Dear All, At first I have performed nonmagnetic GGA+U+SOC calculations for a Sm based system using Wien2k. The energy cut off was set at -6 Ry and the Sm 4f states were included in the calculations. But when I look at the case.dmatup/dn files I can see that there are no Sm 4f electrons either in the spin up/spin down case. I am not able to understand this. Why there is no Sm 4f electron in both the case.dmatup/dn file. Is it because I have performed non-magnetic GGA+U+SO calculations??
Actually I want to perform calculations for Sm in Sm 2+ state in Wien 2k. I have followed some posts which were already there in the mailing list and then tried changing the occupation in case.dmatup/dn file according to what I needed for a Sm2+ valency. I changed the values in case.dmatup files and put 0.989 for ml = -3 -2 -1 0 1 2 (though I am not sure in which term I should change the occupancy as there are 14 terms, but then I checked the following post https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html and then put the occupancy at 1st term for ml=-3, 3rd term form ml =-2, 5th term for ml= -1, 7th term for ml= -1, 9th term for ml =1, 11th term for ml =2 and the 13th term for ml =3 is kept as 0 to make Sm 4f 6 electrons (Sm2+) occupied in spin up. Is it correct to get Sm2+ state??. I have not changed anything in case.dmatdn file. But then when I run x orb-up as suggested by Prof. Blaha https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07647.html I get the following error. forrtl: severe (64): input conversion error, unit 10, file /media/storage1/ smbfirstorbthensonsic1/smborbso/smborbso.dmatup Image PC Routine Line Source orb 00000000004A073A Unknown Unknown Unknown orb 000000000049F236 Unknown Unknown Unknown orb 00000000004532E0 Unknown Unknown Unknown orb 000000000041B91F Unknown Unknown Unknown orb 000000000041AE27 Unknown Unknown Unknown orb 00000000004375FE Unknown Unknown Unknown orb 0000000000434DF8 Unknown Unknown Unknown orb 000000000040A91D init_ 321 init.f orb 0000000000402C01 MAIN__ 103 main.f orb 00000000004025EC Unknown Unknown Unknown libc.so.6 0000148115031830 Unknown Unknown Unknown orb 00000000004024D9 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w error: command /home/kbmaiti/wien2k/orb uporb.def failed There are some discussions for spin polarized calculations but I could not find a single discussion for changing the occupancy in the case of non magnetic GGA+U+SO calculations. I would be very grateful if anyone could help me to perform nonmagnetic GGA+U+SO calculations using Sm2+ valency in Wien2k. Looking forward for some help. Sincerely, Anup Pradhan Sakhya, Ph.D
_______________________________________________ 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