Author Topic: how to solve optamization problem in vnl?  (Read 4352 times)

0 Members and 1 Guest are viewing this topic.

Offline puspa raj adhikari

  • Regular QuantumATK user
  • **
  • Posts: 17
  • Country: in
  • Reputation: 0
    • View Profile
how to solve optamization problem in vnl?
« on: October 2, 2016, 19:25 »
Dear Quantum-wise staffs,
 
                                       i'm trying to optimise TiC nanotube of (14,14) armchair structure but could not success  and shows the error as mentioned below  attached file. plz help me how to solve this problem to optimise it? what is problem in Vnl behind it?

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: how to solve optamization problem in vnl?
« Reply #1 on: October 2, 2016, 21:17 »
Where is the error? The max. force in your system is lower than the threshold. Same for the stress. Lower the threshold and you will see that the system will start to optimize its geometry.

Offline puspa raj adhikari

  • Regular QuantumATK user
  • **
  • Posts: 17
  • Country: in
  • Reputation: 0
    • View Profile
Re: how to solve optamization problem in vnl?
« Reply #2 on: October 3, 2016, 07:41 »
sorry, i cant understand, can u plz elaborate..
you mean here in calculator? i set the linear threshold to '0' and in geometry optimisation
the value for the stress and force is leave defult.. how can i lower the threshold below 0??
thank you sir fore ur response and hope u will again.. :) 

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5565
  • Country: dk
  • Reputation: 93
    • View Profile
    • QuantumATK at Synopsys
Re: how to solve optamization problem in vnl?
« Reply #3 on: October 3, 2016, 07:58 »
1. There is no error in the calculation (log file), so what are you actually asking?
2. Linear threshold is an expert option that should not be touched
3. The stress and force tolerance are the relevant parameters

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: how to solve optamization problem in vnl?
« Reply #4 on: October 3, 2016, 08:45 »
In your python input the thresholds are set to:

max_forces=0.05*eV/Ang,
max_stress=0.05*eV/Ang**3,

The calculated forces and stresses in the log file are:

Max force = 0.0465979 eV/Ang
Max stress =  0.003555 eV/Ang**3

Both are lower than max_forces and max_stress. To start seeing some relaxation, you should set in your python script something like:

max_forces=0.025*eV/Ang,
max_stress=0.0025*eV/Ang**3,

Offline puspa raj adhikari

  • Regular QuantumATK user
  • **
  • Posts: 17
  • Country: in
  • Reputation: 0
    • View Profile
Re: how to solve optamization problem in vnl?
« Reply #5 on: October 4, 2016, 08:02 »
thank you sir, i got it..
but in this type( below attached) of error, how can i proceed??

       THANK YOU IN ADVANCE... :) :) :) :)

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: how to solve optamization problem in vnl?
« Reply #6 on: October 4, 2016, 09:52 »
I think the most likely thing is that you ran out of memory, your system is quite big and you are using a very outdated version of ATK.

Offline puspa raj adhikari

  • Regular QuantumATK user
  • **
  • Posts: 17
  • Country: in
  • Reputation: 0
    • View Profile
Re: how to solve optamization problem in vnl?
« Reply #7 on: October 6, 2016, 10:09 »
haha :) :) may be...
thank you Mr Daniele...
i have tried on new version 16 (trial) but same problem encountered.
this must be due to lack of memory so leaving such big structures...
thanks all of u experts for your suggestion and hlp...