[Wien] help required

[Peter Blaha]

grep :RKM case.scf

It will tell you, what the actual RKMax is, which was reduced automatically due to the
NMATMAX value set during installation of WIEN2k (memory-limitation).

Am 17.03.2012 03:47, schrieb arqum hashmi:
> Dear users
>
> previously i asked about one system with 50 atoms in a unit cell. Now i am runing another system for surface spin polarized calculation with 50 atoms in unit cell and after
> initialization. i start scf calculation with energy and charge convergence criteria 0.0001.
>
> during scf cycle it gives these warnings.
>
> hashumi at spin4:/data2/hashumi/WIEN2k/surface104> grep -e :WARN *.scf
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : QTL-B value eq. 2.25 in Band of energy -0.44459 ATOM= 24 L= 1
> :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new
> :WARN : QTL-B value eq. 2.43 in Band of energy -0.39736 ATOM= 10 L= 1
> :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : RESULT OF INTEGRATION: 460.04827; SHOULD BE: 460.00000
> :WARN : RESULT OF INTEGRATION: 460.04827; SHOULD BE: 460.00000
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
> :WARN : WARNING: RKmax reduced due to NMATMAX
>
> should i change the values as given in warnings and start again these calculation or these are ignorable???????????????
>
> i will be very thankful to you.
>
> Thanks and Regards
> Arqum Hashmi
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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