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

[Peter Blaha]

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
> 
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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