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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- 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/ --------------------------------------------------------------------------
