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
<pbl...@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 <vjain...@gmail.com <mailto:vjain...@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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FeCoAl31.17.struct
Description: Binary data
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