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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