 17.5572 17.7030 17.7030 17.7649 17.7649 17.9973 17.9973 18.2412 18.2412 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 0.9759 0.9759 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2044-0.0000 ( 9974 PWs) bands (ev): -63.7825 -63.7825 -63.7824 -63.7824 -63.7822 -63.7822 -63.7822 -63.7822 -34.3948 -34.3948 -34.3946 -34.3946 -34.3932 -34.3932 -34.3926 -34.3926 -30.5231 -30.5231 -30.5210 -30.5210 -30.5189 -30.5189 -30.5183 -30.5183 -30.4780 -30.4780 -30.4767 -30.4767 -30.4733 -30.4733 -30.4725 -30.4725 -27.5127 -27.5127 -27.4968 -27.4968 -27.4946 -27.4946 -27.4837 -27.4837 -8.6288 -8.6288 -8.5933 -8.5933 -8.5849 -8.5849 -8.5349 -8.5349 -7.2651 -7.2651 -7.2600 -7.2600 -7.2025 -7.2025 -7.1941 -7.1941 -7.1339 -7.1339 -7.1170 -7.1170 -7.0795 -7.0795 -7.0666 -7.0666 5.4839 5.4839 6.1029 6.1029 6.6834 6.6834 6.7048 6.7048 9.8249 9.8249 9.8724 9.8724 10.0656 10.0656 10.3135 10.3135 10.4896 10.4896 10.5533 10.5533 10.6902 10.6902 10.7502 10.7502 10.9011 10.9011 10.9887 10.9887 11.2446 11.2446 11.5131 11.5131 11.6073 11.6073 11.7156 11.7156 11.8148 11.8148 11.9205 11.9205 11.9913 11.9913 12.1620 12.1620 12.4527 12.4527 12.5018 12.5018 12.6430 12.6430 12.7467 12.7467 13.3363 13.3363 13.4346 13.4346 13.7300 13.7300 14.0728 14.0728 14.2562 14.2562 14.7100 14.7100 14.8349 14.8349 15.0942 15.0942 15.4485 15.4485 15.8008 15.8008 15.9127 15.9127 16.1127 16.1127 16.3540 16.3540 16.8375 16.8375 17.2114 17.2114 17.6012 17.6012 17.7510 17.7510 17.8819 17.8819 18.1411 18.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2044 0.1889 ( 9960 PWs) bands (ev): -63.7824 -63.7824 -63.7824 -63.7824 -63.7822 -63.7822 -63.7821 -63.7821 -34.3948 -34.3948 -34.3946 -34.3946 -34.3931 -34.3931 -34.3928 -34.3928 -30.5220 -30.5220 -30.5206 -30.5206 -30.5196 -30.5196 -30.5192 -30.5192 -30.4777 -30.4777 -30.4770 -30.4770 -30.4731 -30.4731 -30.4727 -30.4727 -27.5097 -27.5097 -27.5029 -27.5029 -27.4897 -27.4897 -27.4854 -27.4854 -8.6229 -8.6229 -8.6084 -8.6084 -8.5661 -8.5661 -8.5444 -8.5444 -7.2607 -7.2607 -7.2584 -7.2584 -7.2003 -7.2003 -7.1954 -7.1954 -7.1353 -7.1353 -7.1249 -7.1249 -7.0756 -7.0756 -7.0688 -7.0688 5.6925 5.6925 6.0576 6.0576 6.5376 6.5376 6.6209 6.6209 9.8221 9.8221 9.8722 9.8722 9.9457 9.9457 10.0968 10.0968 10.5745 10.5745 10.6837 10.6837 10.7642 10.7642 10.8163 10.8163 10.9267 10.9267 10.9744 10.9744 11.1347 11.1347 11.3324 11.3324 11.6648 11.6648 11.7823 11.7823 11.8695 11.8695 12.0397 12.0397 12.1740 12.1740 12.3404 12.3404 12.3812 12.3812 12.5587 12.5587 12.6266 12.6266 12.7984 12.7984 13.1165 13.1165 13.5845 13.5845 13.9186 13.9186 13.9678 13.9678 14.2571 14.2571 14.4820 14.4820 14.7422 14.7422 