[Wien] MBJ, case.in0_grr
shima pourrad
shima.pourrad at gmail.com
Mon Dec 21 08:13:48 CET 2015
Dear Tran
Yes . I ran it again and achieved the same results with the two different
case.in0_grr .
(sorry for my delay )
Thanks a lot.
Shima M.Pourrad
On Sat, Dec 19, 2015 at 11:28 AM, <tran at theochem.tuwien.ac.at> wrote:
> 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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>>
>>
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