Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:36 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 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 47 13 5051 2131 314 Max 84 48 15 5056 2174 317 Sum 3017 1719 477 181935 77753 11363 bravais-lattice index = 14 lattice parameter (alat) = 7.7611 a.u. unit-cell volume = 1336.6854 (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 = 57.0000 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)= 7.761105 celldm(2)= 1.569515 celldm(3)= 1.821768 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 1.569515 0.000000 ) a(3) = ( 0.000000 0.000000 1.821768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.637139 -0.000000 ) b(3) = ( 0.000000 0.000000 0.548917 ) 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 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 1277 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) Ir 17.00 192.21700 Ir( 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 ) ( 0.7847577 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9108839 ) 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 ) ( 0.7847577 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9108839 ) 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 ) ( 0.7847577 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9108839 ) 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 ) ( 0.7847577 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9108839 ) 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 0.1829725), wk = 0.0444444 k( 3) = ( 0.0000000 0.2123798 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2123798 0.1829725), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1829725), wk = 0.0888889 k( 7) = ( 0.2000000 0.2123798 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2123798 0.1829725), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1829725), wk = 0.0888889 k( 11) = ( 0.4000000 0.2123798 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2123798 0.1829725), 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: 181935 G-vectors FFT dimensions: ( 50, 80, 96) Smooth grid: 77753 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 554, 154) NL pseudopotentials 1.39 Mb ( 277, 328) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 5056) G-vector shells 0.02 Mb ( 2546) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.21 Mb ( 554, 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 127.98633, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 58.