15.0057 15.0057 15.3792 15.3792 15.7309 15.7309 15.8679 15.8679 15.9824 15.9824 16.5310 16.5310 16.6481 16.6481 17.1974 17.1974 17.5523 17.5523 18.0319 18.0319 18.1332 18.1332 18.3100 18.3100 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 0.1342 0.1342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9962 PWs) bands (ev): -63.7823 -63.7823 -63.7823 -63.7823 -63.7822 -63.7822 -63.7822 -63.7822 -34.3945 -34.3945 -34.3944 -34.3944 -34.3940 -34.3940 -34.3934 -34.3934 -30.5230 -30.5230 -30.5211 -30.5211 -30.5204 -30.5204 -30.5197 -30.5197 -30.4771 -30.4771 -30.4759 -30.4759 -30.4746 -30.4746 -30.4739 -30.4739 -27.5131 -27.5131 -27.5061 -27.5061 -27.4822 -27.4822 -27.4793 -27.4793 -8.6480 -8.6480 -8.6357 -8.6357 -8.5673 -8.5673 -8.5445 -8.5445 -7.3133 -7.3133 -7.3100 -7.3100 -7.2161 -7.2161 -7.1853 -7.1853 -7.1781 -7.1781 -7.1466 -7.1466 -7.0233 -7.0233 -7.0171 -7.0171 6.0580 6.0580 6.5413 6.5413 6.5643 6.5643 6.7039 6.7039 9.8219 9.8219 10.0449 10.0449 10.1472 10.1472 10.2300 10.2300 10.6353 10.6353 10.6696 10.6696 11.0043 11.0043 11.0733 11.0733 11.1817 11.1817 11.2614 11.2614 11.2968 11.2968 11.6211 11.6211 11.7736 11.7736 11.7840 11.7840 11.9959 11.9959 12.0385 12.0385 12.1165 12.1165 12.2310 12.2310 12.2986 12.2986 12.3744 12.3744 12.5029 12.5029 12.7684 12.7684 12.9703 12.9703 13.0910 13.0910 13.2608 13.2608 13.5085 13.5085 13.6092 13.6092 13.8579 13.8579 14.1323 14.1323 14.2052 14.2052 14.4854 14.4854 14.6340 14.6340 16.1572 16.1572 16.5796 16.5796 16.6423 16.6423 17.0451 17.0451 17.3862 17.3862 17.4837 17.4837 17.5748 17.5748 17.6541 17.6541 17.8644 17.8644 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 0.1073 0.1073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 9943 PWs) bands (ev): -63.7823 -63.7823 -63.7823 -63.7823 -63.7822 -63.7822 -63.7822 -63.7822 -34.3946 -34.3946 -34.3944 -34.3944 -34.3939 -34.3939 -34.3936 -34.3936 -30.5223 -30.5223 -30.5212 -30.5212 -30.5205 -30.5205 -30.5202 -30.5202 -30.4769 -30.4769 -30.4760 -30.4760 -30.4745 -30.4745 -30.4740 -30.4740 -27.5114 -27.5114 -27.5080 -27.5080 -27.4814 -27.4814 -27.4799 -27.4799 -8.6453 -8.6453 -8.6392 -8.6392 -8.5620 -8.5620 -8.5505 -8.5505 -7.3093 -7.3093 -7.3069 -7.3069 -7.2244 -7.2244 -7.2146 -7.2146 -7.1538 -7.1538 -7.1415 -7.1415 -7.0206 -7.0206 -7.0165 -7.0165 6.1940 6.1940 6.4262 6.4262 6.5805 6.5805 6.6676 6.6676 9.5785 9.5785 9.6899 9.6899 10.3494 10.3494 10.4650 10.4650 10.6001 10.6001 10.8094 10.8094 10.9470 10.9470 11.0528 11.0528 11.2707 11.2707 11.3082 11.3082 11.4255 11.4255 11.6047 11.6047 11.7105 11.7105 11.8222 11.8222 11.9117 11.9117 11.9643 11.9643 12.0497 12.0497 12.2265 12.2265 12.3502 