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.
&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
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