Program PWSCF v.5.1.1 starts on 28Aug2015 at 7:15:27 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 24 6 894 600 92 Max 31 25 7 901 616 97 Sum 1481 1153 333 43147 29279 4553 bravais-lattice index = 14 lattice parameter (alat) = 8.8609 a.u. unit-cell volume = 695.7244 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.860925 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3^2 2 C3 3 -E -1 -C3^2 -2 -C3 -3 Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 13) = ( -0.2000000 0.0000000 -0.4000000), wk = 0.0480000 k( 14) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 15) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0480000 k( 16) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0480000 k( 19) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 20) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 k( 21) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0480000 k( 22) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0480000 k( 23) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 43147 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 29279 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 164, 58) NL pseudopotentials 0.24 Mb ( 82, 192) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 901) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 164, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.34 Mb ( 192, 2, 58) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 47.99505, renormalised to 48.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 42.2 secs per-process dynamical memory: 34.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 55.6 secs total energy = -292.13802764 Ry Harris-Foulkes estimate = -292.20120119 Ry estimated scf accuracy < 0.19719378 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 60.7 secs total energy = -292.11613953 Ry Harris-Foulkes estimate = -292.14711548 Ry estimated scf accuracy < 0.06700546 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.8 total cpu time spent up to now is 67.7 secs total energy = -292.12651236 Ry Harris-Foulkes estimate = -292.12842820 Ry estimated scf accuracy < 0.00793360 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 3.8 total cpu time spent up to now is 75.5 secs total energy = -292.12755706 Ry Harris-Foulkes estimate = -292.12886377 Ry estimated scf accuracy < 0.01464721 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -292.12717145 Ry Harris-Foulkes estimate = -292.12855520 Ry estimated scf accuracy < 0.00797501 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 2.7 total cpu time spent up to now is 86.9 secs total energy = -292.12716436 Ry Harris-Foulkes estimate = -292.12948219 Ry estimated scf accuracy < 0.01001898 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 1.8 total cpu time spent up to now is 92.3 secs total energy = -292.12777272 Ry Harris-Foulkes estimate = -292.12793454 Ry estimated scf accuracy < 0.00062875 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.7 total cpu time spent up to now is 101.4 secs total energy = -292.12805035 Ry Harris-Foulkes estimate = -292.12808580 Ry estimated scf accuracy < 0.00032735 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 106.4 secs total energy = -292.12803675 Ry Harris-Foulkes estimate = -292.12805594 Ry estimated