12.3502 12.5032 12.5032 12.5337 12.5337 12.7868 12.7868 12.8929 12.8929 13.2124 13.2124 13.3480 13.3480 13.6447 13.6447 13.6830 13.6830 13.9087 13.9087 13.9527 13.9527 14.0600 14.0600 14.4903 14.4903 14.6704 14.6704 15.9257 15.9257 16.1107 16.1107 16.6509 16.6509 16.8160 16.8160 17.5843 17.5843 17.7312 17.7312 17.7743 17.7743 18.1452 18.1452 18.2048 18.2048 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 0.0774 0.0774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2044-0.0000 ( 9962 PWs) bands (ev): -63.7823 -63.7823 -63.7823 -63.7823 -63.7822 -63.7822 -63.7822 -63.7822 -34.3946 -34.3946 -34.3944 -34.3944 -34.3939 -34.3939 -34.3936 -34.3936 -30.5229 -30.5229 -30.5211 -30.5211 -30.5205 -30.5205 -30.5197 -30.5197 -30.4767 -30.4767 -30.4758 -30.4758 -30.4748 -30.4748 -30.4741 -30.4741 -27.5055 -27.5055 -27.4994 -27.4994 -27.4901 -27.4901 -27.4859 -27.4859 -8.6241 -8.6241 -8.6089 -8.6089 -8.5831 -8.5831 -8.5630 -8.5630 -7.2721 -7.2721 -7.2617 -7.2617 -7.2085 -7.2085 -7.1867 -7.1867 -7.1717 -7.1717 -7.1561 -7.1561 -7.0820 -7.0820 -7.0787 -7.0787 6.1899 6.1899 6.4125 6.4125 6.6556 6.6556 6.7050 6.7050 9.7992 9.7992 9.8275 9.8275 10.0238 10.0238 10.1975 10.1975 10.7434 10.7434 10.8841 10.8841 10.9252 10.9252 10.9870 10.9870 11.1431 11.1431 11.2324 11.2324 11.2950 11.2950 11.4087 11.4087 11.6776 11.6776 11.8359 11.8359 11.9396 11.9396 11.9885 11.9885 12.1166 12.1166 12.3642 12.3642 12.4621 12.4621 12.5559 12.5559 12.5960 12.5960 12.6598 12.6598 12.9288 12.9288 13.1058 13.1058 13.2529 13.2529 13.4135 13.4135 13.6775 13.6775 13.8957 13.8957 14.4830 14.4830 14.7043 14.7043 14.7937 14.7937 14.9728 14.9728 15.7610 15.7610 15.8733 15.8733 16.1800 16.1800 16.4413 16.4413 17.5710 17.5710 17.8538 17.8538 18.0413 18.0413 18.1236 18.1236 18.4916 18.4916 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 0.1257 0.1257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2044 0.1889 ( 9934 PWs) bands (ev): -63.7823 -63.7823 -63.7823 -63.7823 -63.7822 -63.7822 -63.7822 -63.7822 -34.3945 -34.3945 -34.3944 -34.3944 -34.3939 -34.3939 -34.3937 -34.3937 -30.5222 -30.5222 -30.5211 -30.5211 -30.5207 -30.5207 -30.5203 -30.5203 -30.4765 -30.4765 -30.4759 -30.4759 -30.4747 -30.4747 -30.4743 -30.4743 -27.5041 -27.5041 -27.5012 -27.5012 -27.4887 -27.4887 -27.4867 -27.4867 -8.6213 -8.6213 -8.6140 -8.6140 -8.5774 -8.5774 -8.5677 -8.5677 -7.2707 -7.2707 -7.2662 -7.2662 -7.2075 -7.2075 -7.1998 -7.1998 -7.1620 -7.1620 -7.1532 -7.1532 -7.0793 -7.0793 -7.0765 -7.0765 6.2828 6.2828 6.4032 6.4032 6.6134 6.6134 6.6623 6.6623 9.6675 9.6675 9.7508 9.7508 9.9254 9.9254 10.1831 10.1831 10.8374 10.8374 10.9252 10.9252 10.9436 10.9436 