Geometry Optimization
SeokYun
kimse... at gmail.com
Tue Nov 13 20:40:01 UTC 2012
Dear users,
I created an input file for Geometry Optimization and ran the file.
It initially works fine, but during the middle of the job, the program just
exits and ends the job.
I checked with TACC, and they informed me that it probably has to do with
my input file and not the nodes nor the system.
Can someone please read over my input file and give me some advice as to
what might be wrong with it?
Thank you in advance.
Here is the input file:
&GLOBAL
PROJECT C20H14O
PRINT_LEVEL MEDIUM
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
MINIMIZER CG
MAX_ITER 200
MAX_FORCE 5.0E-3
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET
POTENTIAL_FILE_NAME ./POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 100
SCF_GUESS RESTART
&OT
MINIMIZER DIIS
&END OT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 40.000 40.000 40.000
&END CELL
&COORD
C 15.02103029 21.43572257 20.18000314
C 12.13797029 19.86029257 20.10217314
C 9.387700286 21.39858257 20.17763314
H 12.31361029 18.71215257 20.04348314
C 9.392820286 24.70136257 20.34288314
H 8.494900286 20.88161257 20.15168314
C 12.16548029 26.11910257 20.41407314
H 8.512790286 25.23974257 20.36974314
C 14.93316029 24.32580257 20.32459314
C 17.27508029 19.49524257 20.06628314
H 15.45990029 24.76075257 20.34681314
C 18.34824029 16.68641257 19.89707314
C 22.15934029 16.83150257 19.89931314
C 22.84514029 19.70026257 20.05987314
O 20.12023029 21.82217257 20.06602314
C 17.05926029 14.17188257 19.77462314
C 22.56556029 11.35336257 19.61229314
C 18.37166029 11.22565257 19.61264314
C 23.67063029 14.35575257 19.78200314
H 12.11085029 26.74907257 20.92021314
H 16.27474029 14.03204257 19.82687314
H 24.60208029 14.24160257 19.67745314
H 22.92407029 10.57705257 19.51190314
C 24.88894029 21.35826257 19.98780314
C 24.78771029 24.12058257 19.80812314
C 27.56932029 19.53722257 20.15068314
C 30.06265029 21.06305257 20.09477314
C 30.04334029 23.99254257 19.90571314
C 27.61230029 25.90008257 19.74150314
H 27.60669029 26.98852257 19.67128314
H 30.96030029 24.58552257 19.88310314
H 30.90325029 20.48235257 20.14647314
H 27.66110029 18.53225257 20.21699314
H 23.86707029 24.53232257 19.76595314
H 17.89108029 10.23014257 19.46794314
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND C
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
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