scf accuracy < 0.00017646 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.0 secs total energy = -292.12803527 Ry Harris-Foulkes estimate = -292.12804169 Ry estimated scf accuracy < 0.00005784 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.9 total cpu time spent up to now is 116.0 secs total energy = -292.12803507 Ry Harris-Foulkes estimate = -292.12803845 Ry estimated scf accuracy < 0.00001916 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 3.5 total cpu time spent up to now is 123.2 secs total energy = -292.12804017 Ry Harris-Foulkes estimate = -292.12804023 Ry estimated scf accuracy < 0.00000094 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 129.3 secs total energy = -292.12804009 Ry Harris-Foulkes estimate = -292.12804030 Ry estimated scf accuracy < 0.00000078 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 134.9 secs total energy = -292.12804022 Ry Harris-Foulkes estimate = -292.12804021 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 4.2 total cpu time spent up to now is 145.6 secs total energy = -292.12804018 Ry Harris-Foulkes estimate = -292.12804026 Ry estimated scf accuracy < 0.00000035 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 3.2 total cpu time spent up to now is 154.3 secs total energy = -292.12804021 Ry Harris-Foulkes estimate = -292.12804021 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 159.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -1.2960 -1.2960 3.5548 3.5548 3.5578 3.5578 3.5578 3.5578 7.1341 7.1341 7.1341 7.1341 7.1566 7.1566 8.7288 8.7288 8.7288 8.7288 8.7349 8.7349 9.2569 9.2569 9.5080 9.5080 9.5080 9.5080 9.8708 9.8708 9.8838 9.8838 9.8838 9.8838 10.3719 10.3719 10.3719 10.3719 10.3772 10.3772 11.6202 11.6202 11.6637 11.6637 11.6637 11.6637 11.8223 11.8223 11.8223 11.8223 12.2435 12.2435 12.2926 12.2926 12.2926 12.2926 13.9303 13.9303 13.9303 13.9303 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 0.9979 0.9979 0.9979 0.9979 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 0.2000 ( 3691 PWs) bands (ev): -1.0326 -1.0326 2.3346 2.3351 3.7276 3.7302 4.3357 4.3366 6.5502 6.5591 7.2914 7.3071 7.7278 7.7337 8.1008 8.1330 8.1947 8.2038 9.1035 9.1155 9.5274 9.5320 9.5455 9.5795 9.7448 9.7476 9.8725 9.8745 9.9420 9.9513 9.9618 9.9664 10.2495 10.2557 10.2771 10.2844 10.5819 10.5910 11.3520 11.3863 11.5118 11.5163 11.7430 11.7579 11.8051 11.8350 11.8402 11.8675 12.0729 12.1037 12.1848 12.2052 12.7623 12.7824 13.4262 13.4266 13.6552 13.6827 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 0.9994 0.9947 0.9923 0.9455 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 0.4000 ( 3647 PWs) bands (ev): -0.2644 -0.2644 0.9270 0.9270 4.1781 4.1848 4.5815 4.5916 6.5704 6.5888 7.2179 7.2181 7.3567 7.3704 7.5588 7.5604 8.8884 8.8950 8.9037 8.9194 9.3831 9.4146 9.5705 9.5990 9.8277 9.8469 9.9143 9.9230 9.9754 9.9849 9.9930 10.0090 10.1822 10.1870 10.4708 10.4900 10.6736 10.7040 10.9818 11.0354 11.5018 11.5239 11.6076 11.6349 11.8140 11.8180 11.8333 11.8642 11.9761 12.0002 12.0231 12.0359 13.1585 13.1706 13.2713 13.3058 13.3368 13.3509 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 0.9989 0.9985 0.9953 0.9567 0.0059 0.0010 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 3679 PWs) bands (ev): -0.7730 -0.7730 2.1923 2.1930 3.2082 