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