[Wien] (1)Energy parameter (2) Core charge leakage

[stargmoon]

Hi Craig,
 
Yes you are right, we need to consider the LDA+U correction in FeO and NiO. But this is not the reason for the high QTL-B value in my case. Actually, if I started with LDA+U right away after initialization, at the second iteration the program stoped because of too big QTL-B value.

Best,
 
Stargmoon

Craig Plaisance <cplais2 at lsu.edu> wrote:
Since FeO and NiO have localized d-electrons, you may need to use one of the LDA+U methods to get physically relevant results.  I don't know if the use of regular DFT would cause the problems you are experiencing or not.
 
 
----- Original Message ----- 
From: stargmoon 
To: Wien at zeus.theochem.tuwien.ac.at 
Sent: Tuesday, February 15, 2005 10:49 AM
Subject: [Wien] (1)Energy parameter (2) Core charge leakage


Dear Wien developer and community,
 
When I tried to do calculation on FeO and NiO (NaCl structure) with spin-orbit coupling, I met QTL-B problem by using WIEN2k_05. That is the QTL-B value is greater than 7, the program stops. I tried all instructions described in "WIEN2k-FAQ: The SCF cycle fails after a few iterations" and "-in1new" option, too. However the SCF cycle still fails after 2 iterations because of the QTL-B problem. Could you please give me some suggestions? How can I fix this problem?
 
I have also another question is about the core charge leakage. According to the WIEN2k-FAQ, I can check :NEC01 in case.scf whether too much charge is missing. But when I did this, I found the lines ":NEC01: NUCLEAR AND ELECTRONIC CHARGE  34.00000   33.99989  1.00000" for FeO calculation, but I don't understand what the last column 1.00000 means. Could you please tell me the meaning of 1.00000 here?
 
Looking forward to your reply! Thanks in advance!
 
Best,
 
Stargmoon


---------------------------------
Do you Yahoo!?
Yahoo! Search presents - Jib Jab's 'Second Term'
		
---------------------------------
Do you Yahoo!?
 Yahoo! Search presents - Jib Jab's 'Second Term'
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050216/e34f10d4/attachment.html