[CP2K-user] [CP2K:16651] maintaining space group
Mozhdeh Mohammadpour
mozhdehmohammadpour at gmail.com
Tue Mar 1 09:14:01 UTC 2022
Hi Pierre,
Please find attached.
On Tuesday, March 1, 2022 at 9:11:46 AM UTC pierre.an... at gmail.com wrote:
> 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 <
> mozhdehmo... 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
>> <(508)%20523-5925>
>> O 1.8645309918 <(864)%20530-9918> 10.5352435516 3.
>> 7733787355 <(773)%20378-7355>
>> C 2.7030432388 10.2203855181 <(220)%20385-5181>
>> 4.6876435603
>> C 4.1732700867 9.9603189034 1.0240943453
>> N 2.8991506163 10.6883182415 1.2661442475
>> H 3.9854861761 <(985)%20486-1761> 8.8739388700
>> <(873)%20938-8700> 1.1431701506
>> H -0.1880085309 10.2628351377 <(262)%20835-1377>
>> 1.7874169762 <(787)%20416-9762>
>> H 2.5508970088 10.5678906795 <(567)%20890-6795> 2.
>> 2794640551 <(279)%20464-0551>
>> H 2.1299266928 10.3641615204 0.6076422197
>> <(607)%20642-2197>
>> H 3.0355380187 11.7149503356 <(714)%20950-3356>
>> 1.0956837331
>> O 0.2606135541 <(260)%20613-5541> 4.1119106453
>> 2.9854064333
>> O 3.8059402904 <(805)%20940-2904> 1.3754030821
>> 0.4432319990
>> O 2.4246532736 <(424)%20653-2736> 7.3594937890
>> 1.9733323490
>> O 2.3647100089 <(364)%20710-0089> 4.5496885449
>> 3.7203336584
>> O 0.8073869327 <(807)%20386-9327> 0.9362711870
>> 1.1791992342
>> O 0.3209465658 <(320)%20946-5658> 6.9222083110
>> 1.2370796929
>> C 1.5263587691 <(526)%20358-7691> 4.2364145539
>> 2.8055072683
>> C -0.0298900411 1.2505936711 <(250)%20593-6711>
>> 0.2639322440
>> C 1.1586465418 7.2354266340 2.1521597838
>> C 2.0748435303 3.9782020732 <(978)%20202-0732>
>> 1.3974806427
>> C -1.4989951659 1.5076254688 <(507)%20625-4688>
>> 3.9269434344
>> C 0.6084458523 <(608)%20445-8523> 7.4957060596
>> 3.5591636722
>> N 3.3523033727 <(352)%20303-3727> 4.7004797778
>> 1.1566879493
>> N -0.2233531659 <(223)%20353-1659> 0.7818337399
>> 3.6867315127
>> N -0.6674593665 <(667)%20459-3665> 6.7708798682
>> 3.8005551908
>> H 2.2573306532 2.8914381358 1.2735303210
>> H -1.3136186778 <(313)%20618-6778> 2.5940697631
>> 3.8040335167
>> H 0.4223631525 8.5823245920 3.6787174197
>> <(678)%20717-4197>
>> H 1.3356843384 4.2876690465 0.6354452396
>> H 2.8629392281 <(862)%20939-2281> 1.2004889105
>> 3.1646922029
>> H 1.3473840953 <(347)%20384-0953> 7.1914260156
>> 4.3234611998
>> H 3.7006445086 4.5781276394 0.1431021595
>> H 0.1250547760 0.9025559129 <(902)%20555-9129>
>> 2.6733222144
>> H -1.0154320008 6.8922708873 4.8142071591
>> <(814)%20207-1591>
>> H 4.1207144456 4.3752557215 1.8164410371
>> <(816)%20441-0371>
>> H 0.5452077265 1.1075507147 4.3454883057
>> H -1.4367080245 7.0956403426 3.1416203060
>> H 3.2195115888 <(219)%20511-5888> 5.7276855628
>> 1.3237379417
>> H -0.3582206354 -0.2449531115 3.8570766124
>> H -0.5336538126 <(533)%20653-8126> 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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>>
>
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