[Wien] help required
arqum hashmi
arqumhashmi at yahoo.com
Sat Mar 17 03:47:44 CET 2012
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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