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

[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.
Best regards,
Pranjal




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