The generated inso file is clearly wrong. Probably a bug of the new initso_lapw script. (Please send the case.struct file to my personal email)
The first guess is always to follow the "defaults", and the default would say: "NO RLOs should be added". This is in any case better then when you use thew in a wrong way. However, when you want to improve the description of the SO splitting of p-SEMICORE states, then, without knowing the struct file, it seems rather clear, that "number of atoms with RLO" should be 5 (only these atoms have semicore p-states and "hopefully" these are "heavy" atoms). Then add the corresponding 5 lines for atoms 1-5 and finish with "0 0 number of atoms without SO, atomnumbers" Am 12.03.2012 06:47, schrieb Madhav Ghimire: > Dear Wien users, > I have one system with eight atoms. For this, I intend to run spin-orbit > coupling to the total atoms present in it. When I chose the default values in > *case.inso* for > selecting all atoms then it gives the data as appended below > WFFIL > 4 0 0 llmax,ipr,kpot > -10 1.5 Emin, Emax > 0 0 1 h,k,l (direction of magnetization) > 14 number of atoms with RLO > 1 -1.80 0.002 CONT atom-number, E-param for RLO > 2 -1.80 0.002 CONT atom-number, E-param for RLO > 3 -1.80 0.002 CONT atom-number, E-param for RLO > 4 -3.45 0.001 STOP atom-number, E-param for RLO > 5 -3.45 0.001 STOP atom-number, E-param for RLO > 6 0.30 0.000 CONT atom-number, E-param for RLO > 6 0.30 0.000 CONT atom-number, E-param for RLO > 6 0.30 0.000 CONT atom-number, E-param for RLO > 0 7 8 number of atoms without SO, atomnumbers > *Now instead of total atom=8, it shows 14 with RLO and rather than having 7 > and 8 atoms **in 12 and 13th row**it shows 6 atoms. > Similarly, for the 2nd and 3rd column of 14th row, 7 and 8 is shown which in > my opinion should be zero because all the atoms are selected with SO. > After this, (i mean with and without editing to the above mentioned terms in > case.inso),when I use this case.inso and run it gives me an error as shown > below.* > >> stop error > > error: command /misc/home/ghimire/WIEN2k_11/lapw2c lapw2.def failed > 0.194u 0.059s 0:00.98 24.4% 0+0k 17280+0io 23pf+0w >> lapw2 -c -so (12:56:29) Abort > 2813.817u 38.733s 41:43.64 113.9% 0+0k 3377456+0io 41pf+0w >> lapwso (12:14:45) gamma not equal 90 >> lapw1 (11:42:49) 3144.324u 44.979s 31:53.92 166.6% 0+0k 29544+0io >> 96pf+0w > 20.171u 0.217s 0:21.03 96.9% 0+0k 28032+0io 110pf+0w >> lapw0 (11:42:28) gamma not equal 90 > > cycle 1 (Mon Mar 12 11:42:28 JST 2012) (40/99 to go) > > start (Mon Mar 12 11:42:28 JST 2012) with lapw0 (40/99 to go) > > > *Could anyone help me to sort out this error caused in scf cycle. Is there > any way to edit the atom numbers in RLO. > PLease also note that I did this for both non-spin polarized and > spin-polarized case. I observe the similar type of errors. > * > Thank you in advance. > Best wishes > > -- > M. P. Ghimire > NIMS > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
