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    <p>Have you tried with a larger side mesh size? <br>
    </p>
    <p>I may be wrong but it seems to me that the size you used is too
      small to prevent the molecule to interact with itself, which could
      induce undesirable effects especially if the starting 
      configuration is too far from the most stable configuration.</p>
    <p>Hervé</p>
    <p>**********************************************************
      <br>
      Hervé Bulou
      <br>
      IPCMS-DSI
      <br>
      23 rue du Loess
      <br>
      BP43
      <br>
      F-67034 Strasbourg Cedex 2 (FRANCE)
      <br>
      tel +33 (0)3 88 10 70 95
      <br>
      <a class="moz-txt-link-abbreviated moz-txt-link-freetext"
        href="mailto:herve.bulou@ipcms.unistra.fr">herve.bulou@ipcms.unistra.fr</a>
      <br>
      <a class="moz-txt-link-freetext"
        href="http://www.ipcms.unistra.fr/?page_id=9707&lang=en">http://www.ipcms.unistra.fr/?page_id=9707&lang=en</a>
      <a class="moz-txt-link-rfc2396E"
        href="http://www.ipcms.unistra.fr/?page_id=9707&lang=en"><http://www.ipcms.unistra.fr/?page_id=9707&lang=en></a>
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      **********************************************************
    </p>
    <div class="moz-cite-prefix">On 07/10/2022 21:26, kh_f_69 via users
      wrote:<br>
    </div>
    <blockquote type="cite"
      cite="mid:3dc777a9ca5417ad27d7bbc4c310845c@mail.znu.ac.ir">
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          <div dir="ltr" data-setdir="false">Hi</div>
          <div dir="ltr" data-setdir="false">I am investigating the
            adsorption configuration of an organic molecule on platinum
            metal. When relaxing the molecule on the surface, after
            several steps, unfortunately, the structure of my molecule
            changes and actually breaks its bonds and the molecule loses
            its original structure.</div>
          <div dir="ltr" data-setdir="false">I have no idea how to solve
            this problem so that the structure of the molecule is fixed
            and only the configuration is optimized on the surface, any
            help would be great.</div>
          <div dir="ltr" data-setdir="false">My input file is below</div>
          <div dir="ltr" data-setdir="false">Thank you in advance</div>
        </div>
        <div><br>
        </div>
        <div>&CONTROL</div>
        <div>        calculation   = "relax"</div>
        <div>    restart_mode='from_scratch',</div>
        <div>    prefix='.',</div>
        <div>    pseudo_dir = '.',</div>
        <div>    outdir='.',</div>
        <div>                   verbosity = 'high' ,</div>
        <div>                     tstress = .true. ,</div>
        <div>                     tprnfor = .true. ,              </div>
        <div>                      forc_conv_thr =   1.94469e-03</div>
        <div>                       nstep=200</div>
        <div>/</div>
        <div><br>
        </div>
        <div>&SYSTEM</div>
        <div>    </div>
        <div>     ibrav                     = 0</div>
        <div>    nat                       = 75</div>
        <div>    nspin                     = 2</div>
        <div>    ntyp                      = 4</div>
        <div>     occupations= "smearing",</div>
        <div>    smearing= 'methfessel-paxton',</div>
        <div>    degauss=0.02,</div>
        <div>    assume_isolated='2D',</div>
        <div>    ecutwfc=30,</div>
        <div>    ecutrho=240,</div>
        <div>    starting_magnetization =  0.2</div>
        <div>    nosym=.true.</div>
        <div>/</div>
        <div><br>
        </div>
        <div>&ELECTRONS</div>
        <div>    conv_thr         =  1.00000e-07</div>
        <div>    electron_maxstep = 300</div>
        <div>    mixing_beta      =  3.00000e-01</div>
        <div>    mixing_mode = "local-TF"</div>
        <div>   </div>
        <div>/</div>
        <div><br>
        </div>
        <div>&IONS</div>
        <div>    ion_dynamics = "bfgs"</div>
        <div><br>
        </div>
        <div>/</div>
        <div><br>
        </div>
        <div>K_POINTS {automatic}</div>
        <div> 3  3  1  0 0 0</div>
