[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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