Dear Hena, I don't understand the inputs you are using. You are putting...For example, in case.indmc 1 2 3 2 index of 1st atom, number of L's, L1
What is the last digit(2) stands for? Also in case.inorb 1 2 3 2 index of 1st atom, number of L's, L1 same question arises for the last digit (2). Also you are applying U for three atoms but putting values of U and J (Ry) for 5 atoms. Why? 0.53 0.07 0.43 0.07 0.53 0.07 0.43 0.07 0.43 0.07 Regards, Uday Research scholar Dept.of Physics IIT Kanpur > Maybe you can send also the struct file such that I can try. > > On Wed, 27 Jun 2012, Hena Das wrote: > >> @Robert: Yes I used Wien2k orb executables. >> @Tran: I followed your suggestion and tried to do the same in Wien2k. >> The same error appeared even in Wien2k. >> I tried both options : 1 2 3 2 >> 2 2 3 2 >> & >> 1 2 2 3 >> 2 2 2 3 >> Below are the case.indmc and case.inorb files that I have used: >> case.indmc >> -9. Emin cutoff energy >> 3 number of atoms for which density matrix is >> calculated >> 1 2 3 2 index of 1st atom, number of L's, L1 >> 2 2 3 2 dtto for 2nd atom, repeat NATOM times >> 3 1 2 dtto for 2nd atom, repeat NATOM times >> 0 0 r-index, (l,s)index >> case.inorb >> 1 3 0 nmod, natorb, ipr >> PRATT 1.0 BROYD/PRATT, mixing >> 1 2 3 2 >> 2 2 3 2 >> 3 1 2 iatom nlorb, lorb >> 1 nsic 0..AMF, 1..SIC, 2..HFM >> 0.53 0.07 >> 0.43 0.07 U J (Ry) >> 0.53 0.07 >> 0.43 0.07 >> 0.43 0.07 >> >> I hope I am not using any wrong input. Can you please check. >> >> Hena >> >> ________________________________________ >> From: wien-bounces at zeus.theochem.tuwien.ac.at >> [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of >> tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] >> Sent: Wednesday, June 27, 2012 3:22 AM >> To: wien at zeus.theochem.tuwien.ac.at >> Subject: Re: [Wien] Problem in LDA+U calculation >> >> Dear Hena, >> >> Actually, it should work with WIEN2k (I don't know with Wienncm). >> I have tried myself on NiO with >> l=1 and 2 on nickel and l=1 on oxygen and it's running properly. >> The first thing you should do is to try with WIEN2k and >> see if it works or not. If it works with WIEN2k, but not with >> Wienncm, it could be that also a c-shell script of Wienncm has to be >> modified. >> >> But just in case, you can also try this: >> >> replace >> >> 1 2 3 2 >> 2 2 3 2 >> >> by >> >> 1 2 2 3 >> 2 2 2 3 >> >> in case.indmc and case.inorb >> >> F. Tran >> >> On 25.06.2012 17:45, Hena Das wrote: >> >> >I am doing a scf calculation for a particular non-collinear spin >> >configuration. A am using LDA+U method. When I use the following >> >case.inorb and case.indmc files: >> >case.inorb >> > 1 3 0 nmod, natorb, ipr >> >PRATT 1.0 BROYD/PRATT, mixing >> > 1 1 3 >> > 2 1 3 >> > 3 1 2 >> > 1 nsic 0..AMF, 1..SIC, 2..HFM >> > 0.65 0.07 U J (Ry) >> > 0.65 0.07 >> > 0.45 0.07 >> >case.indmc >> >-9. Emin cutoff energy >> > 3 number of atoms for which density matrix is >> >calculated >> > 1 1 3 index of 1st atom, number of L's, L1 >> > 2 1 3 dtto for 2nd atom, repeat NATOM times >> > 3 1 2 index of 1st atom, number of L's, L1 >> > 0 0 r-index, (l,s)index >> > >> >the program executes properly without any error. However when I use the >> >other set of case.inorb and case.indmc files: >> >case.inorb >> > 1 3 0 nmod, natorb, ipr >> >PRATT 1.0 BROYD/PRATT, mixing >> > 1 2 3 2 >> > 2 2 3 2 >> > 3 1 2 >> > 1 nsic 0..AMF, 1..SIC, 2..HFM >> > 0.65 0.07 >> > 0.45 0.07 U J (Ry) >> > 0.65 0.07 >> > 0.45 0.07 >> > 0.45 0.07 >> >case.indmc >> >-9. Emin cutoff energy >> > 3 number of atoms for which density matrix is >> >calculated >> > 1 2 3 2 index of 1st atom, number of L's, L1 >> > 2 2 3 2 dtto for 2nd atom, repeat NATOM times >> > 3 1 2 index of 1st atom, number of L's, L1 >> > 0 0 r-index, (l,s)index >> >the program stops by giving the error: error in Vorb. It is not writing >> >case.vorbup/dn files. In the next set I just use U at the d states as >> >well >> >as at the f states for atom 1 and 2. Am I giving any wrong input? Help >> me >> >to solve this problem. >> > >> >Waiting for suggestions. >> > >> >Best, >> >Hena >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
