[CP2K-user] [CP2K:16649] maintaining space group
Pierre-André Cazade
pierre.andre.cazade at gmail.com
Tue Mar 1 09:11:31 UTC 2022
Hi Mozhdeh,
Could you please attach your output file and the last restart geometry?
Regards,
Pierre
On Tue, Mar 1, 2022 at 9:06 AM Mozhdeh Mohammadpour <
mozhdehmohammadpour at gmail.com> wrote:
> Dear CP2K expert,
>
> I am using the PBE method for the CELL optimization of a crystal
> with MONOCLINIC symmetry.
> 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.
>
> Here is my input:
> ***************************************************************
> &GLOBAL
> RUN_TYPE cell_opt
> PROJECT_NAME alpha-pbe-cell
> PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
> METHOD QUICKSTEP
> STRESS_TENSOR ANALYTICAL
> &DFT
> BASIS_SET_FILE_NAME BASIS_SET
> POTENTIAL_FILE_NAME POTENTIAL
> &POISSON
> PERIODIC XYZ
> POISSON_SOLVER PERIODIC
> &END POISSON
>
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &XC_GRID
> ! defaults
> XC_SMOOTH_RHO NONE
> XC_DERIV PW
> &END XC_GRID
> &END XC
> CHARGE 0
> MULTIPLICITY 1
> &QS
> METHOD GPW
> EXTRAPOLATION USE_GUESS ! required for K-Point sampling
> &END QS
> &SCF
> SCF_GUESS atomic
> MAX_SCF 500
> &END SCF
>
> &MGRID
> NGRIDS 6
> CUTOFF 700
> REL_CUTOFF 60
> &END MGRID
> &PRINT
> &END PRINT
> &KPOINTS
> SCHEME MONKHORST-PACK 2 1 2
> WAVEFUNCTIONS complex
> FULL_GRID .TRUE.
> VERBOSE true
> UNITS CART_ANGSTROM
> &END KPOINTS
> &END DFT
> &SUBSYS
> &COORD
> O -1.1328313718 10.0971039697 4.5085235925
> O 1.8645309918 10.5352435516 3.7733787355
> C 2.7030432388 10.2203855181 4.6876435603
> C 4.1732700867 9.9603189034 1.0240943453
> N 2.8991506163 10.6883182415 1.2661442475
> H 3.9854861761 8.8739388700 1.1431701506
> H -0.1880085309 10.2628351377 1.7874169762
> H 2.5508970088 10.5678906795 2.2794640551
> H 2.1299266928 10.3641615204 0.6076422197
> H 3.0355380187 11.7149503356 1.0956837331
> O 0.2606135541 4.1119106453 2.9854064333
> O 3.8059402904 1.3754030821 0.4432319990
> O 2.4246532736 7.3594937890 1.9733323490
> O 2.3647100089 4.5496885449 3.7203336584
> O 0.8073869327 0.9362711870 1.1791992342
> O 0.3209465658 6.9222083110 1.2370796929
> C 1.5263587691 4.2364145539 2.8055072683
> C -0.0298900411 1.2505936711 0.2639322440
> C 1.1586465418 7.2354266340 2.1521597838
> C 2.0748435303 3.9782020732 1.3974806427
> C -1.4989951659 1.5076254688 3.9269434344
> C 0.6084458523 7.4957060596 3.5591636722
> N 3.3523033727 4.7004797778 1.1566879493
> N -0.2233531659 0.7818337399 3.6867315127
> N -0.6674593665 6.7708798682 3.8005551908
> H 2.2573306532 2.8914381358 1.2735303210
> H -1.3136186778 2.5940697631 3.8040335167
> H 0.4223631525 8.5823245920 3.6787174197
> H 1.3356843384 4.2876690465 0.6354452396
> H 2.8629392281 1.2004889105 3.1646922029
> H 1.3473840953 7.1914260156 4.3234611998
> H 3.7006445086 4.5781276394 0.1431021595
> H 0.1250547760 0.9025559129 2.6733222144
> H -1.0154320008 6.8922708873 4.8142071591
> H 4.1207144456 4.3752557215 1.8164410371
> H 0.5452077265 1.1075507147 4.3454883057
> H -1.4367080245 7.0956403426 3.1416203060
> H 3.2195115888 5.7276855628 1.3237379417
> H -0.3582206354 -0.2449531115 3.8570766124
> H -0.5336538126 5.7439459929 3.6326709646
> &end COORD
> &CELL
> SYMMETRY MONOCLINIC
> ABC 5.102 11.971 5.458
> ALPHA_BETA_GAMMA 90.0 111.71 90.0
> PERIODIC XYZ
> &END CELL
> &KIND C
> BASIS_SET DZVP-GTH-PBE
> POTENTIAL GTH-PBE
> &END KIND
> &KIND O
> BASIS_SET DZVP-GTH-PBE
> POTENTIAL GTH-PBE
> &END KIND
> &KIND N
> BASIS_SET DZVP-GTH-PBE
> POTENTIAL GTH-PBE
> &END KIND
> &KIND H
> BASIS_SET DZVP-GTH-PBE
> POTENTIAL GTH-PBE
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> TYPE MINIMIZATION
> KEEP_SPACE_GROUP true
> OPTIMIZER BFGS
> MAX_ITER 500
> &END GEO_OPT
> &CELL_OPT
> KEEP_SPACE_GROUP true
> KEEP_SYMMETRY true
> &end cell_opt
> &PRINT
> &RESTART ON
> &EACH
> GEO_OPT 50
> &END EACH
> &END RESTART
> &END PRINT
> &END MOTION
> &VIBRATIONAL_ANALYSIS
> INTENSITIES true
> &PRINT
> &PROGRAM_RUN_INFO ON
> &END
> &MOLDEN_VIB
> FILENAME=alpha-geo-freq-700-60-6.mol
> &END
> &END
> &END VIBRATIONAL_ANALYSIS
>
> ************************************************************************************
> Any comment would be appreciated.
>
> Kindest regards,
> Mozhdeh
>
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