Stress Tensor forcing SCF Wavefunction Optimization
Rafael Soler-Crespo
rasole... at gmail.com
Thu May 1 17:06:56 UTC 2014
Hi all,
Just to clarify, what I refer is that the box updating the progress of the
geometry optimization:
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -495.6366242369
Real energy change = -2.2642515093
Predicted change in energy = -2.7904990758
Scaling factor = 0.5267466124
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 95.726
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1432565779
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0773821875
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0232460107
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Is gone, and the program just keeps looping over the SCF wavefunctions. It
could possibly be that the optimization algorithm changed (since I haven't
specified it). Also, I can't find the stresses printed in the log file (or
in a separate file if I specify it).
I checked if the algorithm had changed (say, from BFGS to CG) but it
didn't. It's still BFGS for all my trial runs.
Thanks,
Rafael
On Thursday, May 1, 2014 11:54:13 AM UTC-5, Rafael Soler-Crespo 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/20140501/f7625733/attachment.htm>
More information about the CP2K-user
mailing list