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

[Madhav Ghimire]

Dear Prof. Blaha,
I have changed the PRATT with a mixing factor between 0.2-0.5 in case.inm
not as small as you suggest. Thanks for this new information. I will try
the suggested value and see what happens.
Thanks
Madhav


On Wed, Aug 22, 2012 at 2:37 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
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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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