As mentioned in the UG -in1new is potentially unsave. If problems
occur with -in1new, switch back by using -in1orig
Most likely the problem comes because in the Ba atom the semicore Ba 5p
state is rather high in energy and comes close to the E-parameter for Ba
6p. The 2 lines for the l=1 s
1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?
because x lapw2 calculates only occupied states, while x lapw2
-qtl also includes all unoccupied states in you energy window.
The first :WAR is probably negligible. You don't show us your in1 nor
the relevant part of the sc
Start over again in fresh directories. You must have done something very
wrong. I don't quite understand how you get "1.0" and "2.0" into your
case.in0 files ???
With IFFT parameters I meant: either leave IFFT-parameters at the
default, which means a factor of 2 at the end (except you have H).
Dear Sirs,
I’m having some trouble calculating the effective mass using the results from
the band structure, so I’m going to explain the procedure that I tried.
First I compared the band structure with previous simulations and experimental
results and it is correct.
Looking into the file case.s
> 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?
because x lapw2 calculates only occupied states, while x lapw2
-qtl also includes all unoccupied states in you energy window.
The first :WAR is probably negligible. You don't show us your in1 nor
the relevant part of the s
To strengthen Peter's statement slightly, NEVER use -in1new with MSR1a.
This is almost guaranteed to fail badly.
On Tue, Nov 14, 2017 at 2:59 AM, Peter Blaha
wrote:
> As mentioned in the UG -in1new is potentially unsave. If problems
> occur with -in1new, switch back by using -in1orig
>
> Mos
You don't need to care about this message. It is just for information
and has no effect on your results.
On 11/14/2017 06:12 PM, AJAY SINGH VERMA wrote:
Dear Sir
When i run scf cycle during lapw 0 calculation an error *WARNING: VX
.gt. +1.0 is occur. *This error is present in every cycle form
Try to follow the steps of 3 differents packages to calculate the elastic
properties in the following link and compare with the results in the blog.
https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html
Good Luck
___
Dear All,
Could you please suggest me what are the optimised lattice parameter (a,b,c and
gamma) from below output and how to plot the E vs V curve (monoclinic
ZrO2)?:---
original cell parameters are:
MODE OF CALC=RELA unit=bohr
10.239436
With some more updates for the previous email which support my query.
As Peter Sir, explained
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11268.html]
>From my fitted parameters:Fitparameter are
-2.688055 0.058053 10.219548 0.060908
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