SCF does not converge in calculation of defects in bulk silicon
Tianshu Jiang in Beijing
jts2t... at gmail.com
Mon May 28 03:05:00 UTC 2018
Hello everyone,
I did an exercise followed the tutorial in defects in Si
<https://www.cp2k.org/exercises:2017_uzh_cmest:defects_in_silicon?s[]=vacancy>,
but when I dropped an atom in the coordinate part in the input file, the
SCF did not converge.
Does anyone can give any advice? I would appreciate for your help ! Here is
my input file
&GLOBAL
PROJECT silicon8
RUN_TYPE ENERGY
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
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 500
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE
&END KIND
&CELL
ABC 5.430697500 5.430697500 5.430697500
PERIODIC XYZ
&END CELL
&COORD
SCALED
Si 0 0 0
Si 0 2/4 2/4
#Si 2/4 2/4 0
Si 2/4 0 2/4
Si 3/4 1/4 3/4
Si 1/4 1/4 1/4
Si 1/4 3/4 3/4
Si 3/4 3/4 1/4
&END COORD
&END SUBSYS
&END FORCE_EVAL
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