Issues in device relaxation

1Deepakupadhyay

I am not able to relax any device structure. Neither Electrode (Left/Right) nor Scattering region is relaxed. Could anyone help me?

Aldilene

Dear @1Deepakupadhyay,
There are two types of structural optimization calculations in NanoDCAL, as you can see below:

(1) relax: where only the atomic positions are allowed to vary. In this case, you should use the following parameters in your calculation:

calculation.name = relax

(2) relax + cell lattice relaxation: which allows for varying the atomic positions and lattice constants. In this case, you should set:

calculation.name = relax calculation. relaxation.fixCentralCellShape = false

I suggest you go through the Nanoacademic tutorial in the Molecular Electronics section: https://docs.nanoacademic.com/nanodcal/Molecular-Electronics/
All the procedures to treat a simple molecular device are available in these tutorials. Please do not hesitate to contact us if you need extra information.

1Deepakupadhyay

Dear Sir @"Aldilene"
I follow the given tutorial, after building the crystal when I relax the electrode the job is finished while in lox.txt file the calculation of the structure relaxation is running.

Aldilene

1Deepakupadhyay
It seems to me everything is going well.
Keep going, and let me know if you have any issues

1Deepakupadhyay

@"Aldilene" in picture you can see the Job has been finished but in log file the calculation is still running. After this no output result is coming. I am facing issues please resolve asap. Why my job getting finished while the calculation in log file is still in running condition?

siaodani

1Deepakupadhyay Hi, could you post your final log file?

1Deepakupadhyay

Dear @"Aldilene", I am still facing the issues in relaxation, please resolve ASAP.

Aldilene

1Deepakupadhyay Please, can you post your input file?

1Deepakupadhyay

Please find the final log file

1Deepakupadhyay

Please find the attached input file.

kpleo

1Deepakupadhyay Hi,

Out staff has tested your input file and everything is fine. Thus ,this case is quite strange and we guess it might be the issue of license. I wonder if you could check whether you put the license file in the proper path. Also please post the license file path if possible and our license technician will take a look on it !

Thanks for the comments,

Peter

1Deepakupadhyay

kpleo I follow the given tutorial (https://docs.nanoacademic.com/nanodcal/mol-elec/Au-Wire/). After the calculation finished, the Atoms_relaxed.xyz and log.txt files have been generated. But the optimized structure can't be loaded in Device Studio. Can you help me to load the optimized structure.

1Deepakupadhyay

This is the license path (C:\Users\Impulse technology\Desktop\DeviceStudio2021A-1\bin). I wonder that my license file path would be incorrect. I have calculated several properties but that time I didn't get any error.