I am using wien2k 17.1
when i try x lapw2 -emin -1.0 -up -so -p it works and scf2up file is not empty
Bushra
On Thursday, July 12, 2018, 5:23:37 AM GMT+5, BUSHRA SABIR
wrote:
Respected P.Blaha,
Thanks for guiding me, i was really not doing it in proper way.
so this time i plotted PD
It worked. Thank you all for your help.
On 12 July 2018 at 19:50, Peter Blaha wrote:
> If you make a 2x2x2 supercell and replace half of the Mn by Ca in a
> particular order, this is the same as when doing a "1x1x1 supercell" (??)
> and replacing 1 out of the 2 Mn atoms.
>
> If you replace the M
If you make a 2x2x2 supercell and replace half of the Mn by Ca in a
particular order, this is the same as when doing a "1x1x1 supercell"
(??) and replacing 1 out of the 2 Mn atoms.
If you replace the Mn atoms "randomly" (splitting multiplicities of 2
into 2x1), you will get something different
It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca
On Thu, 12 Jul 2018, 7:30 pm Riyajul Islam, wrote:
> I did change some atoms. First I made supercell of MnFe2O4 then I replaced
> Mn with Ca.
>
> On Thu, 12 Jul 2018, 7:28 pm Laurence Marks,
> wrote:
>
>> As was mentioned befo
I did change some atoms. First I made supercell of MnFe2O4 then I replaced
Mn with Ca.
On Thu, 12 Jul 2018, 7:28 pm Laurence Marks,
wrote:
> As was mentioned before, the cell you have is Pmma. If you want a 2x2x2
>> supercell, you need to change just one atom and/or break symmetry.
>>
>> N.B., C
>
> As was mentioned before, the cell you have is Pmma. If you want a 2x2x2
> supercell, you need to change just one atom and/or break symmetry.
>
> N.B., Ca6+? Unreasonable, it may never converge.
>
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h
When I run x symmetry I get the same error as I mentioned earlier.
On 12 July 2018 at 18:42, Riyajul Islam wrote:
> On 12 July 2018 at 18:40, Riyajul Islam wrote:
>> On 12 July 2018 at 18:40, Riyajul Islam wrote:
>>> On 12 July 2018 at 18:39, Riyajul Islam wrote:
On 12 July 2018 at 18:36,
On 12 July 2018 at 18:40, Riyajul Islam wrote:
> On 12 July 2018 at 18:39, Riyajul Islam wrote:
>> On 12 July 2018 at 18:36, Riyajul Islam wrote:
>>> These are the structure files. I'm still having the same problem in
>>> symmetry.
>>>
>>> On 12 July 2018 at 07:01, Gavin Abo wrote:
The FA
On 12 July 2018 at 18:36, Riyajul Islam wrote:
> These are the structure files. I'm still having the same problem in symmetry.
>
> On 12 July 2018 at 07:01, Gavin Abo wrote:
>> The FAQ page [
>> http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says you
>> can also use special labe
Are you using an older wien2k version, I vaguely remember that the -all
option had a bug some time ago.
On 07/12/2018 02:23 AM, BUSHRA SABIR wrote:
Respected P.Blaha,
Thanks for guiding me, i was really not doing it in proper way.
so this time i plotted PDOS in states/Ry and select range
use
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