QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kinda on October 8, 2013, 03:30

Title: Charge missing
Post by: kinda on October 8, 2013, 03:30

I got a problem about charge missiing. I follow your advice given by this web site:
http://quantumwise.com/forum/index.php?topic=308.0#.QVyqIR1J4ug.
The charge still disappears. Then I set electrode_constraint as ElectrodeConstraints.RealSpaceDensity。 The charge doesn't disappear, but computation doesn't converge after 400 steps.
Can you give some advice? Thanks in advance

Title: Re: Charge missing
Post by: Anders Blom on October 8, 2013, 10:39

This is for ATK 2008.10 or older, for which there is no support anymore.

Title: Re: Charge missing
Post by: kinda on October 8, 2013, 10:44

How about 11.8 version？

Title: Re: Charge missing
Post by: Anders Blom on October 8, 2013, 10:50

Although not formally support, I believe on the other hand that you will experience much better convergence of your system in 11.8.

Title: Re: Charge missing
Post by: kinda on October 8, 2013, 11:09

Thanks, I will give it a try.

Title: Re: Charge missing
Post by: kinda on October 8, 2013, 15:05

Quote from: Anders Blom on October  8, 2013, 10:50

Although not formally support, I believe on the other hand that you will experience much better convergence of your system in 11.8.

I want to know something about coordinate shifting as you have mentioned before. Can you give something material about it?

Title: Re: Charge missing
Post by: Anders Blom on October 8, 2013, 15:39

Sorry I don't understand the question.

Title: Re: Charge missing
Post by: kinda on October 8, 2013, 16:17

Quote from: Anders Blom on October  8, 2013, 15:39

Sorry I don't understand the question.

As you mentioned in this topic.http://quantumwise.com/forum/index.php?topic=308.0#.QVyqIR1J4ug.
When atom is out of the unit cell, ATK will do some coordinate shifting.
Or I have mistaken what you mean?

Title: Re: Charge missing
Post by: Anders Blom on October 8, 2013, 16:44

Yes, it's more a question of how to use your old structure in the new version, since the setup of the DeviceConfiguration is different. But in most cases you can just import the old script in the new version so you don't have to worry about this.