[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

[Anup Shakya]

 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
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