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- From: Igor Lukacevic <ilukacevic@fizika.unios.hr>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Pulay corrected pressure calculation
- Date: Tue, 8 Apr 2008 10:47:14 +0200
I'm including an input file
ndtset 13
acell: 3*10.9
acell+ 3*0.1
toldfe 1.0d-6
ixc 11
kptopt 1
ngkpt 3*12
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ecut 52
ecutsm 0.5
ntime 30
nstep 40
nband 12
angdeg 90 90 90
spgroup 216
brvltt -1
natom 2
ntypat 2
typat 1 2
xred 0.00 0.00 0.00
0.25 0.25 0.25
znucl 49 33
- [abinit-forum] Pulay corrected pressure calculation, Igor Lukacevic nomail, 04/07/2008
- Re: [abinit-forum] Pulay corrected pressure calculation, Igor Lukacevic, 04/08/2008
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