In the positions of your struct file there are some "rounding errors":
You should be able to find this from the error messages:
> 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
> 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792
So look for these positions:
From: Shahrbano Raheme
To: Wien
Sent: Wednesday, 26 August 2015, 16:57:35
Subject: Re: generate bxsf format files
Dear Prof Gavin,Thank you for your helpful reply.Best Regards,S. Rahimi
Dear Prof. Blaha,Thank you for your reply. I tried tosave it, but I couldn’t.
There is no
Dear Professor Blaha
I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
'ROTDEF' - atomposition
Dear Professor Blaha
I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
'ROTDEF' - atomposition
Dear Professor Blaha
I am trying to calculate supercell of KTiOPO4 but i ran into dstart
problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791
'ROTDEF' - atomposition of inde
Maybe you could also send the ps file of the curve such that we can see.
On Wed, 26 Aug 2015, osama rana wrote:
Hello ,i m using LDA+U potential for f orbital system..instead of getting curve
i always get a straight line with some point below it.(it doesnt fit the curve
with BM equation..never
Dear Prof Gavin,Thank you for your helpful reply.S:Rahimi
.
Re: [Wien] generate bxsf format files Gavin Abo Wed, 26 Aug 2015 08:58:09
-0700 Right-click in the Fermi surface window, th
Hello ,i m using LDA+U potential for f orbital system..instead of getting
curve i always get a straight line with some point below it.(it doesnt fit
the curve with BM equation..nevertheless i never get minima..can u tell me
which parameters i should vary or consider..thanks
Right-click in the Fermi surface window, then select File -> Save Fermi
Surface(s) in BXSF format.
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Dear Prof. Blaha,Thank you for your reply. I tried tosave it, but I couldn’t.
There is no save button.Would, you please help me.Best Regards,S.Rahimi
From: Shahrbano Raheme
To: "wien@zeus.theochem.tuwien.ac.at"
Sent: Wednesday, 26 August 2015, 11:41:05
Subject: generate bxsf f
Dear Prof. Plaha,
Thank you for the paper!
Best,
Bin
On Mon, Aug 24, 2015 at 2:00 PM, Peter Blaha
wrote:
> Von: nov...@fzu.cz
> Datum: 07.08.2015 09:30
>
> Dear Bin Shao,
>
> we routinely calculate rare-earth magnetism in oxides and fluorides using
> combination of WIEN2k, Wannier90 and atomi
Thank you sir for the kind reply.
On Wed, Aug 26, 2015 at 4:25 PM, wrote:
> This Emin cutoff in case.indm is set by default to -12 Ry (or -9 Ry in
> older wien2k versions) which is low enough such that all band states are
> used for the calculation of the density matrix. For standard LDA+U
> cal
This Emin cutoff in case.indm is set by default to -12 Ry (or -9 Ry in
older wien2k versions) which is low enough such that all band states are
used for the calculation of the density matrix. For standard LDA+U
calculations Emin should not be changed.
F. Tran
On Wed, 26 Aug 2015, Paresh Chandra
Dear all,
I want to use LDA+U method for my system . I had gone through the set up
procedure for LDA+U calculation in UG manual. But I did not understand
how to set the *Emin cutoff energy *in case.indm file and what does it
mean for ? Any help would be highly appreciated.
Kind Regards
Paresh
Did you try to "save" this in xcrysden.
At least for charge densities (I don't know for FS), you need to "save"
the data in order to generate the bxsf file.
Am 26.08.2015 um 09:11 schrieb Shahrbano Raheme :
Dear wien2k users,
I would like to generate bxsf files by using wien2k+xcrysden
co
Dear wien2k users,I would like to generate bxsf files by using
wien2k+xcrysden combination. I plotted Fermi surface but not found any bxsf
format file.Please help me.Regards,S.Rahimi ___
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