Dear all,
When i use 'x wplot -wf 1' in wien2wannier, an error came out:
Local rotation matrix not orthogonal
i use the template, case.inwplot. what should i edit it?
Looking for your reply.
With regards!
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The operating system /var log files I typically would not remove.
Before attempting to remove any of them, I would ask the operating
system experts if it would be safe to do so. For Ubuntu for example, I
think those experts would be over in the Ubuntu forums at [1].
The 15 GB is quite large
Dear Prof. Gavin,
Apart from that warning, rests are progressing well. Also, the
structure looks similar to earlier DFT calculation. I will go with this.
with regards,
On Sun, 28 Apr 2024 at 21:26, Gavin Abo wrote:
> Sorry, missed a word, that should read "not an error message"
> On
Sorry, missed a word, that should read "not an error message"
On 4/28/2024 9:47 AM, Gavin Abo wrote:
As far as I know, w2web is not able to automatically detect yet if you
have entered the atomic positions correctly for space group 166. So,
the "positions must be specified in rhombohedral
As far as I know, w2web is not able to automatically detect yet if you
have entered the atomic positions correctly for space group 166. So,
the "positions must be specified in rhombohedral coordinates!" is an
error message but a reminder text that will always be there whether you
enter
Dear Prof. Delamora,
After changing all the coordinates I am achieving
rather a complicated struct file as attached.
with regards,
On Sun, 28 Apr 2024 at 20:18, delamora wrote:
> hx is hexagonal x
>
> --
> *De:* Wien en nombre de shamik
>
hx is hexagonal x
De: Wien en nombre de shamik
chakrabarti
Enviado: domingo, 28 de abril de 2024 08:40 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2
It is asking for specifying
It is asking for specifying hx,hy,hzwhat are these?
On Sun, 28 Apr 2024 at 20:06, delamora wrote:
> Use the command;
> hex2rhomb
> hexagonal to rhombohedral
> --
> *De:* Wien en nombre de shamik
> chakrabarti
> *Enviado:* domingo, 28 de abril de 2024 08:00 a.
Use the command;
hex2rhomb
hexagonal to rhombohedral
De: Wien en nombre de shamik
chakrabarti
Enviado: domingo, 28 de abril de 2024 08:00 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2
Dear
Dear Wien2k users,
I want to simulate properties of LiNiO2. However, adopting the
structure (file attached) by bringing it into rhombohedral axis in Vesta,
when I copy the cif file into the working directory & converting it into a
struct file, after save structure, it complains about
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