Dear Professor Laurence Marks
Thank you so much for your answer. This discussion was very valuable
Prasad
On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks
wrote:
v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is the
Coulomb and v5x is the exchange.
v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is
the Coulomb and v5x is the exchange. (For a good calculation v5x should be
small, it will never be zero.)
Whether one should use v5 or v5c is something I have debated with myself. I
suspect that there are enough
Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with
spin polarization.
I have one more question.
I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction
I believe I need z-component of Vzero . I found the values below from
Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed and
the recieved error below.
I am doing the calculation in "super" folder only
1. mkdir super2. cd super3. makestruct
4. cp init.struct
If it helps, there are the following related posts:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html
Dear developers and users
I need to calculate work function of a semiconductor. I have not done this
calculation before.
I tried to complete the MgO example in the web (2016-work shop by prof. Blaha)
and watched the video too. It explains the way for creating supercell nicely
and I could
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