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General Questions and Answers / Re: about inial spin in scattering region
« on: October 29, 2013, 08:33 »
I get what you mean in the help document. Thank you very much

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General Questions and Answers / Re: about inial spin in scattering region
« on: October 29, 2013, 03:25 »
I think you mean that 1 and -1 means spin up and spin down for a electron respectively. But for a particular element atom， there are some valent electrons in outmost orbits and each electron has a spin direction. Should i sum up all the spin directions to determine the total spin of the element atom.

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General Questions and Answers / about inial spin in scattering region
« on: October 28, 2013, 10:39 »
I want to give some atoms initial spin in scattering region in 11.8. But I note that the initial spin must given betweeen -1 and 1. I don't know the reason. And what's the unit of spin in ATK? Thank you in advance.

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General Questions and Answers / Re: Charge missing
« 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?

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General Questions and Answers / Re: Charge missing
« 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?

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General Questions and Answers / Re: Charge missing
« on: October 8, 2013, 11:09 »
Thanks, I will give it a try.

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General Questions and Answers / Re: Charge missing
« on: October 8, 2013, 10:44 »
How about 11.8 version？

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General Questions and Answers / Charge missing
« 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

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