[Wien] MBJ, case.in0_grr

Mon Dec 14 16:53:49 CET 2015

Hi

Thanks for your prompt answer.

Yes, for the first calculation with “ EX_GRR VX_GRR” I have :

Case.in0 :

TOT  XC_MBJ     (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

R2V      IFFT      (R2V)

 120 120 120    1.00  1    min IFFT-parameters, enhancement factor, iprint

And case.in0_grr :

TOT  EX_GRR VX_GRR     (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

R2V      IFFT      (R2V)

 120 120 120    1.00  1    min IFFT-parameters, enhancement factor, iprint

 This calculation give me these results by Analysis :

--- ENE -----------

in  1 files:

case.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry =       -79386.93188247

--- FER -----------

in  1 files:

case.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4117108915

--- GAP -----------

in  1 files:

case.scf::GAP  :    0.0564 Ry =     0.767 eV   (provided you have a proper
k-mesh)

For the second calculation with “ EX_GRR EC_NONE VX_GRR VC_NONE” I have:

Case.in0 :

TOT   XC_MBJ (  (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

R2V      IFFT      (R2V)

 120 120 120    1.00  1    min IFFT-parameters, enhancement factor, iprint

And case.in0_grr :

TOT   EX_GRR EC_NONE VX_GRR VC_NONE (
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

R2V      IFFT      (R2V)

 120 120 120    1.00  1    min IFFT-parameters, enhancement factor, iprint

And its results :

--- ENE -----------

in  1 files:

case.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry =       -79386.93585459

--- FER -----------

in  1 files:

case.scf::FER  : F E R M I - ENERGY(TETRAH.M.)=   0.4269866858

--- GAP -----------

in  1 files:

case.scf::GAP  :    0.0423 Ry =     0.575 eV   (provided you have a proper
k-mesh)

what is your opinion?

Sincerely

Shima M.Pourrad

On Mon, Dec 14, 2015 at 6:11 PM, <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> "XC_MBJ" in the 1st line of case.in0 indicates that the mBJ method
> will be used. For mBJ, it is necessary to have also the file case.in0_grr
> such that the average of grad(rho)/rho in the unit cell
> [used for Eq. (3) in PRL 102, 226401 (2009)] is calculated.
>
> According to a test that I've just made it does not matter which one
> of these two is specified in case.in0_grr:
> "EX_GRR EC_NONE VX_GRR VC_NONE"
> "EX_GRR VX_GRR"
>
> So, I don't understand why you got two different results.
> Can you show us the input files case.in0 and case.in0_grr
> that you used for the two calculations?
>
> F. Tran
>
> On Mon, 14 Dec 2015, shima pourrad wrote:
>
>
>> Dear P.Blaha and F.Tran and Wien2k Users
>>
>> I am running wien version14.2 .The purpose of my calculations is to get
>> accurate gap and band structure. Hence I am performing MBJ calculations
>> with the parameters special to semiconductors.
>>
>> I would like to ask how we should edit case.in0_grr for a mbj calculation
>> in wien2k14.2 ?
>>
>> I read the user guide and checked the mailing list before, I didn’t find
>> any obvious instruction.
>>
>> In user guide, it was written that: when you perform init_mbj_lapw for
>> the second time, some steps must do automatically:
>>
>>  *
>>     edit case.in0 and change the functional to option XC_MBJ. (ok this
>> step is done).
>>
>>  *
>>      cp case.in0 case.in0_grr and choose EX_GRR VX_GRR in case.in0_grr.
>>
>> But this step, when I open the case.in0_grr to check that, at first line,
>> it was written that: EX_GRR EC_NONE VX_GRR VC_NONE. Is it a correct
>> edition? Should I remove “EC_NONE VC_NONE” from the first line?
>>
>> I think “EX_GRR EC_NONE VX_GRR VC_NONE” means that correlation energy and
>> potential are ignored! But “EX_GRR VX_GRR” alone, means there is a kind of
>> correlation energy and potential as a default for usual mbj calculation.
>> Did I realize correctly??
>>
>> You answered the question about the use of the PBE instead of LDA for the
>> energy before:
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html
>>
>> And it is stated that how we must change case.in0 .
>>
>> But there is no instruction for case.in0_grr. What should be done for
>> this issue?
>>
>> (What kind of edition is correct for case.in0_grr? “EX_GRR VX_GRR”? Or “
>> EX_GRR EC_NONE VX_GRR VC_NONE”?? I performed both of them for one
>> structure, and got very different result: different Gaps, different total
>> energies and different Fermi-energies!!! )
>>
>> Please help me.
>>
>> Sincerely
>>
>> Shima M.Pourrad
>>
>> PhD student of physics in condensed matter
>>
>> Science and Research Branch
>> Islamic Azad University
>>
>>
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