[Wien] lda+u text by Madson & Novak

[Chandrika]

Dear Wien users,
I posted this message a few days back but received no response.
Could any of you tell me if you have successfully run the example of NiO following the text by Madson & Novak in the Wien site.
runsp lapw gets stuck on lcore and mixer. Probably it cannot recognise the inc files which are renamed to case.incup and case.incdn. 
Which command is needed to use these files in lapw?
 Thanks in advance,
Chandrika
  ----- Original Message ----- 
  From: Chandrika 
  To: A Mailing list for WIEN2k users 
  Sent: Tuesday, May 15, 2007 4:15 PM
  Subject: [Wien] lda+u text by Madson & Novak


  Dear Prof Blaha & Wien users,
  I am trying to learn LDA+U using the text by Madson & Novak (2005) (Calculating effective U in APW methods). I am trying to reproduce the NiO example step-by-step but it does not work. The text probably needs to be changed in some parts.
  I list the following:
  (i) Point No 3 , page 1 :Suggested RMT (2.3 & 1.65 for Ni & O) are not accepted by Wien.
  (ii) Point No 5 : Copying NiO_struct_sgroup to NiO.struct does not give the file shown. This will be obtained only if the NiO_super.sgroup is copied.
  (iii) Page 3, End of section III : lstart will run but dstart, dstart -up, -dn do not run unless the cp lines are executed. So there should be a change in order of the statements.
  (iv) Subsequent command of runsp gives mixer error and lcore is not executed.
  Could someone else please repeat this example and help me to understand how to do it.
  thanks
  Chandrika




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