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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120316/16603f45/attachment.htm>
