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[abinit-forum] Troullier Martins PSP probem


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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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