NEVER try to initialize a case again
Do it just once with LDA or PBE or WC (other functionals are not
implemented in lstart).
run_lapw
save_lapw xxx
edit case.in0 and specify the desired xc-functional
run_lapw
On 04/16/2013 04:34 PM, Mohammed EL KHALIFI wrote:
Dear Wien2k users,
I am i
Dear Wien2k users,
I am interested on the EFG calculations with different functional (to
compare)
all calculations work well except for PBEsol. during initialization step
I'm facing the following error.
ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007
You have to change your atomic co
Hello
i'm working on supercell 2*2*1 , when i have executed the lstart file , i
have this error :
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT
There is likely a problem with your case.struct for the supercell. You
need to send the struct file for anyone to help, but you should try to
figure out what might be wrong with it first.
You should check if the cause is the same as that described at:
http://zeus.theochem.tuwien.ac.at/pipermai
Dear Prof. Peter Blaha sir,
Thank you so much Professor for your response, I appreciate it a lot.
I will do my calculation of LaCoO3 with FSM in Co+3 (6 electron in d-shell) or
Co+2(7 electron in d-shell)?
If your answer is Co+3, How can I do this with 1 electron more?
I apologize for the i
Dear Prof. Peter Blaha sir,
Thank you so much Professor for your response, I appreciate it a lot.
I will do my calculation of LaCoO3 with FSM in Co+3 (6 electron in d-shell) or
Co+2(7 electron in d-shell)?
If your answer is Co+3, How can I do this with 1 electron more?
I apologize for the inco
> In the past message, you said that the trivalent configuration (Co+3) will
> come out automatically.
I think I said this for a 4f ion ???
>
> So, How can I do this in my calculation:
>
>>With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3
>
> After reading your response, I guess that I hav
Dear Prof. Peter Blaha sir,
Thank you so much Professor for your response, I appreciate it.
In the past message, you said that the trivalent configuration (Co+3) will come
out automatically.
So, How can I do this in my calculation:
>With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3
Afte
Dear Prof. Peter Blaha Sir,
Thank you very much for your response. But there are two points necessary to
understanding:
1/ How can I know if an ion of my system wants to be divalent or trivalent
after SCF cycle ?
2/ If I want to use the example of the 3d transition metals, there is Co+3 (6
ele
Don't change case.inst.You do not need to make Eu divalent in case.inst.
We make scf-calculations, and if an ion wants to be divalent, it will come out
automatically. You may need LDA+U or hybrids for EuO !
Am 11.09.2012 21:37, schrieb mostefa djermouni:
> Dear Wien2k Users,
>
> I have used W
Dear Wien2k Users,
I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my
wine2k is compiled with ifort 11.1.080 which the MKL are included.
My problem is :
When I change in .inst the electronic configuration of Eu and make it Divalent,
I found an error like this:
LSTART ENDS
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