Truble with FERWE tag

[Jianguo Si]

Dear VASP Team,

Recently, I want to use VASP to preform some non-equilibrium physics calculations with FERWE tag. But unfortunately, I met some troubles.

I have done two tests as follwoings,

case-1: If I set the FERWE as

Code: Select all

FERWE = 48*0.9999 176*0 48*0.9999 176*0  48*0.9999 176*0 ...48*0.9999 176*0 48*0.9999 176*0  48*0.9999 176*0

for 224 bands and 64 K-points(set by explicit k-point mesh mode artificially), the code runs well.

case-2: If I set the FERWE as

Code: Select all

FERWE = 46*1 0.5116 0.5116 0.5116 0.0013 0.0013 0.0011 0.0011 171*0 46*1 0.8762 0.4285 0.2732 0.0526 0.0526 0.0001 172*0 47*1 0.9892 0.23330.0004 0.0004 0.0003 172*0 47*1 0.9999 0.071 0.0014 174*0 46*1 0.9973 0.9973 0.0141 0.0141 174*0 45*1 0.997 1 0.9983 0.0739 0.0029 0 0 0 0 0 0 0.0001 167*0 44*1 0.9979 1 1 0.9859 0.2352 0.0004 0.0004 0.001 0 0.0026 0 0 0.0001 167*0 42*1 0.9986 0.9986 0.9999 0.9988 0.876 0.4297 0.2732 0.0539 0.054 0.0003 0.0001 0 0.0001 0.0001 168*0 41*1 0.9999 0.9989 0.9952 0.9999 0.9996 0.8761 0.4288 0.2732 0.0573 0.0538 0.0003 0 0 0 0.0001 0.0001 167*0 43*1 0.9981 0.9946 0.9999	0.9996 0.9841 0.0366 0.0331 0.0006 0.0007 0.0002 0.0019 0.0001 169*0 45*1 0.9939 0.9998 0.998 0.0192 0.0003 0.0021 0 0 0 0 0.0002 168*0 44*1 0.9965 0.9974 0.9968 0.9983 0.0099 0.0056 174*0 44*1 0.9965 0.9974	0.9968 0.9983 0.0099 0.0056 174*0 45*1 0.9939 0.9998 0.998 0.0192 0.0003 0.0021 0 0 0 0 0.0002 168*0 43*1 0.9981 0.9946 0.9999 0.9996 0.9841 0.0366 0.0331 0.0006 0.0007 0.0002 0.0019 170*0 41*1 0.9999 0.9989 0.9952 0.9999 0.9996 0.8761 0.4288 0.2732 0.0574 0.0537 0.0003 0 0 0 0.0001 0.0001 167*0 43*1 0.9998 0.9994 1 0.9995 0.9882 0.2339 0.0004 0.0005 0.0009 0.0002 0.0007 0 0 0.0001 167*0 44*1 0.9999 0.9974 0.9999 0.9989 0.0157 0.0003 0.0011 0 0 0 0 0.0001 168*0 46*1 0.9997 0.9995 0.0002 0.0002 0.0008 173*0 43*1 0.9999 0.9999 1 0.9999 0.9999 0.0002 0.0002 174*0 46*1 0.9997 0.9995 0.0002 0.0002 0.0008 173*0 44*1 0.9999 0.9974 0.9999 0.9989 0.0157 0.0003 0.0011 0 0 0 0 0.0001 168*0 43*1 0.9998 0.9994 1 0.9995 0.9882 0.2339 0.0004 0.0005 0.0009 0.0002 0.0007 0 0 0.0001 167*0 43*1 0.999 0.999 1 0.9994 0.9862 0.0322 0.0322 0.0006 0.0005 0.0001 0.0002 170*0 44*1 0.9995 0.9992 0.9999 0.9994 0.0722 0.0018 0 0 0.0001 0 0 0.0001 168*0 44*1 0.9993 0.998 0.9987 0.9998 0.0065 0.0023 174*0 45*1 0.9999 0.9997 0.9999 0.0004 0.0002 0.0001 0 0 0.0001 170*0 45*1 0.9999 0.9997 0.9999 0.0004 0.0002 0.0001 0 0 0.0001 170*0 44*1 0.9993 0.998 0.9987 0.9998 0.0065 0.0023 174*0 44*1 0.9995 0.9992 0.9999 0.9994 0.0722 0.0018 0 0 0.0001 0 0 0.0001 168*0 44*1 0.9998 0.9992 0.9999 0.9997 0.0141 0.0003 0.0004 0 0.0001 171*0 .....  44*1 0.9998 0.9992 0.9999 0.9997 0.0141 0.0003 0.0004 0 0.0001 171*0 44*1 0.9997 0.9997 0.9993 0.9993 0.0123 0.0123 174*0 44*1

for same bands and Kpoints, the code aborted with "Error reading item FERWE from file INCAR. Error code was IERR= 5 ... ." I have checked the occupations carefully and confirmed that the number of occupations is right for 224 bands and 64 K-points. Why such setting is bad for VASP codes? Is there a maximum value for the input string? I want to fix this problem by revising the source codes, but I don't know which parameters is for this. Please kindly give me some suggestions. Thanks for all disscutions and reply!

Best & Regards!
Jianguo Si

[Jianguo Si]

Sorry for the wrong spelling of "trouble" in the title.