[CP2K-user] Stress Tensor forcing SCF Wavefunction Optimization
Wei Chen
chenw... at gmail.com
Mon Mar 29 06:20:17 UTC 2021
Hi Rafael,
I got the same problem, but when I changed "NUMERICAL" to "ANALYTICAL",
everything is fine. While, I don't know the reason.
Wei
On Friday, May 2, 2014 at 12:54:13 AM UTC+8 ras... at gmail.com wrote:
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210328/503beb7e/attachment.htm>
More information about the CP2K-user
mailing list