Hello,
Used with CP2K, USPEX 10.5 creates a file containing the cell parameters
and atom positions named "subsys.uspex", which can conveniently be
included in the Specific files cp2k_options_1 with the line:
@include 'subsys.uspex'
The problem is that the section &SUBSYS in my cp2k_options_1 already contains info about atom types like:
&SUBSYS
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-NLCC-PBE-q4
&END KIND
&END SUBSYS
@include 'subsys.uspex'
and the keyword &SUBSYS cannot be used more than once, whereas it is also present in subsys.uspex:
&SUBSYS
&CELL
ABC [angstrom] 4.0505422775 5.829809608 2.280013981
ALPHA_BETA_GAMMA [deg] 90 90 90
PERIODIC XYZ
&END
&COORD
SCALED
C 0.3181270957 0.5 0
C 0.6818729043 0.5 0.5
C 0.6818729043 0.5 0
C 0.3181270957 0.5 0.5
C 0.725584507 0.1219883189 0.25
C 0.274415493 0.8780116811 0.75
C 0.725584507 0.8780116811 0.75
C 0.274415493 0.1219883189 0.25
&END
&END SUBSYS
I tried to find the source file to remove the lines &SUBSYS and
&END SUBSYS created by USPEX, but there is none. My guess is it's
embedded in the MATLAB file, which cannot be openly modified. So I have
no way to make USPEX work properly with CP2K. Besides it should rather
be a 'cell.uspex' file rather than a 'subsys.uspex' file which is
created by USPEX. This would be easier to place anywhere in the &SUBSYS section.
Please advise.
Thank you,
Xavier