Messages

1

General Questions and Answers / Re: VCA for elements with different valence electrons

« on: January 18, 2020, 16:16 »

I have a perpetual license.
How would an upgrade relate to that?

2

General Questions and Answers / Re: VCA for elements with different valence electrons

« on: January 17, 2020, 14:14 »

2016.3 Is the free trial fully functional?
How does one specifies the 3rd element, C?

3

General Questions and Answers / Re: VCA for elements with different valence electrons

« on: January 17, 2020, 12:42 »

How do I get the details related to an upgrade?
It seems that currently the SQS alloy can be defined only for binaries. It this right?
What about ternaries?

4

General Questions and Answers / Re: VCA for elements with different valence electrons

« on: January 16, 2020, 22:31 »

Questions:
1) What is the name of the plugin in the Builder that is used for SQS generation?
2) To what version of QuantumATK was the plugin added?
3) Is it possible to add the plugin to an earlier version?
4) Is there an example for how a hexagonal ternary alloy, A(x)B(1-x)C, lattice should be defined before the optimization with EvolutionarySQS ?

Thank you

5

General Questions and Answers / Re: VCA for elements with different valence electrons

« on: January 16, 2020, 13:10 »

Is there a tutorial regarding the supercell approach for alloy modeling, combined with special quasirandom structure (SQS) method ?

6

General Questions and Answers / VCA for elements with different valence electrons

« on: January 16, 2020, 04:37 »

I understood from a previous post that VCA for elements with different valence electrons is not available.
What would you suggest it can be used to estimate the lattice changes for alloys of elements with different # of valence electrons?

7

General Questions and Answers / Re: VCA for elements with different valence electrons

« on: January 16, 2020, 04:30 »

Hi Petr,
What would you suggest should be used instead of VCA in this case?