Dear wien2k users,
I have performed a 56 atom / unit cell calculation for a
ferrimagnetic material. It was well converged both in energy and charge by
60 iterations. 14 K points were used for this calculation. Then I have
generated a 2x1x1 supercell having 112 atoms / supercell. This was
Follow the science, not the DFT.
1) Unless you have a large grain size and synchotron data I really
wonder about the logic of removing 1 atom in a 2x1x1 supercell.
Particularly if this is an oxide, have you made it a metal whereas it
should be an insulator? Does the fit pass significance tests
Dear Laurence Marks Sir,
Yes this is an oxide and it is an insulator and probably I have made it
a metal by creating *cationic vacancies*. Sir I will let you know the detail
after checking it from case.output2. But Sir, please forgive my curiosity, I
could not wait to ask you and also going
Check the confidence levl, e.g. t-test (i am not an expert with this
package). Xrd Reitfeld is as susceptible to GIGO as DFT.
On Sep 5, 2011 11:58 AM, shamik chakrabarti shamikphy at gmail.com wrote:
Dear Laurence Marks Sir,
Yes this is an oxide and it is an insulator and probably I have made
Dear Laurence Marks Sir,
Thank you very much for your response. I have understood
what you want to say.
with best regards,
2011/9/5 Laurence Marks L-marks at northwestern.edu
Check the confidence levl, e.g. t-test (i am not an expert with this
package). Xrd Reitfeld is as
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