Calculation of orbital moments

Message

SilviaGQ · #1 Post by **SilviaGQ** » Wed Jul 11, 2012 4:17 pm

How can we get the orbital moment in a spin-orbit calculation? I have tried LORBMOM=T, which seems obsolete, and ORBITALMAG=T, which seems to need more additional parameters. Is this documented anywhere in the manual?

Thank you,

#2 Post by **admin** » Wed Jul 11, 2012 4:26 pm

just a silly question: have you set LSORBIT = .True. as well?

SilviaGQ · #3 Post by **SilviaGQ** » Wed Jul 11, 2012 5:44 pm

Yes, of course

SilviaGQ · #4 Post by **SilviaGQ** » Thu Jul 12, 2012 10:11 am

Hello, may I get some documentation about how to calculate orbital moments, and also about how they are determined?

Just switching LORBMOM =T provides some values, but I do not know how they are determined, and they seem a bit too high. Is the total moment in the OUTCAR file the sum of the orbital and spin contributions, or should the orbital moments be added to the "magnetization" in OUTCAR?

Setting just ORBITALMAG=T produces errors and no output. Is there any documentation about how to use these flags?

Thank you in advance.

SilviaGQ · #5 Post by **SilviaGQ** » Fri Jul 13, 2012 11:41 am

Hello, may I get any answer?

SilviaGQ · #6 Post by **SilviaGQ** » Wed Jul 18, 2012 5:17 pm

May get any information about the usage of LORBMOM and ORBITALMAG?

jlbettis · #7 Post by **jlbettis** » Wed Jul 18, 2012 6:43 pm

Silvia,
This forum is monitored by the admins, but the users of the forum answer many of the questions the admins choose not to answer. The tone of you questions seem more like demands. Ask nicely and be patient. =)
<span class='smallblacktext'>[ Edited Wed Jul 18 2012, 06:43PM ]</span>

boris · #8 Post by **boris** » Wed Jul 18, 2012 7:02 pm

Well, I can understand the frustration of having nothing explained in the user manual...

SilviaGQ · #9 Post by **SilviaGQ** » Thu Jul 19, 2012 11:07 am

Thank you for the advice. Do you have any estimation of the average patience we have to wait for? Until now I just got one (very fast) answer putting in doubt we had switched on the SOC in the calculations...

Anyhow, I understand the admin may need some time to answer our queries, this is not the only thing they have to do, of course. I just pretend not to fall in oblivion.

boris · #10 Post by **boris** » Thu Jul 19, 2012 2:01 pm

Meanwhile, what you can do is search the source code for the calculation of the orbital moment and try to understand how they compute it.

If you're using the LDA+U, the orbital moment calculation is located in the LDApU.F90 file

SilviaGQ · #11 Post by **SilviaGQ** » Thu Jul 19, 2012 3:32 pm

Yeah, thank you, that's the desperate solution I am currently applying, but the code is very complex to proceed safely this way without support.