[Wien] Fe-bcc

[Santhy Jaiker]

Dear Wien2k users,
    
   I am facing problem in  Fe –BCC spin polarization calculation.    I optimized the Fe-BCC non magnetic structure without any problem.  I used same parameters for magnetic and non-magnetic calculation.  The Parameters as follows.   
   
  1.     RMT=2.2 Kmax=8.5 k-point=14000 Gmax=14 Core and valence electron separation = -7.0 Ry.]
  2.     LAPW for all orbital except for 3d, for 3d APW
  3.     Switch –in1new
  4.     After running scf calculation, I added LO for 2d orbital (2  1.000   0.000  CONT 1) in case.in1 file.
  5.     Then I runsp-lapw
   
  I got warning in case.scf file and of course QTL warning.
   
WARN : QTL-B value eq.   5.12  in Band of energy   0.30472   ATOM=  1   L=  2
:WARN : You should change the E-parameter in case.in1 or use -in1new switch 

Based on the mailing list (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-October/009855.html),

I ignored the error.  But in the optimization of E vs. V, I got forrtll error.

 forrtl: severe (39): error during read, unit 10, file /home/student/lapw/Fe-BCC/Fe1/./Fe1.vectordn
Image              PC                Routine            Line        Source             
lapw2              0000000000E83DAE  Unknown               Unknown  Unknown
lapw2              0000000000E82FAA  Unknown               Unknown  Unknown
lapw2              0000000000E3EDFA  Unknown               Unknown  Unknown
lapw2              0000000000E0E132  Unknown               Unknown  Unknown
lapw2              0000000000E0D73E  Unknown               Unknown  Unknown
lapw2              0000000000E22CB1  Unknown               Unknown  Unknown
lapw2              0000000000475396  Unknown               Unknown  Unknown
lapw2              0000000000454DFD  Unknown               Unknown  Unknown
lapw2              00000000004650D2  Unknown               Unknown  Unknown
lapw2              0000000000411062  Unknown               Unknown  Unknown
libc.so.6          00002B5884B14AE4  Unknown               Unknown  Unknown
lapw2              0000000000410FA9  Unknown               Unknown  Unknown
ERROR status in Fe1_vol_-12.0
      Thanks in advance for your help
  Regards,
  Santhy Jaiker
   
 


Regards,

Santhy Jaiker
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