[Wien] Vacuum is not optimized, why?

Saeid Jalali s_jalali_a at yahoo.com
Mon May 21 19:22:02 CEST 2012 

Dear Peter,

I meant case.in1c--I am sorry for the mistyped error and thank you for your correction.
   
Yes, you are completely right concerning the RKM reduction due to the NMATMAX. The :RKM is reduced. Its reduction depends on our selected vacuum thickness. The :RKM decreases as the vacuum thickness increases.
The NMATMAX is already13000 in param.inc. We will increase it and recompile the lapw1 and make sure that it is unchanged. 

Thank you again for you valuable comment.

Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.   :+98-0311-793 2435
Office               :+98-0311-793 4776
Fax No.            :+98-0311-793 4800
E-mail              :sjalali at phys.ui.ac.ir
                          :sjalali at sci.ui.ac.ir
                          :sjalali at mailaps.org
                          :saeid.jalali.asadabadi at gmail.com
                          :s_jalali_a at yahoo.com
Homepage        :http://sci.ui.ac.ir/~sjalali
www                  :http://www.ui.ac.ir
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________________________________
 From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Monday, May 21, 2012 3:52 PM
Subject: Re: [Wien] Vacuum is not optimized, why?
 
RKmax is defined in case.in1(c), not case.inc. I don't know whar you want to look up in case.inc
after an scf-cycle ????

And yes, when unit cells become large, the number of PW could grow beyond what you have defined
during installation as NMATMAX  (check SRC_lapw1/param.inc) and then the program would automatically
reduce RKMAX such the the matrix size is smaller than NMATMAX. At the same time it will issue
a :WAR  and thus you should always check which kind of :WAR appears in the scf file when you see
it in :ENE.
grep :RKM case.scf   tells you, which actual RKMAX was used.