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.2 total cpu time spent up to now is 21.6 secs total energy = -1340.42386894 Ry Harris-Foulkes estimate = -1340.64360764 Ry estimated scf accuracy < 0.33512805 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.4 total cpu time spent up to now is 37.9 secs total energy = -1340.10123052 Ry Harris-Foulkes estimate = -1340.86877464 Ry estimated scf accuracy < 2.81376390 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 4.9 total cpu time spent up to now is 50.9 secs total energy = -1340.54172272 Ry Harris-Foulkes estimate = -1340.57773280 Ry estimated scf accuracy < 0.15103576 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.7 secs total energy = -1340.55281919 Ry Harris-Foulkes estimate = -1340.55674093 Ry estimated scf accuracy < 0.01190892 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 69.1 secs total energy = -1340.55663933 Ry Harris-Foulkes estimate = -1340.55664494 Ry estimated scf accuracy < 0.00012912 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.4 total cpu time spent up to now is 77.6 secs total energy = -1340.55665534 Ry Harris-Foulkes estimate = -1340.55666497 Ry estimated scf accuracy < 0.00004392 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 1.1 total cpu time spent up to now is 83.7 secs total energy = -1340.55665551 Ry Harris-Foulkes estimate = -1340.55665833 Ry estimated scf accuracy < 0.00001112 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-09, avg # of iterations = 4.0 total cpu time spent up to now is 92.1 secs total energy = -1340.55665772 Ry Harris-Foulkes estimate = -1340.55665776 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 4.4 total cpu time spent up to now is 107.0 secs total energy = -1340.55665783 Ry Harris-Foulkes estimate = -1340.55665784 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 1.2 total cpu time spent up to now is 113.2 secs total energy = -1340.55665783 Ry Harris-Foulkes estimate = -1340.55665783 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 total cpu time spent up to now is 122.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9739 PWs) bands (ev): -76.7712 -76.7712 -76.7711 -76.7711 -76.7669 -76.7669 -76.7669 -76.7669 -43.6428 -43.6428 -43.6427 -43.6427 -43.6265 -43.6265 -43.6260 -43.6260 -34.3240 -34.3240 -34.3150 -34.3150 -34.3099 -34.3099 -34.2996 -34.2996 -30.1893 -30.1893 -30.1885 -30.1885 -30.1559 -30.1559 -30.1549 -30.1549 -30.1336 -30.1336 -30.1316 -30.1316 -30.0757 -30.0757 -30.0753 -30.0753 -13.3372 -13.3372 -13.3180 -13.3180 -13.2980 -13.2980 -13.2636 -13.2636 -12.8579 -12.8579 -12.8461 -12.8461 -12.8200 -12.8200 -12.8044 -12.8044 -12.7716 -12.7716 -12.7561 -12.7561 -12.7461 -12.7461 -12.7344 -12.7344 3.6694 3.6694 5.3310 5.3310 5.5425 5.5425 5.6202 5.6202 9.4154 9.4154 9.5383 9.5383 9.9154 9.9154 10.0574 10.0574 10.1850 10.1850 10.2152 10.2152 10.4033 10.4033 10.6603 10.6603 10.9116 10.9116 10.9928 10.9928 11.0735 11.0735 11.6887 11.6887 11.7393 11.7393 11.9447 11.9447 12.3117 12.3117 12.4708 12.4708 12.5561 12.5561 12.8963 12.8963 12.9441 12.9441 13.1191 13.1191 13.1711 13.1711 13.5660 13.5660 13.7170 13.7170 13.7833 13.7833 14.3202 14.3202 14.9462 14.9462 15.0009 15.0009 15.1005 15.1005 15.2993 15.2993 15.6975 15.6975 15.9947 15.9947 16.2761 16.2761 16.8405 16.8405 17.0511 17.0511 17.1997 17.1997 17.2793 