3.2107 4.5550 4.5588 6.5475 6.5514 7.0046 7.0310 7.5394 7.5417 8.2104 8.2266 8.4927 8.5308 9.1174 9.1277 9.2639 9.2759 9.7080 9.7212 9.7957 9.7971 9.9025 9.9059 10.0096 10.0242 10.1185 10.1376 10.1737 10.1908 10.4032 10.4246 10.6262 10.6489 11.3377 11.3668 11.3809 11.4174 11.5976 11.6139 11.7521 11.7842 11.8395 11.8624 11.9805 12.0151 12.2511 12.2664 12.7574 12.8079 13.3606 13.3899 13.6358 13.6573 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 0.9999 0.9927 0.9617 0.0042 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 3677 PWs) bands (ev): -0.0197 -0.0196 1.1210 1.1212 3.4957 3.4965 4.2251 4.2278 6.7161 6.7418 6.8682 6.8984 7.6026 7.6099 7.8875 7.9102 8.7066 8.7288 8.9198 8.9312 9.2391 9.2593 9.4193 9.4425 9.9185 9.9300 10.0089 10.0189 10.1121 10.1300 10.1803 10.1892 10.2919 10.3035 10.5146 10.5377 10.7709 10.8109 11.0239 11.0747 11.3665 11.3943 11.4385 11.4468 11.7211 11.7605 11.7814 11.8260 11.9633 11.9776 12.1114 12.1368 13.0811 13.1074 13.4438 13.4658 13.4918 13.5080 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 0.9999 0.9973 0.0149 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 3664 PWs) bands (ev): 0.6646 0.6649 1.3712 1.3713 2.6367 2.6376 3.2388 3.2407 7.0846 7.0965 7.3800 7.3845 7.5702 7.5755 7.9633 7.9746 8.4323 8.4483 8.6739 8.6833 9.0510 9.0583 9.1710 9.1905 9.9935 10.0113 10.0783 10.0859 10.3524 10.3571 10.3863 10.4070 10.6025 10.6223 10.6523 10.6734 10.8648 10.8944 11.0139 11.0294 11.0769 11.1140 11.1779 11.2043 11.6039 11.6169 11.6298 11.6487 12.1451 12.1660 12.2812 12.2893 12.7613 12.7807 13.0373 13.0413 13.7384 13.7453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 3668 PWs) bands (ev): -0.5175 -0.5175 2.1703 2.1715 3.0009 3.0049 4.3146 4.3173 6.1698 6.1751 7.1171 7.1398 7.4616 7.4698 8.1133 8.1479 8.7633 8.7666 9.0813 9.1123 9.4665 9.4962 9.5800 9.5900 9.7800 9.7827 9.8412 9.8687 9.9538 9.9606 10.2297 10.2454 10.4175 10.4303 10.4340 10.4455 10.6418 10.6613 11.2947 11.3145 11.3769 11.4100 11.5505 11.5640 11.5723 11.5919 11.8192 11.8327 11.9666 11.9928 12.2723 12.2865 12.7129 12.7787 13.2428 13.2914 13.4967 13.5326 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 0.9983 0.9956 0.0117 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 3667 PWs) bands (ev): 0.2204 0.2205 1.3111 1.3113 3.2739 3.2767 3.9621 3.9653 5.9172 5.9228 6.5468 6.5574 8.0259 8.0584 8.2133 8.2466 8.5421 8.5642 8.8214 8.8312 9.4973 9.5150 9.6179 9.6398 9.7959 9.8207 9.8904 9.9087 10.0320 10.0409 10.2142 10.2286 10.4313 10.4478 10.5769 10.5956 10.8503 10.8975 11.0536 11.0996 11.3270 11.3531 11.3841 11.3946 11.6239 11.6366 11.7072 11.7300 11.9860 11.9973 12.1330 12.1556 12.9455 12.9714 13.2725 13.2977 13.5835 13.6145 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 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 3650 PWs) bands (ev): 0.8879 0.8880 1.5650 1.5654 2.7001 2.7021 3.2466 3.2484 5.8701 5.8756 6.3327 6.3448 7.5159 7.5324 7.9437 7.9515 8.7733 8.7765 9.1156 9.1281 9.2760 9.2884 9.4757 9.4904 9.8892 9.9020 9.9163 9.9255 10.1666 10.1879 10.2685 10.2933 10.6708 10.6872 10.8386 10.8584 10.9562 10.9846 11.1041 11.1233 11.1331 11.1582 11.2208 11.2699 11.5370 11.5484 11.5984 11.6048 12.0827 12.0974 12.1861 12.1933 12.6668 12.6820 12.8632 12.8722 13.9364 13.