Am 21.05.2012 10:51, schrieb Saeid Jalali:
> Dear Peter,
> Thank you for your reply and comment.
> The Rmt*Kmax is 4 in case.inc at the end of the scf's for every vacuum thickness. Is it possible the program reduces the Rmt*Kmax internally so that we cannot be aware of it just
> by looking at the case.inc after the end of scf's?
>
> We suspected that the "WARNINGS" originated from the number of k-point--we have used only 1 k-point.
> We find that the "WRNINGS" disappear, if we increase the number of k-points.
> But, we are forced (for some different reasons) to use only 1 k-pint.
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys. :+98-0311-793 2435
> Office :+98-0311-793 4776
> Fax No. :+98-0311-793 4800
> E-mail :sjalali at phys.ui.ac.ir <mailto:sjalali at phys.ui.ac.ir>
> :sjalali at sci.ui.ac.ir <mailto:sjalali at sci.ui.ac.ir>
> :sjalali at mailaps.org <mailto:sjalali at mailaps.org>
> :saeid.jalali.asadabadi at gmail.com <mailto:saeid.jalali.asadabadi at gmail.com>
> :s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com>
> Homepage :http://sci.ui.ac.ir/~sjalali <http://sci.ui.ac.ir/%7Esjalali>
> www :http://www.ui.ac.ir <http://www.ui.ac.ir/>
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Monday, May 21, 2012 12:16 PM
> *Subject:* Re: [Wien] Vacuum is not optimized, why?
>
> Look at the reasons for the "WARNINGS" !
>
> Maybe the program reduced automatically RKmax as you increase the vacuum because of NMATMAX in your
> installation.
>
> Am 21.05.2012 09:30, schrieb Saeid Jalali:
>  > Dear WIEN2k community,
>  > We are working on an insulator bio case, ployalanine amino-acid chain, using the latest version of the WIEN2k code, i.e., WIEN2k 11.1, within PBE-GGA. Our structure contains 48
>  > atoms. The atoms are C, O, N, and H. The lattice type is P with lattice parameters of a=b=13, c=17 angstrom. We have added vacuum along the c-axis, and increase the vacuum from 5
>  > to 25 angstrom. Therefore, c varies from 17+5=22 to 17+25=42 angstrom. The R_MT radii are between 0.67 to 1.2 bohr. We set G_max=20, and RMT*Kmax=4 based on item number 6 of the
>  > following link, as indicated in the RMT section of the FAQ:
>  > http://www.wien2k.at/reg_user/faq/rmt.html
>  > We have used the "in1new 3" flag instead of in1ef to avoid ghost band error to run_lapw.
>  > We select the k-point to be 2x2x1 due to our large lattice parameters which is equivalent to 1 k-point.
>  > We plotted energy versus vacuum thickness. We observed that the total energy increases linearly as the vacuum thickness increases. We expected that the total energy asymptotically
>  > converged by increasing vacuum thickness to a nearly constant value.
>  > But, the energy is not converged even when we increase the vacuum to a large value of 25 angstrom (about 50 bohr!).
>  >
>  > Any idea is highly appreciated to overcome this problem so that we can reach to a converged value for the vacuum thickness.
>  >
>  > For your information the :ENEs are pasted below indicating vacuum thicknesses:
>  > ...
>  > -----------Vacuum=18 bohr----------
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.66370331
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.52754252
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.36953415
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.35063519
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.33167823
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32597371
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32132091
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32174685
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32188550
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32197519
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198821
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198492
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198219
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32198131
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.32197955
>  > -----------Vacuum=20 bohr----------
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.20341913
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1143.06185841
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.97185748
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.91512471
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.89150778
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88552440
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88070270
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88102994
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88122376
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88131918
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88133048
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88133107
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132951
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132839
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132703
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132653
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.88132652
>  > -----------Vacuum=22 bohr----------
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.73823447
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.59540722
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.58205832
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.47379361
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.44173301
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43602112
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43035957
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43063581
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43089589
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43097934
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099282
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099764
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099778
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099678
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.43099579
>  > -----------Vacuum=24 bohr----------
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.28343926
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.14127406
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.21313913
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1142.04180114
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.99605423
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.99009042
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98464480
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98484180
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98511086
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98520480
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98521697
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522315
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522476
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522430
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.98522338
>  > ...
>  > -----------Vacuum=30 bohr----------
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.93575080
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.78988094
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1141.29389165
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.73672649
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.58755964
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.61165126
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60432545
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60055453
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60187927
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60231430
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60316998
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60327053
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60332892
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334528
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334602
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334714
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334756
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334818
>  > :ENE : *WARNING** TOTAL ENERGY IN Ry = -1140.60334830
>  > ...
>  > ...
>  > ...
>  > Sincerely yours,
>  > S. Jalali
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>  > Saeid Jalali Asadabadi,
>  > Department of Physics, Faculty of Science,
>  > University of Isfahan (UI), Hezar Gerib Avenue,
>  > 81744 Isfahan, Iran.
>  > Phones:
>  > Dep. of Phys. :+98-0311-793 2435
>  > Office :+98-0311-793 4776
>  > Fax No. :+98-0311-793 4800
>  > E-mail :sjalali at phys.ui.ac.ir <mailto:sjalali at phys.ui.ac.ir> <mailto:sjalali at phys.ui.ac.ir <mailto:sjalali at phys.ui.ac.ir>>
>  > :sjalali at sci.ui.ac.ir <mailto:sjalali at sci.ui.ac.ir> <mailto:sjalali at sci.ui.ac.ir <mailto:sjalali at sci.ui.ac.ir>>
>  > :sjalali at mailaps.org <mailto:sjalali at mailaps.org> <mailto:sjalali at mailaps.org <mailto:sjalali at mailaps.org>>
>  > :saeid.jalali.asadabadi at gmail.com <mailto:saeid.jalali.asadabadi at gmail.com> <mailto:saeid.jalali.asadabadi at gmail.com <mailto:saeid.jalali.asadabadi at gmail.com>>
>  > :s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com> <mailto:s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com>>
>  > Homepage :http://sci.ui.ac.ir/~sjalali <http://sci.ui.ac.ir/%7Esjalali>
>  > www :http://www.ui.ac.ir <http://www.ui.ac.ir/>
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>  >
>  >
>  >
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> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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                                       P.Blaha
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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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