ERROR in rs_pw_transfer during cell optimization
Andrzej
kwa... at o2.pl
Wed Mar 4 17:04:02 UTC 2009
Dear Users,
When I tried to perform cell optimization with the input below, I got
an error:
*
*** ERROR in rs_pw_transfer ***
*
*** different rs and pw indentitfiers ***
===== Routine Calling Stack =====
18 rs_pw_transfer_RS2PW_0
17 rs_pw_transfer
16 put_rho0_s_on_grid
15 prepare_gapw_den
14 qs_ks_build_kohn_sham_matrix
13 qs_ks_update_qs_env
12 init_scf_loop
11 scf_env_do_scf
10 qs_energies
9 qs_forces
8 cp_eval_at
7 geoopt_bfgs
6 cp_geo_opt
5 cp_eval_at
4 cp_cg_main
3 geoopt_cg
2 cp_cell_opt
1 CP2K
But the same settings work for ENERGY_FORCE.
Here is the input:
&GLOBAL
PROJECT cellopt
PRINT_LEVEL HIGH
RUN_TYPE CELL_OPT
SAVE_MEM
FLUSH_SHOULD_FLUSH
&END GLOBAL
#&EXT_RESTART
#RESTART_FILE_NAME
#&END EXT_RESTART
&MOTION
&CELL_OPT
KEEP_ANGLES
OPTIMIZER CG
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END CELL_OPT
&GEO_OPT
MAX_ITER 500
# OPTIMIZER CG
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR NUMERICAL
&DFT
# WFN_RESTART_FILE_NAME
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
METHOD GAPW
&END QS
&SCF
MAX_SCF 200
EPS_SCF 1.0E-6
# SCF_GUESS RESTART
&OT
MINIMIZER DIIS
N_DIIS 7
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART_HISTORY OFF
&END
&RESTART
&EACH
QS_SCF 0
&END
ADD_LAST NUMERIC
&END
&END
&END SCF
&XC
&XC_GRID
XC_DERIV SPLINE2
&END XC_GRID
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE GRIMME
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
A 4.279 0.0 0.0
B -2.1395 3.70572 0.0
C 0.0 0.0 5.761
PERIODIC XYZ
&END CELL
&COORD
SCALED
H 0.33333333333333 0.66666666666667 0.97520000000000
H 0.17920000000000 0.82080000000000 0.26880000000000
H 0.66666666666667 0.33333333333333 0.02480000000000
H 0.82080000000000 0.17920000000000 0.73120000000000
H 0.17920000000000 0.35840000000000 0.26880000000000
H 0.82080000000000 0.64160000000000 0.73120000000000
H 0.64160000000000 0.82080000000000 0.26880000000000
H 0.35840000000000 0.17920000000000 0.73120000000000
B 0.33333333333333 0.66666666666667 0.18770000000000
B 0.66666666666667 0.33333333333333 0.81230000000000
Mg 0.00000000000000 0.00000000000000 0.00000000000000
&END COORD
&KIND H
BASIS_SET 6-31G*
POTENTIAL ALL
&END KIND
&KIND B
BASIS_SET 6-31G*
POTENTIAL ALL
&END KIND
&KIND Mg
BASIS_SET 6-31G*
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
I have uploaded cellopt_err.tar file with all input/output/error
files.
Can anyone be so kind and give me any advice how to correct my input?
Andrzej
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