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Re: Re: [abinit-forum] BUG during calculation


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  • From: ilukacevic@fizika.unios.hr
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] BUG during calculation
  • Date: Mon, 28 Nov 2005 09:37:32 +0100

Thank You for Your help.

I have a single procesor (Intel; 3 GHz, 512 Mb) Unix based machine. I am
using a downloaded sequential abinit 4.6.5 for LINUX-Pentium (Intel compiler).

This is my input file:

ndtset 4

prtden1 1
kptopt1 1
tolvrs1 1.0d-16
nstep1 180

iscf2 -2
nqpt2 0
getwfk2 1
getden2 1
tolwfr2 1.0d-18
nstep2 400

getden3 1
getwfk3 2
iscf3 -2
nqpt3 1
qpt3 0.00d0 0.00d0 0.50d0
rfdir3 1 1 1
tolwfr3 1.0d-18
nstep3 400

getwfk4 1
getwfq4 3
nqpt4 1
qpt4 0.00d0 0.00d0 0.50d0
rfatpol4 1 8
rfdir4 1 1 1
rfphon4 1
tolvrs4 0.1d-3
nstep4 80


nbdbuf 0
ixc 1
kptopt 3

nshiftk 1

shiftk 0.0 0.0 0.0

ngkpt 6 6 2


acell 5.5992836700 5.5992836700 21.128800000
angdeg 90. 90. 120.
ecut 50

ntime 30

ecutsm 0.3

spgroup 194

natom 8

natrd 3

nband 26

ntypat 3

typat 1 2 3
xred .00d0 .00d0 .25d0
.00d0 .00d0 .00d0
.33333333333333d0 .66666666666667d .087937d0
znucl 11. 27. 8.

nstep 80


Thank You in advance for Your help

I. Lukacevic


  • Re: Re: [abinit-forum] BUG during calculation, ilukacevic, 11/28/2005

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