Hi Pierre, <div><br></div><div>Please find attached. </div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 1, 2022 at 9:11:46 AM UTC pierre.an...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><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><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 1, 2022 at 9:06 AM Mozhdeh Mohammadpour <<a href data-email-masked rel="nofollow">mozhdehmo...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><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.<a href="tel:(508)%20523-5925" value="+15085235925" target="_blank" rel="nofollow">5085235925</a><br> O <a href="tel:(864)%20530-9918" value="+18645309918" target="_blank" rel="nofollow">1.8645309918</a> 10.5352435516 3.<a href="tel:(773)%20378-7355" value="+17733787355" target="_blank" rel="nofollow">7733787355</a><br> C 2.7030432388 10.<a href="tel:(220)%20385-5181" value="+12203855181" target="_blank" rel="nofollow">2203855181</a> 4.6876435603<br> C 4.1732700867 9.9603189034 1.0240943453<br> N 2.8991506163 10.6883182415 1.2661442475<br> H 3.<a href="tel:(985)%20486-1761" value="+19854861761" target="_blank" rel="nofollow">9854861761</a> 8.<a href="tel:(873)%20938-8700" value="+18739388700" target="_blank" rel="nofollow">8739388700</a> 1.1431701506<br> H -0.1880085309 10.<a href="tel:(262)%20835-1377" value="+12628351377" target="_blank" rel="nofollow">2628351377</a> <a href="tel:(787)%20416-9762" value="+17874169762" target="_blank" rel="nofollow">1.7874169762</a><br> H 2.5508970088 10.<a href="tel:(567)%20890-6795" value="+15678906795" target="_blank" rel="nofollow">5678906795</a> 2.<a href="tel:(279)%20464-0551" value="+12794640551" target="_blank" rel="nofollow">2794640551</a><br> H 2.1299266928 10.3641615204 0.<a href="tel:(607)%20642-2197" value="+16076422197" target="_blank" rel="nofollow">6076422197</a><br> H 3.0355380187 <a href="tel:(714)%20950-3356" value="+17149503356" target="_blank" rel="nofollow">11.7149503356</a> 1.0956837331<br> O 0.<a href="tel:(260)%20613-5541" value="+12606135541" target="_blank" rel="nofollow">2606135541</a> 4.1119106453 2.9854064333<br> O 3.<a href="tel:(805)%20940-2904" value="+18059402904" target="_blank" rel="nofollow">8059402904</a> 1.3754030821 0.4432319990<br> O 2.<a href="tel:(424)%20653-2736" value="+14246532736" target="_blank" rel="nofollow">4246532736</a> 7.3594937890 1.9733323490<br> O 2.<a href="tel:(364)%20710-0089" value="+13647100089" target="_blank" rel="nofollow">3647100089</a> 4.5496885449 3.7203336584<br> O 0.<a href="tel:(807)%20386-9327" value="+18073869327" target="_blank" rel="nofollow">8073869327</a> 0.9362711870 1.1791992342<br> O 0.<a href="tel:(320)%20946-5658" value="+13209465658" target="_blank" rel="nofollow">3209465658</a> 6.9222083110 1.2370796929<br> C <a href="tel:(526)%20358-7691" value="+15263587691" target="_blank" rel="nofollow">1.5263587691</a> 4.2364145539 2.8055072683<br> C -0.0298900411 <a href="tel:(250)%20593-6711" value="+12505936711" target="_blank" rel="nofollow">1.2505936711</a> 0.2639322440<br> C 1.1586465418 7.2354266340 2.1521597838<br> C 2.0748435303 3.<a href="tel:(978)%20202-0732" value="+19782020732" target="_blank" rel="nofollow">9782020732</a> 1.3974806427<br> C -1.4989951659 <a href="tel:(507)%20625-4688" value="+15076254688" target="_blank" rel="nofollow">1.5076254688</a> 3.9269434344<br> C 0.<a href="tel:(608)%20445-8523" value="+16084458523" target="_blank" rel="nofollow">6084458523</a> 7.4957060596 3.5591636722<br> N 3.<a href="tel:(352)%20303-3727" value="+13523033727" target="_blank" rel="nofollow">3523033727</a> 4.7004797778 1.1566879493<br> N -0.<a href="tel:(223)%20353-1659" value="+12233531659" target="_blank" rel="nofollow">2233531659</a> 0.7818337399 3.6867315127<br> N -0.<a href="tel:(667)%20459-3665" value="+16674593665" target="_blank" rel="nofollow">6674593665</a> 6.7708798682 3.8005551908<br> H 2.2573306532 2.8914381358 1.2735303210<br> H -<a href="tel:(313)%20618-6778" value="+13136186778" target="_blank" rel="nofollow">1.3136186778</a> 2.5940697631 3.8040335167<br> H 0.4223631525 8.5823245920 3.<a href="tel:(678)%20717-4197" value="+16787174197" target="_blank" rel="nofollow">6787174197</a><br> H 1.3356843384 4.2876690465 0.6354452396<br> H 2.<a href="tel:(862)%20939-2281" value="+18629392281" target="_blank" rel="nofollow">8629392281</a> 1.2004889105 3.1646922029<br> H <a href="tel:(347)%20384-0953" value="+13473840953" target="_blank" rel="nofollow">1.3473840953</a> 7.1914260156 4.3234611998<br> H 3.7006445086 4.5781276394 0.1431021595<br> H 0.1250547760 0.<a href="tel:(902)%20555-9129" value="+19025559129" target="_blank" rel="nofollow">9025559129</a> 2.6733222144<br> H -1.0154320008 6.8922708873 4.<a href="tel:(814)%20207-1591" value="+18142071591" target="_blank" rel="nofollow">8142071591</a><br> H 4.1207144456 4.3752557215 <a href="tel:(816)%20441-0371" value="+18164410371" target="_blank" rel="nofollow">1.8164410371</a><br> H 0.5452077265 1.1075507147 4.3454883057<br> H -1.4367080245 7.0956403426 3.1416203060<br> H 3.<a href="tel:(219)%20511-5888" value="+12195115888" target="_blank" rel="nofollow">2195115888</a> 5.7276855628 1.3237379417<br> H -0.3582206354 -0.2449531115 3.8570766124<br> H -0.<a href="tel:(533)%20653-8126" value="+15336538126" target="_blank" rel="nofollow">5336538126</a> 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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