[Wien] Large QTL values Ghost bands?

[gpzhang]

Dear Kevin and Peter,

Thank you so much for your great help!


I am very fortunate to have people like you with rich 
experience and dedication to help me out. The ghost is gone,
and the problem is indeed with the structure.
 
Here is my own (mis)understanding which might be use(less)ful for other folks, 
but please correct me if I am wrong.


Solutions for ghostbands

start: Find a ghost (grep QTL)
       If(.optics.or.dos.)then
          ghost=pseudoghost (do not worry)
       endif
       if(ghostsize<=4)then
          ghost=smallghost (let it go)
          else
          ghost=bigghost
       endif

      If(ghost.eq.bigghost) then
          if(.structure.eq.wrong) then
            correct it
          else
          method 1: insert E's from last converged scf run into case.in1
          method 2: run switch -in1new 1
          method 3: check helpfile
          if (none of methods works) then
           : goto start or send to ML
	  endif
      endif
done: Delete the ghost


Guoping


>===== Original Message From Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> 
=====
>> I run into some problems with the ghost bands.
>>
>> My compounds are CoPt and CoPt3 (Pm-3m), with a spin-polarized run. The
>> following question and results are based on CoPt3 (in CoPt I have
>
>These are probably no ghostbands.
>
>However: Are you sure your structure is correct ?
>I can hardly imagine that CoPt forms an alloy with such small NN-distances
>leading to these small RMT values.
>
>> copt
>> P   LATTICE,NONEQUIV.ATOMS:  2123_P4/mmm
>> MODE OF CALC=RELA unit=ang
>>   5.085633  5.085633  6.961565 90.000000 90.000000 90.000000
>> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>           MULT= 1          ISPLIT= 2
>> Co         NPT=  781  R0=0.00005000 RMT=    1.7500   Z: 27.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>>           MULT= 1          ISPLIT= 2
>> Pt         NPT=  781  R0=0.00000500 RMT=    1.7500   Z: 78.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                      0.0000000 1.0000000 0.0000000
>>                      0.0000000 0.0000000 1.0000000
>
>
>                                      P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>--------------------------------------------------------------------------
>
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