Very bad optimization output

shamkhali · Post by **shamkhali** » Wed Apr 15, 2015 7:25 am

Dear ABINIT users
I run an optimization for CO-Ni-Graphene system and the final coordinates are too large values. Please help me what can I do for this problem?
My input is:
tolmxf 5.0d-4
toldff 5.0d-5
acell 3*1.00000000000
rprim 9.297452534968461646 0.00000000000000000 0.000000000000000000
-4.648726267484230823 8.05183009215105073 0.000000000000000000
0.00000000000000000 0.00000000000000000 8.00000000000000000
chkprim 0
ntypat 3
znucl 6 28 8
natom 11
typat 1 1 1 1 1 1 1 1 2 1 3

xangst -1.3543616119E-02 -7.8194120848E-03 0.955001170694
1.2299922584E+00 7.1013636036E-01 0.953937550806
2.4735878062E+00 -7.8126257308E-03 0.954931376123
3.6899316202E+00 7.1787831796E-01 0.953322680186
-1.2299993450E+00 2.1304228596E+00 0.952079094776
-6.7295975242E-03 2.8366779782E+00 0.953325338873
1.2300279722E+00 2.1460961907E+00 0.954931376123
2.4666666712E+00 2.8366353624E+00 0.953322680186
1.2300662350E+00 7.1017907081E-01 3.069148732200
1.2300662350E+00 7.1017907081E-01 5.069148732200
1.2300662350E+00 7.1017907081E-01 6.269148732200

occopt 3
ecut 60.0
nband 55
kptopt 1
ngkpt 5 5 1
chksymbreak 0

iscf 7
nstep 250
iprcel 45
tsmear 0.01
ionmov 2
ntime 100
optcell 0
dilatmx 1.095
ecutsm 0.5

The final coordinates in outfile:
cartesian coordinates (angstrom) at end:
1 -20.00591438919630 -11.55042006880299 783.56409969976721
2 -165.04675902394558 -95.28979082860513 1859.09131886037744
3 -162.43117801977860 -96.83440667043328 99.37592837174644
4 297.99593679090628 -273.41054671055980 -431.88578269997521
5 -1022.84173985931216 -587.69739100154095 -1128.17779780297838
6 874.16484765455675 507.53987382304769 -363.37535583373602
7 -165.07664507891184 -92.25232331062925 99.37592837174644
8 -87.78251052919110 394.77732504302372 -431.88578269997521
9 -513.96445764562532 -296.73751821268559 -372.98095690274658
10 1055.18755653352173 609.21282029187080 -301.88380176752730
11 -76.66900398461252 -44.26487012578812 210.82049989069714

Also, I used the following pseudopotentials:
06-C.GGA.fhi
28-Ni.GGA.fhi
08-O.GGA.fhi