Warning in connectivity generation
Alex
nedo... at gmail.com
Thu Nov 23 02:02:52 UTC 2017
Hi all,
I have a system that contains a molybdenum disulfide (MoS2) sample and a
charged (+1) potassium ion. The MoS2 structure itself gets energy-minimized
without any issues, but in combination with this ion I get a nonstop stream
of GENERATE warnings like this:
GENERATE| Preliminary Number of Bonds generated:
360
GENERATE| WARNING in connectivity generation!
GENERATE| Two molecules/residues named (MOL1) have different number of
atoms.
GENERATE| Molecule starting at position (13) has Nr. <0> of atoms.
GENERATE| while the other same molecules have Nr. <162> of atoms!
GENERATE| Increasing bondparm_factor by 1.05.. An error was found in the
generated
GENERATE| connectivity. Retry...
GENERATE| Present value of BONDPARM_FACTOR ( Infinity ).
When I replace the potassium ion with e.g. a proton, everything is back to
normal.
Here's the DFT section of my input:
&DFT
CHARGE 1
BASIS_SET_FILE_NAME BASIS_SET2
POTENTIAL_FILE_NAME GTH_POTENTIALS2
&MGRID
NGRIDS 5
CUTOFF 500
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 5.0E-6
MAX_SCF 150
ADDED_MOS 100
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
NBROYDEN 8
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
Any suggestions? If you need further info, please let me know.
Thank you,
Alex
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