Dear wien users and developers,
I am working on some 3d TM oxides. With a normal scf cycle with or
without inclusion of U value, I got good convergence in energy and charge.
This oxide material is reported to have a bandgap of approx. 0.3 eV. In
GGA, I do not observe any gap. In the meantime even with very high value of
U, the bandgap do not open up. Because of this, I tried to implement mBj
potential (in order to find the bandgap) both with and without inclusion
of U, but the energy and charge do not converge.
Rather even for a large number of iteration (199), the energy and charge
remains constant without convergence (shown below).
For GGA without mBj the scf cycle smoothly converges as below:
in cycle 22 ETEST: .0000236850000000 CTEST: .0038743
in cycle 23 ETEST: .0000184300000000 CTEST: .0012996
in cycle 24 ETEST: .0000174650000000 CTEST: .0006011
in cycle 25 ETEST: .0000037600000000 CTEST: .0007451
in cycle 26 ETEST: .0000016050000000 CTEST: .0001163
> stop
while with mBj+GGA, energy and charge convergence remains constant above
cycle 103 and could not converge as below:
in cycle 193 ETEST: .2112103950000000 CTEST: 2.0591251
in cycle 194 ETEST: .2112103950000000 CTEST: 2.0591251
in cycle 195 ETEST: .2112103950000000 CTEST: 2.0591251
in cycle 196 ETEST: .2112103950000000 CTEST: 2.0591251
in cycle 197 ETEST: .2112103950000000 CTEST: 2.0591251
in cycle 198 ETEST: .2112103950000000 CTEST: 2.0591251
in cycle 199 ETEST: .2112103950000000 CTEST: 2.0591251
> energy in SCF NOT CONVERGED
Does anyone have experienced this type of problems. If so, please let me
know how it can be converged. I followed all the steps as described in
previous wien mail and userguid but could not solve.
Your help to solve this issue will be higly appreciated.
Thanks in advance
Madhav Ghimire
--
MANA, National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Ibaraki, Japan
Phone: +81-29-851-3354 (ex.4115)
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--
MANA, National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Ibaraki, Japan
Phone: +81-29-851-3354 (ex.4115)
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