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the problem in calculation with HGH mercury pseudopotential


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  • From: "Sun ShaoRui" <sunsr@ihep.ac.cn>
  • To: forum@abinit.org
  • Subject: the problem in calculation with HGH mercury pseudopotential
  • Date: Wed, 21 Dec 2005 15:52:28 +0800

Dear abinit developers:
When I use the Hartwigsen-Goedecker-Hutter semicore pseudopotential for
Hg atom, 80hg.12.hgh, the abinis program stops at the beginning with the
information as follows:
______________________________________________________________
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
abinis 08EB1B0F Unknown Unknown Unknown
abinis 08EB2950 Unknown Unknown Unknown
abinis 08EB4209 Unknown Unknown Unknown
abinis 08E58F4B Unknown Unknown Unknown
abinis 08E3A88B Unknown Unknown Unknown
abinis 08E3CD10 Unknown Unknown Unknown
abinis 08EA8BA0 Unknown Unknown Unknown
abinis 08C4F68A Unknown Unknown Unknown
abinis 08C3E2B5 Unknown Unknown Unknown
abinis 08C2FEF7 Unknown Unknown Unknown
abinis 0807B04F Unknown Unknown Unknown
abinis 08061168 Unknown Unknown Unknown
abinis 0804D667 Unknown Unknown Unknown
abinis 08048268 Unknown Unknown Unknown
abinis 08EA7E8C Unknown Unknown Unknown
abinis 08048121 Unknown Unknown Unknown
___________________________________________________________________
While if I use the pseudopotential without semicore, 80hg.2.hgh , the
problem does not occur.
How to solve the problem, any directions or comments are appreciated.
Thanks in advanced!
Shaorui Sun

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