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["Miguel A. Salvadó" <mass@uniovi.es>]

Hi all,

 

I was trying to use HCTH 120 functional but I have found this problem. When I run abinit (sequential version) 5.4.4 with the input t11.in of the tutorial (energy calculation of H2 molecule in a big box) using the pseudo obtained from http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/hcth120/ the calculation stops with the following message:

 

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drivexc : BUG -

  The value of the number of the XC functional ixc

  or the value of nvxcgdr is not compatible with the presence of the array vxcgr

  ixc=    17nvxcdgr=     2

  Action : contact ABINIT group.

----------------------------------------------------------------------------------------------------------

 

I would be very gratefully to any kind of help or suggestions.

 

Best wishes,

 

Miguel

 

 

Miguel A. Salvadó

Dpto. Química Física y Analítica

University of Oviedo

33006-Oviedo (Spain)

 

E-mail: mass@uniovi.es