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 3656 PWs) bands (ev): 1.4921 1.4923 1.9619 1.9633 2.6004 2.6039 2.9782 2.9793 5.3536 5.3594 5.7007 5.7155 6.5092 6.5247 6.8662 6.8726 9.3338 9.3403 9.4922 9.5142 9.6144 9.6177 9.6616 9.6694 9.8385 9.8532 9.8590 9.8686 9.9632 9.9773 10.0301 10.0316 10.9510 10.9561 11.0828 11.1087 11.1799 11.1933 11.2138 11.2470 11.2755 11.2879 11.3350 11.3895 11.3996 11.4026 11.4899 11.5064 12.0645 12.0807 12.1143 12.1235 12.4380 12.4474 12.5178 12.5334 14.8098 14.8268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2000 ( 3679 PWs) bands (ev): -0.7730 -0.7730 2.1923 2.1930 3.2082 3.2107 4.5550 4.5588 6.5475 6.5514 7.0046 7.0310 7.5394 7.5417 8.2104 8.2266 8.4927 8.5308 9.1174 9.1277 9.2639 9.2759 9.7080 9.7212 9.7957 9.7971 9.9025 9.9059 10.0096 10.0242 10.1185 10.1376 10.1737 10.1908 10.4032 10.4246 10.6262 10.6489 11.3377 11.3668 11.3809 11.4174 11.5976 11.6139 11.7521 11.7842 11.8395 11.8624 11.9805 12.0151 12.2511 12.2664 12.7574 12.8079 13.3606 13.3899 13.6358 13.6573 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 0.9999 0.9927 0.9617 0.0042 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4000 ( 3677 PWs) bands (ev): -0.0197 -0.0196 1.1208 1.1210 3.4964 3.5000 4.2251 4.2314 6.7216 6.7427 6.8907 6.9099 7.5623 7.5651 7.7609 7.7774 8.7179 8.7377 9.0100 9.0149 9.4581 9.4764 9.6227 9.6292 9.8093 9.8190 9.9510 9.9551 10.0184 10.0272 10.1830 10.1905 10.2847 10.2882 10.4949 10.5108 10.7547 10.7946 10.9963 11.0459 11.3954 11.4325 11.4354 11.4637 11.7165 11.7536 11.7842 11.8151 11.9442 11.9680 12.0913 12.1179 12.9407 12.9796 13.1620 13.1904 13.8081 13.8270 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 0.9999 0.9988 0.0580 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0000-0.4000 ( 3677 PWs) bands (ev): -0.0197 -0.0196 1.1208 1.1210 3.4964 3.5000 4.2251 4.2314 6.7216 6.7427 6.8907 6.9099 7.5623 7.5651 7.7609 7.7774 8.7179 8.7377 9.0100 9.0149 9.4581 9.4764 9.6227 9.6292 9.8093 9.8190 9.9510 9.9551 10.0184 10.0272 10.1830 10.1905 10.2847 10.2882 10.4949 10.5108 10.7547 10.7946 10.9963 11.0459 11.3954 11.4325 11.4354 11.4637 11.7165 11.7536 11.7842 11.8151 11.9442 11.9680 12.0913 12.1179 12.9407 12.9796 13.1620 13.1904 13.8081 13.8270 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 0.9999 0.9988 0.0580 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.4000 ( 3677 PWs) bands (ev): -0.0197 -0.0196 1.1210 1.1212 3.4957 3.4965 4.2251 4.2278 6.7161 6.7418 6.8682 6.8984 7.6026 7.6099 7.8875 7.9102 8.7066 8.7288 8.9198 8.9312 9.2391 9.2593 9.4193 9.4425 9.9185 9.9300 10.0089 10.0189 10.1121 10.1300 10.1803 10.1892 10.2919 10.3035 10.5146 10.5377 10.7709 10.8109 11.0239 11.0747 11.3665 11.3943 11.4385 11.4468 11.7211 11.7605 11.7814 11.8260 11.9633 11.9776 12.1114 12.1368 13.0811 13.1074 13.4438 13.4658 13.4918 13.5080 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 0.9999 0.9973 0.0149 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4000 ( 3664 PWs) bands (ev): 0.6646 0.6649 1.3712 1.3713 2.6367 2.6376 3.2388 3.2407 7.0846 7.0965 7.3800 7.3845 7.5702 7.5755 7.9633 7.9746 8.4323 8.4483 8.6739 8.6833 9.0510 9.0583 9.1710 9.1905 9.9935 10.0113 10.0783 10.0859 10.3524 10.3571 10.3863 10.4070 10.6025 10.6223 10.6523 10.6734 10.8648 10.8944 11.0139 11.0294 11.0769 11.1140 11.1779 11.2043 11.6039 