Hi dear,
I make an input file for Phosphoren.when i execut it for atomic position optimization (EXECUTE.single.sh) with optimazed ngridk & rgkmax ,i get this error:
Error(init1): 2*gkmax > gmaxvr 18.0000000 12.0000000
Elapsed time =0m6s
Run completed for file input.xml
and somtimes i get this error:
Error inarraytointeger
Malformed input
Elapsed time =0=0s
Run completed for file input.xml
my optimazed parameter are: ngridk= 40 40 3 (becuse it's sheet) & rgkmax = 9
but when i used :ngridek=8 8 1 & rgkmax=4 ,i didn't get tis error.can you help me?
Best regards,
sahel.loushab