[Wien] Same struct file converges for 3 conditions but not in the 4th condition. FAQ and Email archives are not helping.

[Peter Blaha]

I don't know what exactly you want to do and where the structure comes 
from, but it seems you are simulating a flat 5-atom Xe cluster with 
vacuum around it in all dimensions and huge distances between the atoms.

Why would you use 20 k-points for an isolated cluster (or atom/molecule) 
? Do you know the meaning of k-points (and periodic boundaries, 
Bloch-function, ....)

Also remember what I've said many many times before: We are using a 
"linearization" of the energy dependency of the exact radial wave 
function. This is a (very) good approximation near the nucleus, but 
becomes worse and worse for larger distance from the nucleus. Why did 
you increase RMT to 3.7 bohr ???
In particular without HDLOs (but for this huge RMT probably even with 
them) the solution is very inaccurate. There is a good reason why 
setrmt gives a maximum of 2.5 bohr for RMTs and one should change this 
ONLY IF YOU KNOW WHAT YOU ARE DOING.

PS: I've never done a "charged cluster", and in particular not with such 
a huge charge.
Charged periodic cells are still a crude approximation and are more 
appropriate for a supercell (maybe with an impurity), which you want to 
charge ....
Don't expect identical results to a (non-periodic) molecular code.

PPS: It is not so difficult to converge even this very bad setup.
i) Converge one charge state after the other, starting from the previous 
one.
ii) use   PRATT 0.02  for the first 20-40 steps
iii) change the LO-parameters for all Xe-s states to -2.2, because EF 
comes down with higher positive charge and APW and LO energies are 
coming too close, leading to ghostbands

PPPS: According to your scf file, you do not obey any basics of wien2k:

generate struct file
setrmt
run_lapw
save_lapw neutral
change in2c and inm for charge state +1
run_lapw
save_lapw plus-one
change to +2
....
....

When you want to get back to a previous calculation:

restore_lapw  neutral



Am 05.08.2024 um 14:24 schrieb Pranjal Nandi:
> Dear All,
> 
> Hello.
> 
> I am writing this email after possibly going through all the faq and 
> archives.
> 
> I am initialising the attached struct file using prec 1 and -numk 20.
> 
> The scf convergence status for the 4 cases are shown below (Please note, 
> the struct file remains the same for all the cases below)
> 
> 1) uncharged state (no change in NE in in2c and BG charge in inm file) – 
> everything works fine in this case.
> 
> 2) charged +1 (NE reduced by 1 in in2c and -1 BG charge in inm file ) - 
> everything works fine in this case.
> 
> 3) charged +2 (NE reduced by 2 in in2c and -2 BG charge in inm file ) - 
> everything works fine in this case. The same for +3 works as well.
> 
> 4) However for the charged +4 state, I get the following error : STOP 
> L2main - QTL-B Error .
> 
> Lapw2.error is empty. Case.scf2 has no details with the atom numbers (as 
> a result, I am unable to correlate with the FAQs).
> 
> I have done the following.
> 
> 1) Tried increasing RMT from 2.5 to 3 to 3.7 (ensured that there is no 
> charge leakage).
> 
> 2) Also increased the E(0/1/2) of the local orbitals. Still no help.
> 
> 3) Increased lvns to 8 as well
> 
> Therefore, I am not sure how to find a solution to this.
> 
> Any inputs would be very helpful.  I have attached some relevant files. 
> The entire directory can be downloaded from here
> 
> https://ubarcelona-my.sharepoint.com/:f:/g/personal/pnandi_ub_edu/Eln_VJdnfsZHiMUTwQup8mkBPTTkCsusZGmZJyPx8nACfw?e=j4MtuW
> 
> Thank you.
> 
> Bestregards,
> 
> Pranjal
> 
> 
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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