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- From: ghada ameereh <ghaddosh@yahoo.com>
- To: mailing list for abinit <forum@abinit.org>
- Subject: energy gap and local density of state
- Date: Tue, 27 Sep 2005 08:16:39 -0700 (PDT)
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Dear abinitors:
i tried to calculate the energy gap for Fe4Si3Ge by
using local density curve (for Fe atom)...but the
value that i get is more than the actual value .why?
my abinit version is 4.4.5
i will appreciate your advice.
this is the input file:
nsppol 2
prtdos 3
natsph 8
iatsph 1 2 3 4 5 6 7 8
ratsp 2.7
ecutsm 0.5
nband 30
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 4 4 4
acell 8.5061327474 8.5061327474 8.5061327474
rprim 9.9999902048E-01 -9.8970836969E-04 -9
.8970836969E-04
-9.8970836969E-04 9.9999902048E-01
9.8970836969E-04
-9.8970836969E-04 9.8970836969E-04
9.9999902048E-01
spinat 0 0 4
0 0 -4
0 0 4
0 0 4
0 0 0
0 0 0
0 0 0
0 0 0
ixc 1
ntypat 3
znucl 26 14 32
natom 8
typat 1 1 1 1 2 2 2 3
xred 3.7249684108E-01 3.6913143486E-01
3.6748658344E-01
-3.6913143486E-01 8.6748658344E-01
1.2750315892E-01
1.3251341656E-01 -3.7249684108E-01
8.6913143486E-01
8.6482880570E-01 1.3517119430E-01
-3.6482880570E-01
-3.4109612851E-01 -3.4411017957E-01
-3.3856963751E-01
3.4411017957E-01 1.6143036249E-01
8.4109612851E-01
8.3856963751E-01 3.4109612851E-01
1.5588982043E-01
1.5734346275E-01 8.4265653725E-01
3.4265653725E-01
ecut 20
nstep 200
tolwfr 1.0d-7
diemac 12
the pseudopotential:
26fe.pspnc
14si.pspnc
32ge.4.hgh
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- energy gap and local density of state, ghada ameereh, 09/27/2005
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