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[abinit-forum] segmentation fault


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  • From: Enrico <enrico.avenati@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] segmentation fault
  • Date: Fri, 6 Jun 2008 11:40:08 +0200

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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