forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Enrico <enrico.avenati@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Troullier Martins PSP probem
- Date: Mon, 1 Dec 2008 10:50:58 +0100 (CET)
Hi,
i tired to compute some structure using Dy with HGH but the pure elemnent
cannot coneverge.
Then i tried TM PSP, they converge but if I do an energy difference
the energy of the Cu-Dy compounds (CuDy for example) the result is POSITIVE.
Then these compounds should not exist!
I tried with NiCe NiHo NiHo5 CuHo....
All results with a positive enthalpy of formation! If they are stable or
metastable!
Obviuosly all compounds are fully relaxed.
I guess the problem comes from the TM, maybe f functions can not be well
reproduced?
Do you have any idea what could be worng?
- [abinit-forum] Troullier Martins PSP probem, Enrico, 12/01/2008
Archive powered by MHonArc 2.6.15.