[Wien] MBJ, case.in0_grr
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Sat Dec 19 08:58:09 CET 2015
I don' fully understand you explanantions. Finally, are the results
with the two different case.in0_grr the same?
On Sat, 19 Dec 2015, shima pourrad wrote:
>
> Dear Tran
>
> I ran the calculations with “i 200” to increase the default iterations, but I don’t know why my second calculation leads to different results! I ran it again (with MSR1) and it gave me
> the same results of the first calculation (with PRATT). Now, there are not any ambiguities for me. I appreciate a lot because of your explanation again.
>
> Sincerely yours.
>
> Shima M.Pourrad
>
> On Wed, Dec 16, 2015 at 12:26 PM, <tran at theochem.tuwien.ac.at> wrote:
> Hi,
>
> MSR1 and PRATT (not PRRAT) should obviously lead to the same results
> as long as you let the calculations run until they are sufficiently
> well converged. By default a calculation stops after 40 iterations
> even if the convergence criteria are not reached. Execute run_lapw with
> option "-i 100" to increase to 100 for instance.
>
> Usually, I start with MSR1. If the calculation
> does not seem to converge with MSR1 (infinite oscillations or diverge),
> I stop the calculation. Then, I restart the calculation with
> PRATT with a very small mixing factor like 0.05 and regenerate
> case.clmsum with dstart or from previous PBE calculation.
> Then, if the calculation seems to converge, I switch back to default
> parameters in case.inm to reach convergence a little bit faster.
>
> F. Tran
>
> On Wed, 16 Dec 2015, shima pourrad wrote:
>
>
> 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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