11.6169 11.6298 11.6487 12.1451 12.1660 12.2812 12.2893 12.7613 12.7806 13.0373 13.0413 13.7384 13.7453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.2000 ( 3668 PWs) bands (ev): -0.5175 -0.5175 2.1703 2.1715 3.0009 3.0049 4.3146 4.3173 6.1698 6.1751 7.1171 7.1398 7.4616 7.4698 8.1132 8.1479 8.7633 8.7666 9.0813 9.1123 9.4665 9.4962 9.5800 9.5900 9.7800 9.7827 9.8412 9.8687 9.9538 9.9606 10.2297 10.2454 10.4175 10.4303 10.4340 10.4455 10.6418 10.6613 11.2947 11.3145 11.3769 11.4100 11.5505 11.5640 11.5723 11.5919 11.8192 11.8327 11.9666 11.9928 12.2723 12.2865 12.7129 12.7786 13.2428 13.2914 13.4967 13.5326 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 0.9983 0.9956 0.0117 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.4000 ( 3667 PWs) bands (ev): 0.2204 0.2205 1.3111 1.3113 3.2739 3.2767 3.9621 3.9653 5.9172 5.9228 6.5468 6.5574 8.0259 8.0584 8.2133 8.2466 8.5421 8.5642 8.8214 8.8312 9.4973 9.5150 9.6179 9.6398 9.7959 9.8207 9.8904 9.9087 10.0320 10.0409 10.2142 10.2286 10.4313 10.4478 10.5769 10.5956 10.8503 10.8975 11.0536 11.0996 11.3270 11.3531 11.3841 11.3946 11.6239 11.6366 11.7072 11.7300 11.9860 11.9973 12.1330 12.1556 12.9455 12.9714 13.2725 13.2977 13.5835 13.6145 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 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.4000 ( 3667 PWs) bands (ev): 0.2204 0.2205 1.3111 1.3113 3.2739 3.2767 3.9621 3.9653 5.9172 5.9228 6.5468 6.5574 8.0259 8.0584 8.2133 8.2466 8.5421 8.5642 8.8214 8.8312 9.4973 9.5150 9.6179 9.6398 9.7959 9.8207 9.8904 9.9087 10.0320 10.0409 10.2142 10.2286 10.4313 10.4478 10.5769 10.5956 10.8503 10.8975 11.0536 11.0996 11.3270 11.3531 11.3841 11.3946 11.6239 11.6366 11.7072 11.7300 11.9860 11.9973 12.1330 12.1556 12.9455 12.9714 13.2725 13.2977 13.5835 13.6145 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 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.4000 ( 3667 PWs) bands (ev): 0.2204 0.2205 1.3111 1.3113 3.2739 3.2767 3.9621 3.9653 5.9172 5.9228 6.5468 6.5574 8.0259 8.0584 8.2133 8.2466 8.5421 8.5642 8.8214 8.8312 9.4973 9.5150 9.6179 9.6398 9.7959 9.8207 9.8904 9.9087 10.0320 10.0409 10.2142 10.2286 10.4313 10.4478 10.5769 10.5956 10.8503 10.8975 11.0536 11.0996 11.3270 11.3531 11.3841 11.3946 11.6239 11.6366 11.7072 11.7300 11.9860 11.9973 12.1330 12.1556 12.9455 12.9714 13.2725 13.2977 13.5835 13.6145 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 0.0028 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.4000 ( 3650 PWs) bands (ev): 0.8879 0.8880 1.5650 1.5654 2.7001 2.7021 3.2466 3.2484 5.8701 5.8756 6.3327 6.3448 7.5159 7.5324 7.9437 7.9515 8.7733 8.7765 9.1156 9.1281 9.2760 9.2884 9.4757 9.4904 9.8892 9.9020 9.9163 9.9255 10.1666 10.1879 10.2685 10.2933 10.6708 10.6872 10.8386 10.8584 10.9562 10.9846 11.1041 11.1233 11.1331 11.1582 11.2208 11.2699 11.5370 11.5484 11.5984 11.6048 12.0827 12.0974 12.1861 12.1933 12.6668 12.6820 12.8632 12.8722 13.9364 13.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.4000 ( 3650 PWs) bands (ev): 0.8879 0.8880 1.5650 1.5654 2.7001 2.7021 3.2466 3.2484 5.8701 5.8756 6.3327 6.3448 7.5159 7.5324 7.9437 7.9515 8.7733 8.7765 9.1156 9.1281 9.2760 9.2884 9.4757 9.4904 9.8892 9.9020 9.9163 9.9255 10.1666 10.1879 10.2685 10.2933 10.6708 10.6872 10.8386 10.8584 10.9562 10.9846 11.1041 11.1233 11.1331 11.1582 11.2208 11.2699 11.5370 11.5484 11.5984 11.6048 12.0827 12.0974 12.1862 12.1933 12.6668 12.6820 12.8632 12.8722 13.9364 13.