The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@dal.ca>]

Which compiler (and version) are you using?

On Friday 06 June 2008 11:40, Enrico wrote:
> Hi,
> i'm trying to do some calculation but i can't get my result converged under
> 10e-4 , not even 10e-1sometimes, because of an annoying error: SEGMENTATION
> FAULT.
>
> I know it's a pretty general error but i don't know nothing else about it.
> Not even how to find out what generates it.
>
> I tried the same calulation on two different PC's (AMD Athlon 64 bit 3.5
> MHz, and AMD Athlon 64 4800+ dual core with 2Gb of RAM)
> and with different version of ABINIT 5.3.4 and 5.4.4
>
> I'm using HGH pseudopotentials.
> My calculation was on LaNi_5, the max Ecut handled is 120 Ha (256 mb of
> occupancy) when i try with 140 Ha the calculation stops and i got the error
> message in the shell.
> I got the same outcome with Dy at 160 Ha or (alpha)Cu_5Dy at 140 Ha ( this
> happens also with TM psp).
>
> I've also checked that the segmentation fault error doesn't occur always at
> the same time if i rerun the calculation.
>
> I hope you could sugget me some ways to give you more specific infos, or
> how to fix it.
>
> Thank you
>
> my input:
>
> #UNIT CELL
> LaNi5
>
>
> acell  5.017 5.017 3.987 Angstr
>
> rprim
> 1 0 0
> -0.5 sqrt(0.75) 0
> 0 0 1
>
> spgroup 191
>
> ntypat 2 # 2 types of atoms
>
> znucl  57 28
>
> natom  6 # atom per cell
>
> typat  1  5*2 # LaNi5
>
> xred
> 0.0 0.0 0.0
> 1/3 2/3 0.0
> 2/3 1/3 0.0
> 1/2 0.0 1/2
> 1/2 1/2 1/2
> 0.0 1/2 1/2
>
>
>
> #RECIPROCAL SPACE INTEGRETION
> kptopt 1
> ngkpt 2 2 2
>
> nshiftk 1
> shiftk 0.0 0.0 0.5
>
> nband 34
> tsmear 0.02
> occopt 4
>
> #PLANE WAVES
> ecut 140
>
> #SCF PROCEDURE
> nstep 90
> ixc 1
> toldfe 1.0d-7
>
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-- 
Josef W. Zwanziger
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dept. of Chemistry and Inst. for Research in Materials
Dalhousie University
Halifax B3H 4J3 Canada
+1 (902) 494-1960
jzwanzig@dal.ca
http://jwz.chem.dal.ca

On sabbatical January-July 2008
Max Planck Institute for Polymer Research
Mainz, Germany