17.2793 17.3702 17.3702 17.4844 17.4844 17.7942 17.7942 17.8388 17.8388 18.0450 18.0450 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 0.9992 0.9992 0.4513 0.4513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1830 ( 9732 PWs) bands (ev): -76.7712 -76.7712 -76.7711 -76.7711 -76.7669 -76.7669 -76.7669 -76.7669 -43.6427 -43.6427 -43.6427 -43.6427 -43.6264 -43.6264 -43.6261 -43.6261 -34.3227 -34.3227 -34.3189 -34.3189 -34.3056 -34.3056 -34.3012 -34.3012 -30.1891 -30.1891 -30.1887 -30.1887 -30.1557 -30.1557 -30.1552 -30.1552 -30.1331 -30.1331 -30.1321 -30.1321 -30.0756 -30.0756 -30.0754 -30.0754 -13.3344 -13.3344 -13.3262 -13.3262 -13.2859 -13.2859 -13.2701 -13.2701 -12.8551 -12.8551 -12.8492 -12.8492 -12.8157 -12.8157 -12.8080 -12.8080 -12.7674 -12.7674 -12.7593 -12.7593 -12.7443 -12.7443 -12.7382 -12.7382 3.9446 3.9446 4.6540 4.6540 5.6903 5.6903 5.7932 5.7932 9.5234 9.5234 9.7319 9.7319 9.8311 9.8311 9.9443 9.9443 10.1303 10.1303 10.2505 10.2505 10.5312 10.5312 10.6603 10.6603 10.7418 10.7418 10.9633 10.9633 11.3718 11.3718 11.6831 11.6831 11.7525 11.7525 11.9222 11.9222 12.0678 12.0678 12.2882 12.2882 12.6269 12.6269 12.8767 12.8767 12.9978 12.9978 13.1692 13.1692 13.4069 13.4069 13.6264 13.6264 13.8520 13.8520 13.9175 13.9175 14.3032 14.3032 14.5645 14.5645 14.7577 14.7577 14.9472 14.9472 15.6128 15.6128 15.8429 15.8429 15.8858 15.8858 16.3444 16.3444 16.4097 16.4097 16.9428 16.9428 16.9885 16.9885 17.3069 17.3069 17.3728 17.3728 17.6006 17.6006 17.7727 17.7727 17.8106 17.8106 17.9027 17.9027 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 = 0.0000 0.2124-0.0000 ( 9713 PWs) bands (ev): -76.7712 -76.7712 -76.7711 -76.7711 -76.7669 -76.7669 -76.7669 -76.7669 -43.6427 -43.6427 -43.6426 -43.6426 -43.6263 -43.6263 -43.6261 -43.6261 -34.3205 -34.3205 -34.3134 -34.3134 -34.3111 -34.3111 -34.3034 -34.3034 -30.1893 -30.1893 -30.1890 -30.1890 -30.1555 -30.1555 -30.1550 -30.1550 -30.1329 -30.1329 -30.1319 -30.1319 -30.0756 -30.0756 -30.0754 -30.0754 -13.3257 -13.3257 -13.3083 -13.3083 -13.3004 -13.3004 -13.2754 -13.2754 -12.8387 -12.8387 -12.8333 -12.8333 -12.8146 -12.8146 -12.8070 -12.8070 -12.7875 -12.7875 -12.7784 -12.7784 -12.7433 -12.7433 -12.7421 -12.7421 4.0199 4.0199 4.8323 4.8323 5.6450 5.6450 5.6853 5.6853 9.0348 9.0348 9.0466 9.0466 9.8709 9.8709 10.1089 10.1089 10.1147 10.1147 10.2772 10.2772 10.4240 10.4240 10.5707 10.5707 10.9859 10.9859 11.0763 11.0763 11.2926 11.2926 11.5738 11.5738 11.8521 11.8521 11.9898 11.9898 12.3355 12.3355 12.5493 12.5493 12.7686 12.7686 12.8898 12.8898 13.1570 13.1570 13.2408 13.2408 13.4070 13.4070 13.6109 13.6109 13.6901 13.6901 14.0003 14.0003 14.3084 14.3084 14.4914 14.4914 15.1679 15.1679 15.2342 15.2342 15.4071 15.4071 15.6955 15.6955 16.2215 16.2215 16.5429 16.5429 16.7009 16.7009 16.7540 16.7540 16.8573 16.8573 17.2214 17.2214 17.3413 17.3413 17.8041 17.8041 17.9186 17.9186 17.9461 17.9461 18.0368 18.0368 