<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>

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