Dear
I succeeded in installing Wien2k.23.2 as you advised me.
Now , Init_lapw and run_lapw finished ok .
Again , I tried to do hf_calculation for MoS2.bulk , the hf_calculation is
well done. I tried hf_calculation for the second time for MoS2 bulk, there
is a stop error.
I tried for another bulk
You should look at the BVS, i.e. "grep Bond *tnn" and compare it to what
you have for bulk. You will see that you surface has bad values, so will be
unstable. You need to do a lot more thinking and analysis (weeks) to find a
chemically reasonable surface.
---
Professor Laurence Marks (Laurie)
Yes, R cells are first converted into H (making it already 3 times
larger than the primitive R cell).
The "accepting repeat atoms at z=0" makes the non-stoichiometry. It
leads to 2 identical surfaces and inversion symmetry (cheaper calc), but
non-stoiciometry.
It is not always clear what the
The 6ql slab is created with 1x1x2 supercell with vacuum in Z direction and
accepting repeat atoms at z=0 (using x supercell program). At first the x
supercell convert rhombohedral cell into hexagonal and then from hexagonal
cell I have created the 1x1x2 supercell and then I took the structure
sgroup does NOT add atoms. It will only split or combine positions (and
eventually even reduce the unit cell). It must come from supercell.
PS: I hope you have used MSR1a method for relaxation ? MSR1 does not
move atoms. Are the final forces all small ?
Am 24.07.2023 um 10:30 schrieb Burhan
I'm not sure how you get a non-stoichimetric cell with a multiplicative
number of unit cells, unless you said you want to repeat the atom at z=0.
Of course, without this extra layer, you may not have inversion and get
2 different surface terminations in one calculation. This is the usual
Yes, I have the relax the atomic positions using msr1 method.
I my 6ql slab I have one extra Te atom that generates from sgroup. Is there
any problem with that? Or it just created for symmetry purposes??
On Mon, 24 Jul, 2023, 1:56 pm Peter Blaha, wrote:
> Hi,
> a) Your vacuum is very large,
Hi,
a) Your vacuum is very large, which can create problems and cost a lot
of cpu time. 20 Ang are more than enough.
b) As mentioned before: this is a doped SC, so most likely never a gap
Is it intended ?
d) Did you relax the slab in PBE ? Just the bulk coordinates are
probably
I did not tried yet (lmbj without SOC).
OK let me try with the same directory where I have converged my pbe-GGA
calculation and let you know.
On Mon, 24 Jul, 2023, 1:47 pm , wrote:
> It seems that this calculation was never going to converge. Try to run
> lmBJ-SOC just after GGA-PBE-SOC (and
It seems that this calculation was never going to converge. Try to run
lmBJ-SOC just after GGA-PBE-SOC (and save_lapw) in the same directory.
Is lmBJ without SOC also showing such problems?
On 24.07.2023 10:04, Burhan Ahmed wrote:
The results from the last 20 iterations (for lmbj calculation)
That is very true. I made the slab using the tutorial available in the wien2k user manual by executing x-supercell program. What I found is that the 6ql supercell consist of an extra Te atom. But whenever I try to remove this atom I got multiplicity error. Sir, what is best possible way of making
The results from the last 20 iterations (for lmbj calculation)
Analysis of parameter:
:ENE :DIS :GAP
in bi2te3lmbj.scf (showing last 20 / 1 lines)
--- ENE ---
:ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11941651
:ENE : *WARNING** TOTAL ENERGY IN Ry = -775750.11305258
:ENE
Could you show how the total energy and distance charge evolve during
the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in
case.scf)?
Before using lmBJ-SOC, did you succeed to converge a calculation on your
system using another method, like GGA-PBE or lmBJ without SOC? If yes,
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