<div dir="ltr"><div class="gmail_default" style="font-size:small">Hi Mozhdeh,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Could you please attach your output file and the last restart geometry?</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Regards,</div><div class="gmail_default" style="font-size:small">Pierre</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 1, 2022 at 9:06 AM Mozhdeh Mohammadpour <<a href="mailto:mozhdehmohammadpour@gmail.com">mozhdehmohammadpour@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K expert, <div><br></div><div>I am using the PBE method for the CELL optimization of a crystal with MONOCLINIC symmetry. </div><div>Although I use KEEP_SPACE_GROUP true, KEEP_SYMMETRY true, the coordinates in the trajectory file are cubic (alpha_beta_gamma=90). I have to use final coordinates with correct symmetry for VIBRATIONAL_ANALYSIS. </div><div><br></div><div>Here is my input: </div><div>***************************************************************</div><div>&GLOBAL<br> RUN_TYPE  cell_opt<br> PROJECT_NAME  alpha-pbe-cell<br> PRINT_LEVEL  MEDIUM<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD  QUICKSTEP<br> STRESS_TENSOR ANALYTICAL<br> &DFT<br>  BASIS_SET_FILE_NAME  BASIS_SET<br>  POTENTIAL_FILE_NAME  POTENTIAL<br>    &POISSON           <br>   PERIODIC XYZ<br>     POISSON_SOLVER PERIODIC <br>  &END POISSON<br>  <br>  &XC<br>   &XC_FUNCTIONAL PBE<br>   &END XC_FUNCTIONAL<br>   &XC_GRID<br>    ! defaults<br>    XC_SMOOTH_RHO NONE<br>    XC_DERIV PW<br>   &END XC_GRID<br>  &END XC<br>  CHARGE  0<br>  MULTIPLICITY  1<br>  &QS<br>   METHOD  GPW<br>      EXTRAPOLATION USE_GUESS ! required for K-Point sampling<br>  &END QS   <br> &SCF<br>   SCF_GUESS atomic<br>   MAX_SCF 500<br>  &END SCF<br>  <br>  &MGRID<br>   NGRIDS  6<br>   CUTOFF  700<br>   REL_CUTOFF  60<br>  &END MGRID<br>  &PRINT<br>  &END PRINT<br>      &KPOINTS<br>   SCHEME MONKHORST-PACK 2 1 2 <br>   WAVEFUNCTIONS complex<br>   FULL_GRID .TRUE.<br>     VERBOSE true<br>     UNITS CART_ANGSTROM<br>  &END KPOINTS<br> &END DFT<br> &SUBSYS<br>&COORD<br> O     -1.1328313718    10.0971039697     4.5085235925<br> O     1.8645309918    10.5352435516     3.7733787355<br> C     2.7030432388    10.2203855181     4.6876435603<br> C     4.1732700867     9.9603189034     1.0240943453<br> N     2.8991506163    10.6883182415     1.2661442475<br> H     3.9854861761     8.8739388700     1.1431701506<br> H     -0.1880085309    10.2628351377     1.7874169762<br> H     2.5508970088    10.5678906795     2.2794640551<br> H     2.1299266928    10.3641615204     0.6076422197<br> H     3.0355380187    11.7149503356     1.0956837331<br> O     0.2606135541     4.1119106453     2.9854064333<br> O     3.8059402904     1.3754030821     0.4432319990<br> O     2.4246532736     7.3594937890     1.9733323490<br> O     2.3647100089     4.5496885449     3.7203336584<br> O     0.8073869327     0.9362711870     1.1791992342<br> O     0.3209465658     6.9222083110     1.2370796929<br> C     1.5263587691     4.2364145539     2.8055072683<br> C     -0.0298900411     1.2505936711     0.2639322440<br> C     1.1586465418     7.2354266340     2.1521597838<br> C     2.0748435303     3.9782020732     1.3974806427<br> C     -1.4989951659     1.5076254688     3.9269434344<br> C     0.6084458523     7.4957060596     3.5591636722<br> N     3.3523033727     4.7004797778     1.1566879493<br> N     -0.2233531659     0.7818337399     3.6867315127<br> N     -0.6674593665     6.7708798682     3.8005551908<br> H     2.2573306532     2.8914381358     1.2735303210<br> H     -1.3136186778     2.5940697631     3.8040335167<br> H     0.4223631525     8.5823245920     3.6787174197<br> H     1.3356843384     4.2876690465     0.6354452396<br> H     2.8629392281     1.2004889105     3.1646922029<br> H     1.3473840953     7.1914260156     4.3234611998<br> H     3.7006445086     4.5781276394     0.1431021595<br> H     0.1250547760     0.9025559129     2.6733222144<br> H     -1.0154320008     6.8922708873     4.8142071591<br> H     4.1207144456     4.3752557215     1.8164410371<br> H     0.5452077265     1.1075507147     4.3454883057<br> H     -1.4367080245     7.0956403426     3.1416203060<br> H     3.2195115888     5.7276855628     1.3237379417<br> H     -0.3582206354    -0.2449531115     3.8570766124<br> H     -0.5336538126     5.7439459929     3.6326709646<br> &end COORD<br>   &CELL<br>    SYMMETRY  MONOCLINIC<br>   ABC  5.102   11.971   5.458<br>     ALPHA_BETA_GAMMA  90.0 111.71 90.0<br>     PERIODIC XYZ<br>  &END CELL<br>  &KIND C<br>   BASIS_SET  DZVP-GTH-PBE<br>   POTENTIAL  GTH-PBE<br>  &END KIND<br>  &KIND O<br>   BASIS_SET  DZVP-GTH-PBE<br>   POTENTIAL  GTH-PBE<br>  &END KIND<br>  &KIND N<br>   BASIS_SET  DZVP-GTH-PBE<br>   POTENTIAL  GTH-PBE<br>  &END KIND<br>  &KIND H<br>   BASIS_SET  DZVP-GTH-PBE<br>   POTENTIAL  GTH-PBE<br>  &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br> &MOTION<br>  &GEO_OPT<br>   TYPE  MINIMIZATION<br>   KEEP_SPACE_GROUP true<br>   OPTIMIZER  BFGS<br>   MAX_ITER  500<br>  &END GEO_OPT<br> &CELL_OPT<br> KEEP_SPACE_GROUP true<br> KEEP_SYMMETRY true<br> &end cell_opt<br> &PRINT<br>   &RESTART  ON<br>    &EACH<br>     GEO_OPT  50<br>    &END EACH<br>   &END RESTART<br>  &END PRINT<br> &END MOTION<br>&VIBRATIONAL_ANALYSIS<br>  INTENSITIES true<br> &PRINT<br>   &PROGRAM_RUN_INFO ON<br>   &END<br>   &MOLDEN_VIB<br>    FILENAME=alpha-geo-freq-700-60-6.mol<br>   &END<br> &END<br>&END VIBRATIONAL_ANALYSIS<br></div><div>************************************************************************************</div><div>Any comment would be appreciated. </div><div><br></div><div>Kindest regards,</div><div>Mozhdeh</div>
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/bf3c51aa-72df-4cdc-b485-76a09e42c803n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/bf3c51aa-72df-4cdc-b485-76a09e42c803n%40googlegroups.com</a>.<br>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAFnf9grb96iLnJXsw_9ToHf05MpjJ%2BaWNMBJ4DjF7iDyxwQnAQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAFnf9grb96iLnJXsw_9ToHf05MpjJ%2BaWNMBJ4DjF7iDyxwQnAQ%40mail.gmail.com</a>.<br />