Hi Nguyen,<div><br></div><div>First of all, consider to take a look at the files you have obtained. Things will get clearer, I suppose. PROJECT-work.frc-1_0.xyz is simply the file that contains the forces from the first optimization step. Have a look at <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME">&GLOBAL&PROJECT_NAME</a> in the manual and check what is the default. Now you will understand where these file names come from. </div><div><br></div><div>However, you probably want to change this section:<div><div> &PRINT </div><div> &FORCES </div><div> FILENAME work.frc </div><div> ADD_LAST numeric </div><div> &END FORCES </div><div> &END PRINT</div><div><br></div><div>to this, including the &EACH section:</div><div><br></div><div><div> &PRINT </div><div> &FORCES </div><div> &EACH</div><div> GEO_OPT 1</div><div> &END EACH</div><div> FILENAME ./work.frc </div><div> ADD_LAST numeric </div><div> &END FORCES </div><div> &END PRINT</div></div><div><br></div><div>This will print the forces for each optimization step which is the default and you could leave it away. But later on it gives you some control how often a property will be printed out. The "./" before work.frc will "protect" this file name from having the projects name added before work.frc. Consider also to add a &MOTION&GEO_OPT section as there you can specify the convergence criteria for the forces, for instance.</div><div><br></div><div>Cheers,</div><div>Roger</div><div><br></div><br>On Thursday, May 24, 2012 12:13:15 PM UTC+2, Nguyen Huu Chuong wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hello,
<br>I am still learning how to use cp2k and I would like to print the
<br>forces in a single files with the name "work.frc". However at every
<br>run I get lots of small files:
<br>PROJECT-1.restart
<br>PROJECT-1.restart.bak-1 to PROJECT-1.restart.bak-3
<br>PROJECT-BFGS.Hessian
<br>PROJECT-RESTART.wfn
<br>PROJECT-RESTART.wfn.bak-1 to PROJECT-RESTART.wfn.bak-3
<br>PROJECT-pos-1.xyz
<br>PROJECT-work.frc-1_0.xyz to PROJECT-work.frc-1_13.xyz
<br>
<br>What is wrong in my input file?
<br>&FORCE_EVAL
<br> METHOD Quickstep
<br> &DFT
<br> &MGRID
<br> CUTOFF 300
<br> &END MGRID
<br> &QS
<br> EPS_DEFAULT 1.0E-10
<br> &END QS
<br> &SCF
<br> EPS_SCF 1.0E-6
<br> &MIXING
<br> METHOD DIRECT_P_MIXING
<br> ALPHA 0.4
<br> &END
<br> SCF_GUESS atomic
<br> &END SCF
<br> &XC
<br> &XC_FUNCTIONAL BLYP
<br> &END XC_FUNCTIONAL
<br> &XC_GRID
<br> XC_DERIV SPLINE3_smooth
<br> XC_SMOOTH_RHO SPLINE2
<br> &END XC_GRID
<br> &END XC
<br> &END DFT
<br> &SUBSYS
<br> &CELL
<br> ABC 6.0 6.0 6.0
<br> &END CELL
<br> &COORD
<br> H 0.4981961107 -0.3770945797 1.3666688006
<br> O 0.4999225435 0.6139278384 0.4293782021
<br> H 0.4982568408 1.5974998458 1.3759387319
<br> &END COORD
<br> &KIND H
<br> BASIS_SET DZVP-GTH-BLYP
<br> POTENTIAL GTH-PADE-q1
<br> &END KIND
<br> &KIND O
<br> BASIS_SET DZVP-GTH-BLYP
<br> POTENTIAL GTH-PADE-q6
<br> &END KIND
<br> &END SUBSYS
<br> &PRINT
<br> &FORCES
<br> FILENAME work.frc
<br> ADD_LAST numeric
<br> &END FORCES
<br> &END PRINT
<br>&END FORCE_EVAL
<br>&GLOBAL
<br>
<br> RUN_TYPE GEO_OPT
<br> PRINT_LEVEL LOW
<br>&END GLOBAL
<br>
<br>Yours,
<br>
<br>Nguyen Huu Chuong
<br>Institut für Festkörpertheorie
<br>Westfälische Wilhelms-Universität
<br>Wilhelm-Klemm-Straße 10, 48149 Münster
<br><a href="mailto:nguyen.h...@uni-muenster.de" target="_blank">nguyen.huu.chuong@uni-<wbr>muenster.de</a>
<br>><a href="http://www.uni-muenster.de/Physik.FT/" target="_blank">http://www.uni-muenster.de/<wbr>Physik.FT/</a></blockquote></div></div>