[Wien] Error in LAPW2

[vishal jain]

Thanks you sir,

The value of RMT automatically determined by SET RMT programs. We attached
here input file. if we not SET the RMT values its shows following error

ATOM  1  Fe1        ATOM  4  Fe4
 RMT(  1)=2.20000 AND RMT(  4)=2.20000
 SUMS TO 4.40000  LT.  NN-DIST= 4.68872

    ATOM  2  Fe2        ATOM  4  Fe4
 RMT(  2)=2.20000 AND RMT(  4)=2.20000
 SUMS TO 4.40000  LT.  NN-DIST= 4.68872

   ERROR !!!!!!!!!!!!!!!
 RMT(  3)=2.20000 AND RMT(  6)=2.20000
 SUMS TO 4.40000 GT NNN-DIST= 3.41330

    ATOM  4  Fe4        ATOM  2  Fe2
 RMT(  4)=2.20000 AND RMT(  2)=2.20000
 SUMS TO 4.40000  LT.  NN-DIST= 4.68872

    ATOM  5  Fe5        ATOM  3  Fe3
 RMT(  5)=2.20000 AND RMT(  3)=2.20000
 SUMS TO 4.40000  LT.  NN-DIST= 4.68872

   ERROR !!!!!!!!!!!!!!!
 RMT(  6)=2.20000 AND RMT(  3)=2.20000
 SUMS TO 4.40000 GT NNN-DIST= 3.41330

   ERROR !!!!!!!!!!!!!!!
 RMT(  6)=2.20000 AND RMT(  7)=2.20000
 SUMS TO 4.40000 GT NNN-DIST= 3.59716

   ERROR !!!!!!!!!!!!!!!
 RMT(  6)=2.20000 AND RMT( 11)=2.20000
 SUMS TO 4.40000 GT NNN-DIST= 3.70860

   ERROR !!!!!!!!!!!!!!!
 RMT(  7)=2.20000 AND RMT( 11)=2.20000
 SUMS TO 4.40000 GT NNN-DIST= 3.25345




On Mon, Jan 27, 2014 at 7:17 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Are you sure that your struct file is correct ??
>
> You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular for
> Al only 1.35 ???
>
> Did you, by chance, mix bohr and ang units for the lattice parameters ??
>
>
> On 01/27/2014 02:13 PM, Luis Ogando wrote:
>
>> Dear Vishal Jain,
>>
>>     I believe that this link may be useful :
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
>>     All the best,
>>                    Luis
>>
>>
>>
>> 2014-01-26 vishal jain <vjain045 at gmail.com <mailto:vjain045 at gmail.com>>
>>
>>
>>     Dear All
>>
>>     We are getting following error after 15 scf cycle.
>>
>>     'LAPW2' semicore band ranges too large, ghostband?
>>
>>     Structure file attached with mail and initialization done with these
>>     parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)
>>
>>     Thanks and Regards
>>
>>     Vishal Jain
>>     Research Scholar
>>     Department of Physics
>>     MLSU, Udaipur
>>
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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