[Wien] Problems in convergence due to application of mBj potential

[Peter Blaha]

It looks as if the mBJ calculation has completely crashed. "Constant"
tests are "unusual" and point to some other problem which you overlooked.

restore_lapw gga_calc
runsp -i 1    (with GGA) (because you need good vsp and vresp files)
change to mBJ in case.in0; rm *.bro*
what did you set in case.inm ??? Choose a small (0.03) mixing with PRATT for
the first couple of iterations
runsp      monitor :DIS from the beginning. It should not grow too large and
            after about 10 cycles a slowly decreasing :DIS must be seen. Then you
            can probably switch to MSR1a in case.inm


Am 22.08.2012 04:48, schrieb Madhav Ghimire:
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------