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- 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
 
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