CP2K¶
Input - Coordinates Section¶
Output¶
&MOTION
&CELL_OPT
OPTIMIZER CG
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END CELL_OPT
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.0E-04
MAX_FORCE 1.0E-04
RMS_DR 1.0E-04
RMS_FORCE 1.0E-04
MAX_ITER 200
OPTIMIZER LBFGS
&END GEO_OPT
&PRINT
&TRAJECTORY LOW
FILENAME __STD_OUT__
FORMAT XMOL
&END TRAJECTORY
&FORCES LOW
FILENAME __STD_OUT__
FORMAT XMOL
&END FORCES
&CELL LOW
FILENAME __STD_OUT__
&END CELL
&END PRINT
&END MOTION