[Wien] Vacuum is not optimized, why?

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon May 21 13:22:39 CEST 2012


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/>
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>  >
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------


More information about the Wien mailing list