Yes, the x_lapw script automatically detects whether to use -c or not.
So for any subroutine that you call with 'x' in front of it like 'x
lapw2' [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html
].
On 5/10/2015 8:19 PM, Yundi Quan wrote:
Hi,
For crystal
Thanks.
On Sun, May 10, 2015 at 8:56 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Yes, the x_lapw script automatically detects whether to use -c or not. So
for any subroutine that you call with 'x' in front of it like 'x lapw2' [
Hi,
For crystal structures without inversion symmetry, the complex option -c
has to be used. Does the individual subroutines (such as lapw0, lapw1, and
lapw2) of WIEN2k automatically detect whether to use -c or not? After scf
calculation, I run x lapw1 without the -c option for a crystal with
Your scf calculation is probably non-complex, so you have to remove the
'-c'.
On 5/10/2015 10:24 AM, saurabh samant wrote:
Dear WIEN2k users,
I am doing a spin-polarized mBJ calculation with SO as given in UG.
After the calculation converged successfully, I was trying to plot the
Dear WIEN2k users,
I am doing a spin-polarized mBJ calculation with SO as given in UG. After
the calculation converged successfully, I was trying to plot the
bandstructure after creatiing klist_band by giving the following command:
x lapw1 -band -up -c which gave the following error in
Thank you Gavin abo sir, the problem is resolved by your suggestion.
Saurabh Samant
On Sun, May 10, 2015 at 10:16 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Your scf calculation is probably non-complex, so you have to remove the
'-c'.
On 5/10/2015 10:24 AM, saurabh samant wrote:
Dear
6 matches
Mail list logo
