<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div data-crea="font-wrapper" style="font-family: Tahoma; font-size: 16px; direction: ltr"><div style="font-family: Tahoma; font-size: 16px"></div><div dir="ltr" data-setdir="false" style='font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;'><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></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></div><br><div><br></div></div></body></html>