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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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