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

[Lyudmila Dobysheva]

05.08.2024 16:24, Pranjal Nandi wrote:
> 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 see that the scf file contains among other things
grep :WAR *scf
:WARN : QTL-B value eq.  10.00 in Band of energy  -0.57855  ATOM=    1 
L=  1
:WARN : You should change the E-parameter for this atom and L-value in 
case.in1 (or try the -in1new
And the file scf2p:
:WARN : QTL-B value eq.  10.00 in Band of energy  -0.57855  ATOM=    1 
L=  1
So it's ATOM=    1  L=  1

For me it looks strange that scf file contains first -3 charge, and then 
-4, and a few :ITE001:  1. ITERATION
:INFO  :        CHARGED CELL with  -3.000
:INFO  :        CHARGED CELL with  -3.000
:INFO  :        CHARGED CELL with  -4.000
:INFO  :        CHARGED CELL with  -4.000
:INFO  :        CHARGED CELL with  -4.000
:INFO  :        CHARGED CELL with  -4.000
You do not clean the directory?

Best wishes
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)