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 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2124 0.1830 ( 9721 PWs) bands (ev): -76.7712 -76.7712 -76.7711 -76.7711 -76.7669 -76.7669 -76.7669 -76.7669 -43.6427 -43.6427 -43.6426 -43.6426 -43.6263 -43.6263 -43.6262 -43.6262 -34.3196 -34.3196 -34.3168 -34.3168 -34.3076 -34.3076 -34.3045 -34.3045 -30.1893 -30.1893 -30.1890 -30.1890 -30.1554 -30.1554 -30.1551 -30.1551 -30.1327 -30.1327 -30.1322 -30.1322 -30.0756 -30.0756 -30.0755 -30.0755 -13.3231 -13.3231 -13.3161 -13.3161 -13.2906 -13.2906 -13.2798 -13.2798 -12.8370 -12.8370 -12.8342 -12.8342 -12.8119 -12.8119 -12.8080 -12.8080 -12.7861 -12.7861 -12.7813 -12.7813 -12.7438 -12.7438 -12.7431 -12.7431 4.2507 4.2507 4.7271 4.7271 5.4146 5.4146 5.6308 5.6308 9.1779 9.1779 9.3482 9.3482 9.5922 9.5922 9.7932 9.7932 10.2718 10.2718 10.3303 10.3303 10.5648 10.5648 10.6754 10.6754 10.8383 10.8383 10.9410 10.9410 11.5284 11.5284 11.6617 11.6617 11.9363 11.9363 12.1402 12.1402 12.3014 12.3014 12.5466 12.5466 12.6438 12.6438 12.7949 12.7949 13.0715 13.0715 13.2626 13.2626 13.4691 13.4691 13.6639 13.6639 13.7292 13.7292 14.1020 14.1020 14.4260 14.4260 14.5417 14.5417 14.6190 14.6190 14.7358 14.7358 15.8286 15.8286 16.0582 16.0582 16.1791 16.1791 16.3255 16.3255 16.3897 16.3897 16.5258 16.5258 17.1318 17.1318 17.3894 17.3894 17.4830 17.4830 17.5349 17.5349 17.9642 17.9642 18.0077 18.0077 18.0242 18.0242 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 = 0.2000-0.0000-0.0000 ( 9713 PWs) bands (ev): -76.7707 -76.7707 -76.7707 -76.7707 -76.7673 -76.7673 -76.7673 -76.7673 -43.6413 -43.6413 -43.6412 -43.6412 -43.6282 -43.6282 -43.6277 -43.6277 -34.3228 -34.3228 -34.3155 -34.3155 -34.3085 -34.3085 -34.3001 -34.3001 -30.1883 -30.1883 -30.1881 -30.1881 -30.1639 -30.1639 -30.1634 -30.1634 -30.1234 -30.1234 -30.1227 -30.1227 -30.0802 -30.0802 -30.0797 -30.0797 -13.3368 -13.3368 -13.3210 -13.3210 -13.2978 -13.2978 -13.2703 -13.2703 -12.8595 -12.8595 -12.8538 -12.8538 -12.8146 -12.8146 -12.8045 -12.8045 -12.7782 -12.7782 -12.7642 -12.7642 -12.7450 -12.7450 -12.7355 -12.7355 4.0127 4.0127 5.4953 5.4953 5.6319 5.6319 5.7069 5.7069 9.2405 9.2405 9.7620 9.7620 9.8481 9.8481 9.9891 9.9891 10.2873 10.2873 10.3683 10.3683 10.4661 10.4661 10.6840 10.6840 10.9207 10.9207 11.1037 11.1037 11.3153 11.3153 11.5988 11.5988 11.6245 11.6245 11.8159 11.8159 12.0499 12.0499 12.3968 12.3968 12.5976 12.5976 12.7403 12.7403 12.9069 12.9069 13.0694 13.0694 13.1556 13.1556 13.3397 13.3397 13.5999 13.5999 13.9799 13.9799 14.2267 14.2267 14.3766 14.3766 14.6272 14.6272 15.0195 15.0195 15.5995 15.5995 15.8275 15.8275 15.8439 15.8439 15.9237 15.9237 16.6767 16.6767 16.8525 16.8525 17.0886 17.0886 17.2671 17.2671 17.4747 17.4747 17.5148 17.5148 17.6509 17.6509 17.8083 17.8083 17.9677 17.9677 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1830 ( 9707 PWs) bands (ev): -76.7707 -76.7707 -76.7707 -76.7707 -76.7673 -76.7673 -76.7673 -76.7673 -43.6413 -43.6413 -43.6412 -43.6412 -43.6280 -43.6280 -43.6278 -43.6278 -34.3216 -34.3216 -34.3184 -34.3184 -34.3053 -34.3053 -34.3015 -34.3015 -30.1884 -30.1884 -30.1880 -30.1880 -30.1641 -30.1641 -30.1632 -30.1632 -30.1235 -30.1235 -30.1226 -30.1226 -30.0801 -30.0801 -30.0798 -30.0798 -13.3343 -13.3343 -13.3272 -13.3272 -13.2887 -13.2887 -13.2757 -13.2757 -12.8578 -12.8578 -12.8542 -12.8542 -12.8141 -12.8141 -12.8083 -12.8083 -12.7731 -12.7731 -12.7659 -12.7659 -12.7436 -12.7436 -12.7383 -12.7383 4.2637 4.2637 4.8984 4.8984 5.7667 5.7667 5.8517 5.8517 9.3924 9.3924 9.7718 9.7718 9.8974 9.8974 9.9552 9.9552 10.1830 10.1830 10.2240 10.2240 10.5235 10.5235 10.6074 10.6074 10.9845 10.9845 11.2193 11.2193 11.4360 11.4360 11.5082 11.5082 11.6972 11.6972 11.7679 11.7679 12.0407 12.0407 12.1706 12.1706 12.5564 12.5564 12.7895 12.7895 12.8937 12.8937 13.0843 13.0843 13.4196 13.4196 13.6702 13.6702 13.7251 13.7251 13.9244 13.9244 14.1878 14.1878 14.2583 14.2583 14.5814 14.5814 14.7947 14.7947 15.4484 15.4484 15.6877 15.6877 15.9748 15.9748 16.0976 16.0976 16.4613 16.4613 16.4999 16.4999 17.2816 17.2816 17.3327 17.3327 17.3721 17.3721 17.6152 17.6152 17.7584 17.7584 17.9298 17.9298 18.0014 18.0014 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 0.2124-0.0000 ( 9706 PWs) bands (ev): -76.7707 -76.7707 -76.7707 -76.7707 -76.7673 -76.7673 -76.7673 -76.7673 -43.6412 -43.6412 -43.6412 -43.6412 -43.6281 -43.6281 -43.6278 -43.6278 -34.3192 -34.3192 -34.3121 -34.3121 -34.3116 -34.3116 -34.3039 -34.3039 -30.1885 -30.1885 -30.1883 -30.1883 -30.1641 -30.1641 -30.1629 -30.1629 -30.1234 -30.1234 -30.1225 -30.1225 -30.0801 -30.0801 -30.0798 -30.0798 -13.3253 -13.3253 -13.3091 -13.3091 -13.3032 -13.3032 -13.2811 -13.2811 -12.8428 -12.8428 -12.8380 -12.8380 -12.8167 -12.8167 -12.8065 -12.8065 -12.7868 -12.7868 -12.7795 -12.7795 -12.7474 -12.7474 -12.7458 -12.7458 4.3307 4.3307 5.0518 5.0518 5.7128 5.7128 5.7936 5.7936 9.1429 9.1429 9.2822 9.2822 9.4827 9.4827 9.8302 9.8302 10.3901 10.3901 10.4491 10.4491 10.6762 10.6762 10.7863 10.7863 10.9246 10.9246 11.0282 11.0282 11.3187 11.3187 11.4262 11.4262 11.8335 11.8335 11.9084 11.9084 12.0763 12.0763 12.4214 12.4214 12.6046 12.6046 12.7081 12.7081 12.9780 12.9780 13.0844 13.0844 13.3483 13.3483 13.5645 13.5645 13.8247 13.8247 14.0020 14.0020 14.2753 14.2753 14.6688 14.6688 14.8499 14.8499 14.9742 14.9742 15.4688 15.4688 15.5284 15.5284 16.1131 16.1131 16.1949 16.1949 16.5203 16.5203 16.7703 16.7703 17.0968 17.0968 17.1553 17.1553 17.3495 17.3495 17.6920 17.6920 17.7723 17.7723 17.8528 17.8528 17.9448 17.9448 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 = 0.2000 0.2124 0.1830 ( 9723 PWs) bands (ev): -76.7707 -76.7707 -76.7707 -76.7707 -76.7673 -76.7673 -76.7673 -76.7673 -43.6412 -43.6412 -43.6412 -43.6412 -43.6280 -43.6280 -43.6279 -43.6279 -34.3184 -34.3184 -34.3158 -34.3158 -34.3078 -34.3078 -34.3049 -34.3049 -30.1885 -30.1885 -30.1883 -30.1883 -30.1639 -30.1639 -30.1631 -30.1631 -30.1233 -30.1233 -30.1227 -30.1227 -30.0801 -30.0801 -30.0799 -30.0799 -13.3231 -13.3231 -13.3166 -13.3166 -13.2943 -13.2943 -13.2849 -13.2849 -12.8423 -12.8423 -12.8392 -12.8392 -12.8135 -12.8135 -12.8077 -12.8077 -12.7855 -12.7855 -12.7819 -12.7819 -12.7474 -12.7474 -12.7463 -12.7463 4.5379 4.5379 4.9584 4.9584 5.5506 5.5506 5.7305 5.7305 9.2371 9.2371 9.4151 9.4151 9.5002 9.5002 9.7143 9.7143 10.3499 10.3499 10.4332 10.4332 10.6960 10.6960 10.7494 10.7494 10.9129 10.9129 10.9833 10.9833 11.4787 11.4787 11.5082 11.5082 11.8544 11.8544 11.9731 11.9731 12.0495 12.0495 12.3977 12.3977 12.5667 12.5667 12.7419 12.7419 12.9014 12.9014 13.1440 13.1440 13.3563 13.3563 13.5201 13.5201 13.8327 13.8327 14.1040 14.1040 14.1900 14.1900 14.4880 14.4880 14.6597 14.6597 14.8394 14.8394 15.5966 15.5966 15.8080 15.8080 16.1809 16.1809 16.3559 16.3559 16.5668 16.5668 16.7410 16.7410 16.9649 16.9649 17.0961 17.0961 17.4336 17.4336 17.5485 17.5485 17.6889 17.6889 17.7509 17.7509 18.2177 18.2177 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 ( 9704 PWs) bands (ev): -76.7697 -76.7697 -76.7696 -76.7696 -76.7683 -76.7683 -76.7683 -76.7683 -43.6374 -43.6374 -43.6372 -43.6372 -43.6324 -43.6324 -43.6320 -43.6320 -34.3200 -34.3200 -34.3172 -34.3172 -34.3051 -34.3051 -34.3019 -34.3019 -30.1849 -30.1849 -30.1840 -30.1840 -30.1762 -30.1762 -30.1754 -30.1754 -30.1073 -30.1073 -30.1067 -30.1067 -30.0920 -30.0920 -30.0911 -30.0911 -13.3343 -13.3343 -13.3281 -13.3281 -13.2948 -13.2948 -13.2844 -13.2844 -12.8637 -12.8637 -12.8623 -12.8623 -12.8091 -12.8091 -12.8045 -12.8045 -12.7852 -12.7852 -12.7769 -12.7769 -12.7437 -12.7437 -12.7393 -12.7393 4.8565 4.8565 5.5553 5.5553 5.8017 5.8017 5.8436 5.8436 9.0755 9.0755 9.4018 9.4018 9.5874 9.5874 9.7400 9.7400 10.6107 10.6107 10.6277 10.6277 10.8243 10.8243 10.9325 10.9325 11.1651 11.1651 11.3727 11.3727 11.5132 11.5132 11.6438 11.6438 11.7401 11.7401 11.8820 11.8820 12.2084 12.2084 12.2596 12.2596 12.5218 12.5218 12.6499 12.6499 12.7006 12.7006 12.7879 12.7879 12.9067 12.9067 13.2739 13.2739 13.3599 13.3599 13.5352 13.5352 13.8515 13.8515 13.9294 13.9294 14.2748 14.2748 14.3806 14.3806 15.0470 15.0470 15.2015 15.2015 16.1051 16.1051 16.1122 16.1122 16.8146 16.8146 16.9655 16.9655 17.0521 17.0521 17.0604 17.0604 17.2645 17.2645 17.3235 17.3235 17.4172 17.4172 17.6181 17.6181 17.8531 17.8531 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 0.9768 0.9768 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1830 ( 9708 PWs) bands (ev): -76.7697 -76.7697 -76.7696 -76.7696 -76.7683 -76.7683 -76.7683 -76.7683 -43.6373 -43.6373 -43.6373 -43.6373 -43.6324 -43.6324 -43.6321 -43.6321 -34.3194 -34.3194 -34.3180 -34.3180 -34.3042 -34.3042 -34.3026 -34.3026 -30.1849 -30.1849 -30.1841 -30.1841 -30.1763 -30.1763 -30.1753 -30.1753 -30.1076 -30.1076 -30.1064 -30.1064 -30.0920 -30.0920 -30.0911 -30.0911 -13.3331 -13.3331 -13.3300 -13.3300 -13.2921 -13.2921 -13.2869 -13.2869 -12.8626 -12.8626 -12.8613 -12.8613 -12.8126 -12.8126 -12.8105 -12.8105 -12.7789 -12.7789 -12.7751 -12.7751 -12.7429 -12.7429 -12.7403 -12.7403 5.0128 5.0128 5.3507 5.3507 5.8503 5.8503 5.8610 5.8610 8.9519 8.9519 9.0961 9.0961 9.8928 9.8928 9.9521 9.9521 10.5400 10.5400 10.6083 10.6083 10.6899 10.6899 10.8542 10.8542 11.0574 11.0574 11.2528 11.2528 11.5596 11.5596 11.6780 11.6780 11.7729 11.7729 11.9226 11.9226 12.1759 12.1759 12.3146 12.3146 12.5410 12.5410 12.6719 12.6719 12.9178 12.9178 12.9843 12.9843 13.0706 13.0706 13.2681 13.2681 13.3828 13.3828 13.6129 13.6129 13.8766 13.8766 13.9476 13.9476 14.1679 14.1679 14.2476 14.2476 15.0896 15.0896 15.2380 15.2380 15.9326 15.9326 15.9904 15.9904 16.3638 16.3638 16.4845 16.4845 17.1664 17.1664 17.1929 17.1929 17.4980 17.4980 17.6094 17.6094 17.6799 17.6799 17.7739 17.7739 17.8824 17.8824 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 0.6475 0.6475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2124-0.0000 ( 9697 PWs) bands (ev): -76.7696 -76.7696 -76.7696 -76.7696 -76.7683 -76.7683 -76.7683 -76.7683 -43.6373 -43.6373 -43.6372 -43.6372 -43.6323 -43.6323 -43.6321 -43.6321 -34.3163 -34.3163 -34.3134 -34.3134 -34.3089 -34.3089 -34.3058 -34.3058 -30.1849 -30.1849 -30.1841 -30.1841 -30.1762 -30.1762 -30.1751 -30.1751 -30.1073 -30.1073 -30.1067 -30.1067 -30.0918 -30.0918 -30.0914 -30.0914 -13.3227 -13.3227 -13.3155 -13.3155 -13.3026 -13.3026 -13.2935 -13.2935 -12.8485 -12.8485 -12.8457 -12.8457 -12.8184 -12.8184 -12.8142 -12.8142 -12.7793 -12.7793 -12.7780 -12.7780 -12.7553 -12.7553 -12.7535 -12.7535 5.0800 5.0800 5.5360 5.5360 5.6758 5.6758 5.8518 5.8518 9.1391 9.1391 9.1586 9.1586 9.2707 9.2707 9.5140 9.5140 10.7181 10.7181 10.7919 10.7919 10.8898 10.8898 10.9626 10.9626 11.1673 11.1673 11.2837 11.2837 11.3924 11.3924 11.5121 11.5121 11.8280 11.8280 11.9464 11.9464 12.0817 12.0817 12.3321 12.3321 12.4516 12.4516 12.6037 12.6037 12.7071 12.7071 12.9222 12.9222 13.2165 13.2165 13.3439 13.3439 13.3982 13.3982 13.6117 13.6117 13.7810 13.7810 14.0136 14.0136 14.2258 14.2258 14.3626 14.3626 15.2467 15.2467 15.6623 15.6623 15.7698 15.7698 16.0230 16.0230 16.6777 16.6777 16.7658 16.7658 16.9487 16.9487 17.2620 17.2620 17.3520 17.3520 17.5492 17.5492 17.5682 17.5682 17.7628 17.7628 18.1099 18.1099 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 0.2124 0.1830 ( 9710 PWs) bands (ev): -76.7696 -76.7696 -76.7696 -76.7696 -76.7683 -76.7683 -76.7683 -76.7683 -43.6373 -43.6373 -43.6373 -43.6373 -43.6323 -43.6323 -43.6322 -43.6322 -34.3158 -34.3158 -34.3144 -34.3144 -34.3078 -34.3078 -34.3063 -34.3063 -30.1848 -30.1848 -30.1843 -30.1843 -30.1760 -30.1760 -30.1753 -30.1753 -30.1074 -30.1074 -30.1067 -30.1067 -30.0918 -30.0918 -30.0914 -30.0914 -13.3215 -13.3215 -13.3181 -13.3181 -13.2998 -13.2998 -13.2954 -13.2954 -12.8488 -12.8488 -12.8473 -12.8473 -12.8162 -12.8162 -12.8141 -12.8141 -12.7801 -12.7801 -12.7793 -12.7793 -12.7540 -12.7540 -12.7528 -12.7528 5.2004 5.2004 5.4389 5.4389 5.7065 5.7065 5.8069 5.8069 9.0438 9.0438 9.0756 9.0756 9.4179 9.4179 9.6014 9.6014 10.6310 10.6310 10.7083 10.7083 10.7880 10.7880 10.9107 10.9107 11.1784 11.1784 11.2558 11.2558 11.4730 11.4730 11.5874 11.5874 11.7926 11.7926 11.8490 11.8490 12.0820 12.0820 12.2475 12.2475 12.4635 12.4635 12.6209 12.6209 12.8193 12.8193 12.9487 12.9487 13.1531 13.1531 13.2249 13.2249 13.4129 13.4129 13.5939 13.5939 14.0446 14.0446 14.1595 14.1595 14.3729 14.3729 14.4562 14.4562 15.4247 15.4247 15.6949 15.6949 15.8829 15.8829 16.0061 16.0061 16.4498 16.4498 16.6648 16.6648 16.8812 16.8812 17.1409 17.1409 17.4132 17.4132 17.4733 17.4733 17.6716 17.6716 17.7487 17.7487 18.1680 18.1680 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 the Fermi energy is 15.0979 ev ! total energy = -1340.55665783 Ry Harris-Foulkes estimate = -1340.55665783 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -442.67318539 Ry hartree contribution = 274.57548431 Ry xc contribution = -250.39011010 Ry ewald contribution = -922.06868478 Ry smearing contrib. (-TS) = -0.00016186 Ry convergence has been achieved in 11 iterations Writing output data file ScGeIr.save init_run : 3.00s CPU 3.17s WALL ( 1 calls) electrons : 113.62s CPU 116.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.44s CPU 2.49s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 99.50s CPU 100.43s WALL ( 12 calls) sum_band : 11.82s CPU 12.96s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.09s WALL ( 12 calls) newd : 2.22s CPU 3.24s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 300 calls) cegterg : 94.21s CPU 95.07s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.51s WALL ( 144 calls) addusdens : 1.44s CPU 2.50s WALL ( 12 calls) Called by *egterg: h_psi : 45.58s CPU 46.09s WALL ( 640 calls) s_psi : 7.36s CPU 7.36s WALL ( 640 calls) g_psi : 0.13s CPU 0.14s WALL ( 484 calls) cdiaghg : 28.50s CPU 28.86s WALL ( 616 calls) cegterg:over : 5.41s CPU 5.39s WALL ( 484 calls) cegterg:upda : 4.37s CPU 4.33s WALL ( 484 calls) cegterg:last : 1.62s CPU 1.63s WALL ( 145 calls) cdiaghg:chol : 1.91s CPU 1.89s WALL ( 616 calls) cdiaghg:inve : 1.37s CPU 1.45s WALL ( 616 calls) cdiaghg:para : 2.71s CPU 2.72s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 33.33s CPU 33.82s WALL ( 640 calls) h_psi:vnl : 12.02s CPU 12.04s WALL ( 640 calls) add_vuspsi : 6.31s CPU 6.32s WALL ( 640 calls) General routines calbec : 7.69s CPU 7.73s WALL ( 784 calls) fft : 0.22s CPU 0.23s WALL ( 366 calls) ffts : 0.04s CPU 0.02s WALL ( 96 calls) fftw : 36.30s CPU 36.68s WALL ( 294032 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 14.63s CPU 14.68s WALL ( 294494 calls) PWSCF : 2m 1.34s CPU 2m 6.05s WALL This run was terminated on: 19: 9:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=