ruct or a non-conventional format of the cif file? Maybe Peter knows.
From: Wien on behalf of Xavier Rocquefelte
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn
Indeed, I used the one from VESTA! Yesteray ni
___
>> From: Wien on behalf of Xavier
>> Rocquefelte
>> Sent: Thursday, June 4, 2020 9:28 AM
>> To: wien@zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] Structure optimization of Beta -Sn
>>
>> Indeed, I used the one from VESTA! Yesteray ni
uwien.ac.at>
Subject: Re: [Wien] Structure optimization of Beta -Sn
Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)
Here is the file I previously sent with modification by hand ...
the cif
format was not totally supported by cif2s
al cif file comes from. From
> cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
>
>
> From: Wien on behalf of Xavier
> Rocquefelte
> Sent: Thursday, June 4, 2020 9:28 AM
> To: wien@zeus.theochem.tuwien.ac.at
&
from. From
cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
From: Wien on behalf of Xavier
Rocquefelte
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta
s with your cif file?
*From:* Wien on behalf of
Xavier Rocquefelte
*Sent:* Thursday, June 4, 2020 9:13 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien
This is strange... Perhaps a conversion problem. Yes I have used the
d not have these two
problems with your cif file?
From: Wien on behalf of Xavier
Rocquefelte
Sent: Thursday, June 4, 2020 9:13 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien
This is strange...
Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)
Here is the file I previously sent with modification by hand ... the cif
format was not totally supported by cif2struct.
Regards
Xavier
) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.
> you sent. With cif2struct, I get "unknown space group name: I41/amds" and
> no struct file is generated.
>
> Did cif2struct work for you?
>
>
>
> --
> *From:* Wien
> on behalf of Xavier Rocquefelte
>
> *Sent:* Wednesday
--
> *From:* Wien on behalf of
> Xavier Rocquefelte
> *Sent:* Wednesday, June 3, 2020 11:54 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
>
> Dear Fabien,
>
> I explained to Shamik that the structure he wa
PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien,
I explained to Shamik that the structure he was using was not correct.
I also sent cif and struct file.
See below a proper case.struct file.
Shamik could you please send email only to the wie
Dear Xacier Sir,
Thank you for your precious time to solve my problem.
The problem I was having, is that after doing cif2struct I am
always getting the struct file attached herewith. Please advise me the
needful.
with regards,
On Thu, 4 Jun 2020 at 12:28, Xavier Rocquefelte <
quefelte
Sent: Wednesday, June 3, 2020 11:54 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Fabien,
I explained to Shamik that the structure he was using was not correct.
I also sent cif and struct file.
See below a proper case.struct file.
Sh
Dear Shamik
I will do as I do with my colleagues who are learning how to use WIEN2k ;)
Use the cif file I previously sent. If you directory is named Beta-Sn,
rename the cif file Beta-Sn.cif.
Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will
generate Beta-Sn.struct
Then initi
;>> 0 0-1 0.7500
>>>8
>>> -1 0 0 0.
>>> 0-1 0 0.0000
>>> 0 0-1 0.00000000
>>>9
>>> 1 0 0 0.5000
>>> 0 1 0 0.
>>> 0 0-1 0.5000
>>> 10
>>> 0 1 0 0.750
*To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>>
>> Dear Dr. Tran,
>>
>> I have used both plain GGA & nlvdw independently & in
>> both cases the results are same. I have used Rmr*Kmax=9
0.7500
> 0 0 1 0.2500
> 16
>
>
>
>
>
> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
In a meaningful way?
*From:* Wien on behalf of
shamik chakrabarti
*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
?
*From:* Wien on behalf of
shamik chakrabarti
*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
I have used both plain
_
From: Wien on behalf of shamik
chakrabarti
Sent: Wednesday, June 3, 2020 9:42 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn
I have used change in volume with a:b:c = constant as a primary optimization.
After optimization of volume I will m
k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Dr. Tran,
>
> I have used both plain GGA & nlvdw independently & in
> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
> GGA. Do you think moving to larger
for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
I have used both plain GGA & nlvdw independently & in both
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do
you think moving to larger Rmt*Kmax m
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,
I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of t
literature:
>
> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Wednesday, June 3, 2020 8:06 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Struc
From: Wien on behalf of shamik
chakrabarti
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -Sn
Dear wien2k users,
I am trying to optimize the structure of Beta
- Sn. However, even
Dear wien2k users,
I am trying to optimize the structure of
Beta - Sn. However, even after 20% increment of the volume there is no sign
of energy minima. I am attaching the struct file herewith this mail
for your consideration.
Looking forward to hearing from you.
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