[Wien] Vacuum is not optimized, why?

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon May 21 09:46:35 CEST 2012 

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>
> :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/>
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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