[Wien] MBJ, case.in0_grr
shima pourrad
shima.pourrad at gmail.com
Wed Dec 16 07:05:12 CET 2015
Dear F.Tran
I appreciate a lot because of your explanation. I ran the calculations with
-ec 0.00001 convergence criteria. But unfortunately I found that I made a
bad mistake : for the second calculation I forgot to change the mixing
scheme to PRRAT , and it ran with the default mixing scheme which is MSR1.
And this mistake causes two different results.(When I corrected mixing
scheme , both calculations gave me the same results ). I apologize because
of this carelessness.
So I have another question, which of the two mixing schemes gives me
reliable results? I mean, is it possible my first calculation (with PRRAT
and mixing factor=0.2) converged to the ghost band?? In user guide it was
written that: in most cases it is possible to switch back to MSR1 after
some initial scf-cycles. Can we use MSR1 from the first of the calculation?
What kind of mixing scheme we can use for the mbj calculations?
Thanks a lot.
Shima M.pourrad
On Mon, Dec 14, 2015 at 7:39 PM, <tran at theochem.tuwien.ac.at> wrote:
> For the moment, I suspect that your calculations are not very well
> converged. Did you run the calculations with good energy and charge
> convergence criteria? If not, run the two calculations with
> -ec 0.0001 -cc 0.0001
> which is fairly good criteria. Then, maybe the two calculations
> give same results.
>
>
>
> On Mon, 14 Dec 2015, shima pourrad wrote:
>
>
>> 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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>>
>>
>>
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