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- From: Enrico Avenati <enrico.avenati@yahoo.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] FEW Problems
- Date: Mon, 10 Nov 2008 01:03:26 -0800 (PST)
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I'm found an error in my calculation!
That's why i got such an impressive energy difference!
Anyways the compound should not be stable according to TM psp. I'm checking with other rare erath!
Instead this quetsion is still open for
2) i would like to know how i should manage the RPRIM variation in BCC
structure to find ACELL parameters.
I've notice it changed from 0.5 to 0.57xx.
Should i do as for the FCC? = 2 * rprim*acell ( as I was suggetsted)
That's why i got such an impressive energy difference!
Anyways the compound should not be stable according to TM psp. I'm checking with other rare erath!
Instead this quetsion is still open for
2) i would like to know how i should manage the RPRIM variation in BCC
structure to find ACELL parameters.
I've notice it changed from 0.5 to 0.57xx.
Should i do as for the FCC? = 2 * rprim*acell ( as I was suggetsted)
THANK YOU
Enrico
- [abinit-forum] FEW Problems, Enrico, 11/07/2008
- Re: [abinit-forum] FEW Problems, Enrico Avenati, 11/10/2008
- Re: [abinit-forum] FEW Problems, matthieu verstraete, 11/10/2008
- Re: [abinit-forum] FEW Problems, Enrico Avenati, 11/10/2008
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