        <div><br>
        </div>
        <div>CELL_PARAMETERS {angstrom}</div>
        <div>  10.922466325  -0.000000001   0.000000000</div>
        <div>  -5.461233163   9.459132775   0.000000000</div>
        <div>   0.000000000   0.000000000  18.000000000</div>
        <div>   </div>
        <div>ATOMIC_SPECIES</div>
        <div>Pt    195.07800  pt_pbe_v1.4.uspp.F.UPF</div>
        <div> H    1.00784     H.pbe-rrkjus_psl.1.0.0.UPF</div>
        <div> O    15.999      O.pbe-n-kjpaw_psl.0.1.UPF</div>
        <div> C    12.0107     C.pbe-n-kjpaw_psl.1.0.0.UPF</div>
        <div>ATOMIC_POSITIONS {angstrom}</div>
        <div><br>
        </div>
        <div>Pt            0.0000077644        1.5765353552     
           16.3472430825</div>
        <div>Pt            1.3653138403        0.7882699234     
           13.9807271384</div>
        <div>Pt            0.0000000000        0.0000000000     
           11.6344210000    0   0   0</div>
        <div>Pt           -0.0000000001        1.5765263758       
          9.3594310000    0   0   0</div>
        <div>Pt           -1.3652992973        3.9413174027     
           16.3472432565</div>
        <div>Pt            0.0000056911        3.1530542088     
           13.9807237385</div>
        <div>Pt           -1.3653117209        2.3647890738     
           11.6344210000    0   0   0</div>
        <div>Pt           -1.3653117210        3.9413154497       
          9.3594310000    0   0   0</div>
        <div>Pt           -2.7306069919        6.3060985669     
           16.3472454145</div>
        <div>Pt           -1.3653034692        5.5178371573     
           13.9807247039</div>
        <div>Pt           -2.7306234418        4.7295791277     
           11.6344210000    0   0   0</div>
        <div>Pt           -2.7306234419        6.3061045235       
          9.3594310000    0   0   0</div>
        <div>Pt           -4.0959140592        8.6708836324     
           16.3472472241</div>
        <div>Pt           -2.7306117082        7.8826191304     
           13.9807317397</div>
        <div>Pt           -4.0959361427        7.0943682015     
           11.6344210000    0   0   0</div>
        <div>Pt           -4.0959361428        8.6708945773       
          9.3594310000    0   0   0</div>
        <div>Pt            2.7306236460        1.5765362703     
           16.3472408801</div>
        <div>Pt            4.0959318247        0.7882691829     
           13.9807260288</div>
        <div>Pt            2.7306234415       -0.0000000002     
           11.6344210000    0   0   0</div>
        <div>Pt            2.7306234414        1.5765263756       
          9.3594310000    0   0   0</div>
        <div>Pt            1.3653164814        3.9413181222     
           16.3472414781</div>
        <div>Pt            2.7306235902        3.1530536188     
           13.9807225982</div>
        <div>Pt            1.3653117206        2.3647890736     
           11.6344210000    0   0   0</div>
        <div>Pt            1.3653117205        3.9413154495       
          9.3594310000    0   0   0</div>
        <div>Pt            0.0000090139        6.3060992417     
           16.3472433990</div>
        <div>Pt            1.3653145269        5.5178365556     
           13.9807237339</div>
        <div>Pt           -0.0000000003        4.7295791275     
           11.6344210000    0   0   0</div>
        <div>Pt           -0.0000000004        6.3061045233       
          9.3594310000    0   0   0</div>
        <div>Pt           -1.3652981764        8.6708842497     
           16.3472450356</div>
        <div>Pt            0.0000064858        7.8826185842     
           13.9807309194</div>
        <div>Pt           -1.3653117212        7.0943682013     
           11.6344210000    0   0   0</div>
        <div>Pt           -1.3653117213        8.6708945771       
          9.3594310000    0   0   0</div>
        <div>Pt            5.4612372260        1.5765360174     
           16.3472433993</div>
        <div>Pt            6.8265475346        0.7882704581     
           13.9807287820</div>
        <div>Pt            5.4612478630       -0.0000000004     
           11.6344210000    0   0   0</div>
