Dear Wien2k designers and users,
I want to calculate the spin direction of some special kpoints
such as :Gamma (0 0 0). Since I already get the coeffeients like Alm Blm.
Can I just perform *ψ*|σ|*ψ* to evaluate the spin direction using Alm
instead of both of Alm and Blm? Or can you tell
Dear Wien2k designers and users,
I want to calculate the spin direction of some special kpoints
such as :Gamma (0 0 0). Since I already get the coeffeients like Alm Blm.
Can I just perform *ψ*|σ|*ψ* to evaluate the spin direction using Alm
instead of both of Alm and Blm? Or can you tell
Dear users I increased Emax from 1.5 to 1.9 in case.int file as shown and run x
tetra command but the energy rangy don't increase from 20 eV. Please help me
how to increase it.
RegardsKhan
Title -0.60 0.002 1.900 0.001 # EMIN, DE, EMAX, Gauss-broadening(de) 3 N
0.000 # NUMBER OF
Dear allPlease help me, I got the following error during my calculation.**
Error in Parallel LAPW1** LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014**
check ERROR FILES!Error in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' -
ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' -
Hello Sikander,
The dos (tetra) program looks at all the eigenvalues that were produced by
the lapw1 program that is a part of the SCF cycle. It calculates the DOS
by interpolating and summing those eigenvalues over k-points.
Most likely you need to
* change the upper energy limit for
Hi Sikander,
most likely you made an error in the input. Unfortunately it is impossible
to say with only this information (unless I'm mistaken).
Have you successfully completed some simpler tutorials and calculations
with WIEN2k?
Cheers,
Kevin
On Fri, Nov 21, 2014 at 3:02 PM, sikandar azam
As a followup to some recent questions about converging MSR1a, I wanted to
put a few comments out on the accuracy of a converged MSR1a calculation and
what it really is for everyone.
MSR1a is not something you will find (to my knowledge) in any other DFT
code, it is fundamentally different.
7 matches
Mail list logo
