<div dir="ltr">Dear cp2krs I am optimising some molecules using GEO_OPT. is it possible read a geometry from a restart file? and the cell parameters? I am trying but I cannot :-( concerning the geometry this is what I put in the input: &TOPOLOGY !! COORD_FILE_NAME umsm-nh2.xyz !! COORD_FILE_FORMAT XYZ COORD_FILE_NAME umsm-nh2-1.restart COORD_FILE_FORMAT CP2K &END and this is the error I had: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ A floating point type object was expected, found end of the line, * * | File: 'umsm-nh2-1.restart', Line: 1, Column: 1, Chunk: < > * * O/| * * /| | * * / \ input/cp_parser_methods.F:1194 * ******************************************************************************* Concerning the cell parameters it is even worse: Input: &CELL !! ABC [angstrom] 41.868 41.880 17.564 !! ALPHA_BETA_GAMMA 90. 90. 120. CELL_FILE_FORMAT CP2K CELL_FILE_NAME umsm-nh2-1.restart SYMMETRY NONE &END CELL error: forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read However in the restart file I can see the information are present: [tiana@deneb1 tmp]$ grep -A3 COORD umsm-nh2-1.restart &COORD Zn 7.0975619283291929E+00 1.7345103848396320E+01 1.3189045443483327E+01 Zn 1.3818777106160974E+01 1.8926557862281943E+01 4.4217589353253608E+00 Zn 2.3603220884596876E+00 3.3736335046100855E+01 1.3189876918006378E+01 -- &END COORD and [tiana@deneb1 tmp]$ grep CELL umsm-nh2-1.restart RUN_TYPE CELL_OPT &CELL_OPT TYPE DIRECT_CELL_OPT &END CELL_OPT &CELL MULTIPLE_UNIT_CELL 1 1 1 &END CELL Any idea of/how can I parse that file? Cheers Davide </div>