[Wien] MBJ, case.in0_grr

[tran at theochem.tuwien.ac.at]

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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> 
> 
>