[CP2K-user] nonscc dftb problem
simin pahlavi
simin.... at gmail.com
Sun Sep 15 09:49:57 UTC 2019
Dear cp2k users,
I am trying to perform dftb on graphite using cp2k and I have some
questions witch I appreciate any help and comments in advance.
When I am trying to perform dftb using the following input if I let the
cutoff in MGRID section to default value (1 Ry) calculations stop
after 15 steps without writing output, while when I set cutoff to 400 Ry it
works fine. I am new and I am not sure if 400 Ry make sense on nonscc dftb
at all.
1) If my input is set up correctly for these type of calculation.
2) Normally what the range of cuttof in nonscc dftb should be?
3) how should I decide on type of mixing , based on convergence speed up
only?
Thanks in advance,
Regards,
Simin
&MD
ENSEMBLE NPT_I
STEPS 5
TIMESTEP 0.5
TEMPERATURE 2000
&BAROSTAT
PRESSURE [GPa] 50
TIMECON 1000
&END BAROSTAT
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 100.
&END CSVR
&END THERMOSTAT
&END MD
&END MOTION
&FORCE_EVAL
STRESS_TENSOR DIAGONAL_ANALYTICAL
METHOD Quickstep
&DFT
CHARGE 0
MULTIPLICITY 1
# &MGRID
# CUTOFF [Ry] 400
# &END
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH ./pbc-0-3
SK_FILE C C C-C.skf
&END PARAMETER
&END DFTB
EXTRAPOLATION USE_GUESS
&POISSON
PERIODIC XYZ
PSOLVER PERIODIC
&END
&SCF
SCF_GUESS ATOMIC
ADDED_MOS 100
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01 !defult value is zero
&END DIAGONALIZATION
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 1000
&END SMEAR
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 1.5
NBROYDEN 8
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
MAX_SCF 10
&END SCF
&KPOINTS
KPOINT 0 0 0 1
SCHEME GAMMA
FULL_GRID ON
&END
&PRINT
&MULLIKEN
&EACH
MD 1
&END EACH
&END MULLIKEN
&END PRINT
&END DFT
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