06.04.2018 10:09, Dr. K. C. Bhamu wrote:
:WARN
:WARNING Sum of forces not small, possible numerical issues
I'd look attentively around this place in the scf.
:WARN : QTL-B value eq. 2.79 in Band of energy -0.76594 ATOM= 7
this is not much, and can easily disappear at the following cycl
Thank you Prof. Lyudmila for the inlined reply.
I shall mention the optimization process: I am using run_lapw
-it -min to relax the structure with TETRA (default), rmt 3, kpt 50
(4x4x2), PBE. Organometallic system (Hybrideperovskite).
I am not sure whether my scf is going well or n
It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1,
before switching to MSR1a. However, I don't see and clear indication that
something is wrong in your output. A large value of :FCHECK is not unusual
in the early stages.
_
Professor Laurence Marks
"Research is to see what e
To be efficient you should:
Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later)
Reduce k-points to 2x2x1 (check later).
run -it -p -fc 10 # crude convergence before structure optimization !
# -p because you want to use the 16 cores. You
have to define a suitab
Dear WIEN2K users and developers,
I have a question regarding the magnetization direction in SOC calculations.
For a general magnetization axis, the Sz component is defined to be along this
axis. But then, along which direction are laying Sx and Sy ( I know that their
mean value is zero but I'
Okay, I will give a try to this approach also.
-ec 0.001 and -fc 5 is enough for the first scf run the MSR1?
regards
Bhamu
On Fri, Apr 6, 2018 at 4:55 PM, Laurence Marks
wrote:
> It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1,
> before switching to MSR1a. However, I do
I suggest -ec 0.1 -fc 10 -cc 0.1 similar to what Peter sent.
N.B., I believe he had a typo, and meant
"Start with an RKmax 0f 2.5 or 2.75 instead of 3 (check later)"
On Fri, Apr 6, 2018 at 8:01 AM, Dr. K. C. Bhamu wrote:
>
> Okay, I will give a try to this approach also.
>
> -ec 0.001 and -fc
Thanks Prof. Peter,
There are some more queries.
For the present system, ~3-3.5 is best-reported rmt. Prof. Oleg reported
3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which
was fine to me. So I kept rmt 3 in the present case.
Yes, I am using 16 core here.
The strategy t
My opinion.
Use *TEMPS* not *TEMP*. It won't matter much but I consider it more
rigorous. I normally use TEMPS 0.0018 which is room temperature. (I have
rarely seen large values help, I think that is a relic of old mixers.)
:FCHECK can be positive or negative, that does not matter. It should bec
I'm not completely sure either without looking into the code.
But from what I remember, the vector (x,y,z) is converted into theta and
phi angles (printed in some scf or outputso file) and this is what is
actually used for rotation.
Regards
On 04/06/2018 01:54 PM, Leandro Salemi wrote:
Dear
Dear Professor Blaha,
Thank you very much for your answer.
I've looked and those angles are given in the case.scfso (2nd line) !
Best regards,
Leandro
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Hi,
Aimed to calculate EFG of Hafnia (monoclinic). Got error message
"L2-main-QTL-B-Error". Please find the screenshots of Case.in1 file for
convenience.
thanks
A. Kumar
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Dear Leandro and Peter,
Thanks for bringing this question up.
Do I understand correctly that the direction like (001) in initso_lapw is
defined with respect to the Cartesian coordinate?
As such, when we say (001), it really means the magnetic moment axis is along
the z-axis, rather than the pri
Dear Jianxin,
The direction chosen in initso is with respect to the lattice vectors (not to
cartesian coordinates).
For a cubic system, it does not really matter but it is not true in general !
For instance, if you have a tetragonal system, the magnetization along 111 does
not mean that the c
Hi Leandro,
If it is with respect to the lattice vectors, is it with respect to the
primitive lattice vectors or conventional lattice vectors, when we have fcc/bcc
or bct structures?
I see in other electronic structure codes that the spin axis coordinate system
is tied to the laboratory ie. Ca
Currently don't know if it is related, but topic sounds similar to the
THETA and PHI I calculated before [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06838.html
] and reciprocal vectors used for klist_band [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12
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