Hi Gavin, Glad to hear from you. I am able to remove the error. Now it is asking as following:
(C)2008 by Morteza Jamal #################################### # # Configures and creates case3.int # # #################################### atom 1 is O atom 2 is V *** For Total DOS type 'total' *** *** For finishing type 'end' *** Enter the index of the atom for which you want to plot the DOS? (default:total) 2 Select PDOS for V from: projected dos,user own unitary transformation (give a comma-separated list). what should I give now? On Wed, Mar 25, 2020 at 10:42 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > Disclaimer: I'm not an expert on qtl, but maybe the following can help. > > Step 4 - What else did you put in case.inq besides 6 for QSPLIT on line 3? > > 1 for natom on line 2? > > 2 for iatom on line 3? > > 1 2 nL1 d on line 4 set for only d orbital? > > Step 5 - case.cf_d_eg_t2g is labeled for eg. It looks like you need to > manually adjust the file for a1g. Currently, I cannot help you with that > as I don't know what the unitary transformation matrix would be for that. > If someone else in the list knows, perhaps they will respond. Though, > obtaining the appropriate unitary transformation matrix seemed to be left > to the WIEN2k user (scientific researcher) to determine [2,3]. > > Step 6 - Is your Linux terminal command correct for "cp"? I would expect > it to be something similar to: > > cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g V2O3.cf1 > > For nL1 = 1 above, I think UG (User Guide of WIEN2k 19.1, section 8.22.2, > page 192 [1]) describes that you would need to use .cf1 file. > > 2 1 2 nL1 p d on line 4 instead as an example, I think UG describes need > to have .cf1 file for p orbital and .cf2 file for d orbital. > > Step 7 - What is the error message? Someone might have been able to > suggest a solution if the error message had been provided. > [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html > > On 3/25/2020 6:31 PM, Wasim Raja Mondal wrote: > > Dear Wien2k experts, > I am doing DOS calculation to reproduce > some data for V2O3 corundum trigonal structure. In this distorted structure > octahedra of oxygen atoms, d orbital should be split into single degenerate > a1g and double degenerate eg. I have calculated projected density of states > and I am not finding that. So, I have realized that I have to use rotation > and for that I want to use QTL program. So far, I have done following steps: > > 1. x cif2struct > > 2. init_lapw > > 3. run_lapw > > 4. edited case.inq and used the option qsplit=6 > > 5. copied templet for case_cf_eg_t2g in my directory. > > 6. cp case_cf_eg_t2g to case_cf2 since my atom number V is assigned as 2 > > 7. Getting error. > > > Can you suggest any solution? Is this the way to project d to a1g and eg? > > Thanks in advance > Wasim > > > On Wed, Mar 25, 2020 at 1:49 PM Wasim Raja Mondal <wasimr.mon...@gmail.com> > wrote: > >> Dear expert, >> I am trying to project out t2g and a1g states of V d >> orbitals. For that I want to use qtl program for DOS calculation. I am >> chosing QSPLIT=6 for unitary transformation. For that I copied templet as >> case.cf_d_eg_t2g . >> >> Can you please suggest me how can I proceed next? >> >> >> >> Thanks >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html