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.4000 ( 3650 PWs) bands (ev): 0.8879 0.8880 1.5650 1.5654 2.7001 2.7021 3.2466 3.2484 5.8701 5.8756 6.3327 6.3448 7.5159 7.5324 7.9437 7.9515 8.7733 8.7765 9.1156 9.1281 9.2760 9.2884 9.4757 9.4904 9.8892 9.9020 9.9163 9.9255 10.1666 10.1879 10.2685 10.2933 10.6708 10.6872 10.8386 10.8584 10.9562 10.9846 11.1041 11.1233 11.1331 11.1582 11.2208 11.2699 11.5370 11.5484 11.5984 11.6048 12.0827 12.0974 12.1862 12.1933 12.6668 12.6820 12.8632 12.8722 13.9364 13.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.4000 ( 3656 PWs) bands (ev): 1.4921 1.4923 1.9619 1.9633 2.6004 2.6039 2.9782 2.9793 5.3536 5.3594 5.7007 5.7155 6.5092 6.5247 6.8662 6.8726 9.3338 9.3403 9.4922 9.5142 9.6144 9.6177 9.6616 9.6694 9.8385 9.8532 9.8590 9.8686 9.9632 9.9773 10.0301 10.0316 10.9510 10.9561 11.0828 11.1087 11.1799 11.1933 11.2138 11.2470 11.2755 11.2879 11.3350 11.3895 11.3996 11.4026 11.4899 11.5064 12.0645 12.0807 12.1143 12.1235 12.4379 12.4474 12.5178 12.5334 14.8098 14.8268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9063 ev ! total energy = -292.12804021 Ry Harris-Foulkes estimate = -292.12804021 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.80034307 Ry hartree contribution = 48.02177330 Ry xc contribution = -150.22657998 Ry ewald contribution = -197.72347240 Ry smearing contrib. (-TS) = -0.00010420 Ry convergence has been achieved in 17 iterations Writing output data file FeGe.save init_run : 6.81s CPU 17.44s WALL ( 1 calls) electrons : 114.54s CPU 117.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 3.93s WALL ( 1 calls) potinit : 0.54s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 96.72s CPU 97.68s WALL ( 18 calls) sum_band : 13.48s CPU 13.70s WALL ( 18 calls) v_of_rho : 0.42s CPU 1.18s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.40s CPU 0.81s WALL ( 18 calls) newd : 3.96s CPU 4.13s WALL ( 18 calls) mix_rho : 0.32s CPU 1.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.27s WALL ( 851 calls) cegterg : 92.38s CPU 93.06s WALL ( 414 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.28s WALL ( 414 calls) addusdens : 0.94s CPU 0.97s WALL ( 18 calls) Called by *egterg: h_psi : 47.36s CPU 48.41s WALL ( 1404 calls) s_psi : 8.13s CPU 8.18s WALL ( 1404 calls) g_psi : 0.09s CPU 0.13s WALL ( 967 calls) cdiaghg : 23.06s CPU 22.98s WALL ( 1358 calls) cegterg:over : 7.34s CPU 7.05s WALL ( 967 calls) cegterg:upda : 1.11s CPU 1.44s WALL ( 967 calls) cegterg:last : 0.62s CPU 0.76s WALL ( 417 calls) Called by h_psi: h_psi:vloc : 31.42s CPU 32.03s WALL ( 1404 calls) h_psi:vnl : 15.89s CPU 16.24s WALL ( 1404 calls) add_vuspsi : 5.72s CPU 6.18s WALL ( 1404 calls) General routines calbec : 13.80s CPU 13.52s WALL ( 1818 calls) fft : 0.64s CPU 1.45s WALL ( 552 calls) ffts : 0.08s CPU 0.09s WALL ( 144 calls) fftw : 35.90s CPU 36.43s WALL ( 298876 calls) interpolate : 0.26s CPU 0.29s WALL ( 144 calls) Parallel routines fft_scatter : 24.97s CPU 25.15s WALL ( 299572 calls) PWSCF : 2m 7.40s CPU 2m43.42s WALL This run was terminated on: 7:18: 9 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=