I guess the problem is in the "nonmagnetic" calculations.
When using GGA+U you MUST use a spin-polarized setup, i.e. use
init_lapw -sp
However, you can start with non-spinpolarized atoms (instgen -nm before
init_lapw) and also restrict the scf cycle to have zero magnetizations
using:
runsp_c_lapw -orb -so
PS: Did you change case.inorb and indmc for f-electrons ?
PPS: When editing the dmatup/dn files, be sure you don't destroy them
(adding lines, ....)
On 04/17/2018 02:35 PM, Anup Shakya wrote:
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
<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
<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
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
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
