In recent versions of WIEN such a large version of QTL-B almost always
indicates an error in the input files. Case.struct is likely fine since
the ground-state calculation works fine. There may be a problem with the
core hole? Are you sure that case.struct, case.inc, and case.in2(c) match?
Che
Dear Minnghao,
IMHO you have been trying to run spin-polarized calculation (runsp_lapw)
and did not choose a spin-polarized calculation while doing init_lapw. Or,
conversely,
you might choose spin-polarized calculation in init_lapw and then run only
run_lapw. Is this true? If yes, start a
Hello Sikander,
Did this happen after init_lapw and run_lapw?
Did init_lapw run correctly? I think this could be some
crude error (probably changing your structure file without
proper init_lapw afterwards).
Tomas
"
Dear All
Please help me, how to solve this problem
Error in LAPW1
Dear Dr. Jorissen
I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for corehole in
the unit-cell.
Can you cheak my input files and help what is wrong?
Thank you for your help
From: Kevin Jorissen
To: A Mailing list for WIEN2k users
Sent: Tuesda
You should use an "extra electron charge" of 1.0 in case.inm when
removing a core electron, not -1.0 as you have. Currently you are
effectively removing two electrons from the system (the core and a
background charge).
I would also recommend using a supercell when doing a core hole
calculation. I
Dear Tomas Kana
Thanks for the reply, no when i give the command
run_lapw -p -ec 0.1
and this run for 3 hours and after that i get this error.
with best regards
sikander
On Tuesday, August 26, 2014 2:14 AM, Tomas Kana wrote:
Hello Sikander,
Did this happen after init_lapw and run_lapw?
Dear Wien Users,
I have a problem in my initso_lapw procedure for spin polarized
calculation. Could you tell me where my mistake is.
hkara@hkara-System-Product-Name:~/Calculation/SrTiO3/sp/so$ initso_lapw
The file so.in2c has been generated automatically
>Please select the direction of th
Dear Sikander,
Could you send me your case.struct file in an attachment and the
parameters of run
(Rmt x Kmax, Gmax, lmax, k-points in 1st Brillouin zone)?
Tomas
"
Dear Tomas Kana
Thanks for the reply, no when i give the command
run_lapw -p -ec 0.1
and this run for 3 hours and aft
Dear McDermott
Thanks for your help.
As there is in the page 122 of the latest version of wien2k user's guide, for
core hole approximation, I set -1.0 in the case.inm because I have not
neutralized the bulk of the ZnO by additional valence electron. are you sure
about you comment? can you explai
Using "-1.0" is correct.
I tried the files and the amount of charge that sloshes around is just
enormous ... Maybe there's a way of getting it to converge, but I think
you need a supercell for ZnO EELS anyway, so I'd recommend getting a 2x2x2
supercell started and seeing if that converges normall
(Note that something already goes wrong with the line "@: Expression
Syntax." which you didn't highlight)
On Tue, Aug 26, 2014 at 7:03 AM, hüsnü kara wrote:
> Dear Wien Users,
>
> I have a problem in my initso_lapw procedure for spin polarized
> calculation. Could you tell me where my mistake
Do you know why you are running SrTiO3 spin-polarized ??
Did you check the resulting magnetic moment of your non-so calculation ??
Am 26.08.2014 16:03, schrieb hüsnü kara:
Dear Wien Users,
I have a problem in my initso_lapw procedure for spin polarized calculation.
Could you tell me where my
Dear Kevin,
Thank you,
Best regards,
2014-08-26 21:24 GMT+03:00 Kevin Jorissen :
> (Note that something already goes wrong with the line "@: Expression
> Syntax." which you didn't highlight)
>
>
> On Tue, Aug 26, 2014 at 7:03 AM, hüsnü kara wrote:
>
>> Dear Wien Users,
>>
>> I have a problem
Dear Blaha,
I don't know in detailed why I am running SrTiO3 spin-polarized but my
supervisor wants. I did't check the resulting magnetic moment of my non-so
calculation .
Best regards,
2014-08-27 8:43 GMT+03:00 Peter Blaha :
> Do you know why you are running SrTiO3 spin-polarized ??
>
> Did y
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