[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/>
> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> >
> >
> >
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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
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/theochem/
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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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