On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points
in the irriducible Brillouin zone.
Then I ran x lapw1
find_bands case -2 1
write_w2win case and then
write_win
In this point I got the error massage as before
Did you execute
Respected Sir,
I have not use the init_w2w. I have done this manually by executing the
command one by one.
Thanking You
On Wed, Sep 4, 2013 at 11:34 PM, Elias Assmann elias.assm...@gmail.comwrote:
On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
Then I used x kgen -so and took the 8*8*8 mesh
Dear Swetarekha Ram,
On 09/01/2013 06:17 PM, Swetarekha Ram wrote:
I am running wannier function programme.
I have followed the UG and could able to reproduce the example.
Now I was running for other compound, with the perovskite structure.
When I put the command write_win case, I got the
Respected Sir,
Thank You sir for your reply.
200 GB is my the disk space not the ram memory.
Here I am writing the complete procedure what I have followed
First I have completed the scf by using the 8*8*8 k mesh.
After completing the scf, I have done the band structure calculation as
Dear users
I am running wannier function programme.
I have followed the UG and could able to reproduce the example.
Now I was running for other compound, with the perovskite structure.
When I put the command write_win case, I got the error as below.
I have checked the memory of my system also,
On 07/10/2013 05:54 AM, Swetarekha Ram wrote:
But my first few line of the case.outputkgen looks like
DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
100
Dear users,
I am trying to calculate the wannier function of perovskite structure.
I have gone through the UG and I could able to do the same for the SrVO3.
But for my present compounds, I am not getting the same band structure with
wien2k and wannier function programme.
I was checking all
On 04/30/2013 04:14 PM, Swetarekha Ram wrote:
I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type
So this is also a perovskite?
Here is the my
Thank you Sir,
For your reply.
I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type
Here is the my case_centres.xyz
X 7.70968951 0.69339674
Dear Users,
I am new to use wien2wannier. But I am getting some error like
wannier90.x: command not found
I have tried both for magnetic and non magnetic system.
I have compiled the code, without any error.
Can Any one tell how to solve this.
--
Swetarekha Ram,
Research Scholar,
You have to install wannier90 and add a path to it.
On 03/26/2013 07:41 AM, Swetarekha Ram wrote:
Dear Users,
I am new to use wien2wannier. But I am getting some error like
wannier90.x: command not found
I have tried both for magnetic and non magnetic system.
I have compiled the code, without
Thank you Prof. Peter Blaha
I have got the wannier90.x
Now, I can proceed further.
On Tue, Mar 26, 2013 at 12:11 PM, Swetarekha Ram swetarekha...@gmail.comwrote:
Dear Users,
I am new to use wien2wannier. But I am getting some error like
wannier90.x: command not found
I have tried both
Dear Sir,
please rule out my name from e-mail list.
Thanks a lot.
Best Regards,
Ching-Tarng Liang
2013/3/26 Peter Blaha pbl...@theochem.tuwien.ac.at
You have to install wannier90 and add a path to it.
On 03/26/2013 07:41 AM, Swetarekha Ram wrote:
Dear Users,
I am new to use
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