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

[Craig Plaisance]

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


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