        <div>Pt            5.4612478629        1.5765263755       
          9.3594310000    0   0   0</div>
        <div>Pt            4.0959301298        3.9413179086     
           16.3472437141</div>
        <div>Pt            5.4612392613        3.1530548263     
           13.9807252600</div>
        <div>Pt            4.0959361421        2.3647890735     
           11.6344210000    0   0   0</div>
        <div>Pt            4.0959361420        3.9413154493       
          9.3594310000    0   0   0</div>
        <div>Pt            2.7306226904        6.3060990582     
           16.3472459231</div>
        <div>Pt            4.0959300283        5.5178377680     
           13.9807261407</div>
        <div>Pt            2.7306234412        4.7295791273     
           11.6344210000    0   0   0</div>
        <div>Pt            2.7306234411        6.3061045231       
          9.3594310000    0   0   0</div>
        <div>Pt            1.3653155429        8.6708839957     
           16.3472473898</div>
        <div>Pt            2.7306221715        7.8826197992     
           13.9807332565</div>
        <div>Pt            1.3653117203        7.0943682011     
           11.6344210000    0   0   0</div>
        <div>Pt            1.3653117202        8.6708945770       
          9.3594310000    0   0   0</div>
        <div>Pt            8.1918529878        1.5765365561     
           16.3472470691</div>
        <div>Pt            9.5571618390        0.7882735064     
           13.9807363341</div>
        <div>Pt            8.1918713045       -0.0000000006     
           11.6344210000    0   0   0</div>
        <div>Pt            8.1918713044        1.5765263753       
          9.3594310000    0   0   0</div>
        <div>Pt            6.8265457985        3.9413184184     
           16.3472476089</div>
        <div>Pt            8.1918536386        3.1530577791     
           13.9807330558</div>
        <div>Pt            6.8265595836        2.3647890733     
           11.6344210000    0   0   0</div>
        <div>Pt            6.8265595835        3.9413154491       
          9.3594310000    0   0   0</div>
        <div>Pt            5.4612382544        6.3060995578     
           16.3472497009</div>
        <div>Pt            6.8265444294        5.5178407507     
           13.9807341494</div>
        <div>Pt            5.4612478627        4.7295791271     
           11.6344210000    0   0   0</div>
        <div>Pt            5.4612478626        6.3061045229       
          9.3594310000    0   0   0</div>
        <div>Pt            4.0959311982        8.6708847198     
           16.3472515327</div>
        <div>Pt            5.4612362969        7.8826227379     
           13.9807416081</div>
        <div>Pt            4.0959361418        7.0943682009     
           11.6344210000    0   0   0</div>
        <div>Pt            4.0959361417        8.6708945768       
          9.3594310000    0   0   0</div>
        <div> C                  3.95619779    5.17747681   18.32291712</div>
        <div> C                  2.95442915    6.17887277   18.34491198</div>
        <div> C                  1.74931835    5.51976820   18.42013420</div>
        <div> O                  1.93930433    4.17782698   18.45089274</div>
        <div> H                  5.03101126    5.30666171   18.24637459</div>
        <div> H                  3.09401738    7.25466563   18.30950534</div>
        <div> H                  0.71613894    5.85334029   18.44987249</div>
        <div> C                  3.75049106    2.58712572   18.41614957</div>
        <div> H                  2.92137736    1.83776279   18.44425772</div>
        <div> O                  4.92983530    2.23931121   18.40363741</div>
        <div> C                  3.28030354    4.06768486   18.39728890</div>
        <div><br>
        </div>
        <div data-anchor="reply-title"><br>
          <div data-crea="font-wrapper" style="font-family: Tahoma;
            direction: ltr;">--</div>
          <div data-crea="font-wrapper" style="font-family: Tahoma;
            direction: ltr;">khouini fahime,PH.D student<br>
             physical chemistry, university of zanjan</div>
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