11.0102 11.0102 11.2069 11.2069 11.3000 11.3000 11.3855 11.3855 11.4908 11.4908 11.7503 11.7503 11.8853 11.8853 11.9904 11.9904 12.0376 12.0376 12.1037 12.1037 12.2361 12.2361 12.3669 12.3669 12.4230 12.4230 12.5264 12.5264 12.6118 12.6118 12.8323 12.8323 13.0523 13.0523 13.3916 13.3916 13.5331 13.5331 13.7871 13.7871 13.8847 13.8847 14.4378 14.4378 14.5158 14.5158 14.8852 14.8852 15.1331 15.1331 15.8633 15.8633 15.9354 15.9354 16.1932 16.1932 16.3416 16.3416 17.7217 17.7217 17.7884 17.7884 18.0938 18.0938 18.2175 18.2175 18.4697 18.4697 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 0.7992 0.7992 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.4566 ev ! total energy = -1286.48688121 Ry Harris-Foulkes estimate = -1286.48688121 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -461.44146138 Ry hartree contribution = 292.68119281 Ry xc contribution = -215.88549114 Ry ewald contribution = -901.84053219 Ry smearing contrib. (-TS) = -0.00058930 Ry convergence has been achieved in 10 iterations Writing output data file YSiRh.save init_run : 3.68s CPU 3.84s WALL ( 1 calls) electrons : 103.49s CPU 104.50s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.25s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 89.98s CPU 90.77s WALL ( 10 calls) sum_band : 11.46s CPU 11.64s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.98s CPU 2.01s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 252 calls) cegterg : 87.76s CPU 88.52s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.79s WALL ( 120 calls) addusdens : 0.99s CPU 1.00s WALL ( 10 calls) Called by *egterg: h_psi : 46.25s CPU 46.88s WALL ( 548 calls) s_psi : 6.74s CPU 6.83s WALL ( 548 calls) g_psi : 0.04s CPU 0.06s WALL ( 416 calls) cdiaghg : 28.47s CPU 28.57s WALL ( 536 calls) cegterg:over : 3.86s CPU 3.90s WALL ( 416 calls) cegterg:upda : 2.35s CPU 2.31s WALL ( 416 calls) cegterg:last : 0.88s CPU 0.88s WALL ( 120 calls) cdiaghg:chol : 1.14s CPU 1.15s WALL ( 536 calls) cdiaghg:inve : 0.94s CPU 0.93s WALL ( 536 calls) cdiaghg:para : 2.01s CPU 2.04s WALL ( 1072 calls) Called by h_psi: h_psi:vloc : 35.92s CPU 36.61s WALL ( 548 calls) h_psi:vnl : 10.22s CPU 10.18s WALL ( 548 calls) add_vuspsi : 5.47s CPU 5.41s WALL ( 548 calls) General routines calbec : 6.42s CPU 6.46s WALL ( 668 calls) fft : 0.29s CPU 0.27s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 40.99s CPU 41.60s WALL ( 246676 calls) interpolate : 0.10s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 31.53s CPU 31.61s WALL ( 247085 calls) PWSCF : 1m55.40s CPU 2m 0.31s WALL This run was terminated on: 9:24: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=