Dear all,
I am trying to optimise my AB3 type compound but I am getting following energy values and the loop does not stop when optimisation happens.
IS THERE SOME PROBLEM WITH INPUT FILE.
without knowing what the species are, one cannot reproduce the problem. Here's just one idea: Maybe the Broyden mixer is too agressive and causes the oscillation. Try to use the default mixer insted.
Cheers,
Markus
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Dear all,
I am trying to optimise my AB3 type compound but I am getting following energy values and the loop does not stop when optimisation happens.
IS THERE SOME PROBLEM WITH INPUT FILE.
MY INPUT FILE
tasks
2
xctype
20
autolinengy
true
mixtype
3
maxscl
300
nempty
10
sppath
'../elk-4.0.15/species/'
avec
8.819000000 0.000000000 0.000000000
0.000000000 8.819000000 0.000000000
0.000000000 0.000000000 8.819000000
atoms
2 : nspecies
'A.in' : spfname
1 : natoms; atpos, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'B.in' : spfname
3 : natoms; atpos, bfcmt below
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
ngridk
10 10 10
REGARDS
SS
Last edit: TOP GUN 2017-02-15
Hello,
without knowing what the species are, one cannot reproduce the problem. Here's just one idea: Maybe the Broyden mixer is too agressive and causes the oscillation. Try to use the default mixer insted.
Cheers,
Markus
dear markus,
the species is
REGARDS
SS
Last edit: TOP GUN 2017-02-25
DEAR ALL,
can anybody tell me the problem with my input file.
I HAVE NOT GOT ANY RESPONSES FOR MY POST.
REGARDS
SS
Last edit: TOP GUN 2017-02-17