Hello.
i wana to calculate polarization of bifeo3 by use of LDA+U.i studied tutorial and i found i have to use PAW pesudopotential.i downloded them from abinit site but when i run my job i have an error.could you please explain my error?
input file:
acell 5.58132 5.58132 13.87698
angdeg 90 90 120
spgroup 161
brvltt -1
chkprim 0
#Atom definition
natom 10
natrd 3
ntypat 3
znucl 83 26 8
typat 1 1 2 2 3 3 3 3 3 3
#SCF parameters
iscf 17
nstep 100
#planewave basis
ecut 15
pawecutdg 30
kptopt 4
ngkpt 2 2 2
nshiftk 1
shiftk 0.5 0.5 0.5
toldfe 1.0d-12
#Berry phase calculation of the polarization
berryopt -1
rfdir 1 1 1
xred 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.221200004
0.442999989 0.012000000 0.954299986
nbdbuf 0
usepawu 1
lpawu -1 2 -1
upawu 0.0 7.0 0.0
jpawu 0.0 0.9 0.0.
my error refer to this that can't open pesudopotential but i am sure my pesudopotential is right.are there any error with my input file?
thankyou.
Best regards.
polarization by use of LDA+U
Moderator: bguster
Re: polarization by use of LDA+U
Can you post your error? It sounds like a problem with your .files file and the path to your pseudo-potential.
Your input file looks ok. However, the U and J you used are huge. Remember that Abinit works in Hartree so upawu 7.0 means 7.0 Hartree (190 eV!). If you wanted 7 eV, you can add eV at the end of the upawu line. You can also convert the 7 eV to Hartree.
Simon
Your input file looks ok. However, the U and J you used are huge. Remember that Abinit works in Hartree so upawu 7.0 means 7.0 Hartree (190 eV!). If you wanted 7 eV, you can add eV at the end of the upawu line. You can also convert the 7 eV to Hartree.
Simon