[Wien] lapw2-error with wien2k_03

mengqiu cai caimengqiu at yahoo.com.cn
Tue Jun 24 08:10:40 CEST 2003


>a) During a "regular" scf run, the subroutine outp.f is called ONLY 
>when
>large QTL-B values (and hence most likely "ghostbands") are present.

>b) What is in TiO2.help032 at line 1565 ???

>c) case.in2 is NOT compatible between WIEN2k_02 and WIEN2k_03. Its 
>FORMAT has
>changed!!! Thus you cannot run with identical inputs these two program
>versions !!!!

>Regards

  >                                    P.Blaha

 
 
 
Dear P.Blaha:
        Thank you for your help. I have solved my problem. It is because the conflict of the two different version of wien2k_02 and wien2k_03 in the same couputer.
 
sincerely yours
                     
 
                                                  MQ Cai



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