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, <t...@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, <t...@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, <t...@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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>>
>>
>>
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