Stress Tensor forcing SCF Wavefunction Optimization
Rafael Soler-Crespo
rasole... at gmail.com
Thu May 1 16:54:13 UTC 2014
Hi all,
I'm using the code to print the stresses on a system that I am running.
Currently, the system has the input file I show below. For some reason, if
I take off the evaluation of the stress tensor, it proceeds fine and
carries out one optimization step after the initial SCF Wavefunction
optimization. However, when I desire to evaluate the stress tensor, it just
keeps doing SCF Wavefunction optimizations over and over. Could someone
shed some insight into this?
Could it have to do with me using a numerical form of the stress tensor?
Thanks,
Rafael
=================
INPUT CODE
&FORCE_EVAL
STRESS_TENSOR NUMERICAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD F
DISPERSION F
&PARAMETER
PARAM_FILE_PATH /home/ras536/dftb_parameter_sets/cp2k/scc/
PARAM_FILE_NAME parameter_table
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 200
&OT ON
LINESEARCH 3PNT
PRECONDITIONER FULL_SINGLE
&END OT
&END SCF
&END DFT
&SUBSYS
&CELL
# Change with the system coordinates
ABC 21.50 22.14 100
PERIODIC XYZ
# End of changes
&END CELL
&COORD
# Paste here system coordinates
# End of system coordinates
&END COORD
&END SUBSYS
&PRINT
&STRESS_TENSOR HIGH
FILENAME system_stress.log
&EACH
GEO_OPT 1
&END EACH
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
&GLOBAL
PROJECT geo_opt_syst
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1000
&END GEO_OPT
# Uncomment to allow fixed atoms
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX X
LIST 91 100 101 110 111 120 121 130 131 140 141 150 151 160 161 170 171
180
&END FIXED_ATOMS
&FIXED_ATOMS
COMPONENTS_TO_FIX Y
LIST 1 2 3 4 5 6 7 8 9 10 171 172 173 174 175 176 177 178 179 180
&END FIXED_ATOMS
&END CONSTRAINT
# End of uncomment
&END MOTION
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