Re: [Wien] UNPHYSICAL RMT of atom
I guess it was explained some time ago. Anatase has SG 141, and this SG has "2 settings". Wien2k requires the 2nd (default) setting with an inversion center at the origin of the cell, but not the ITA setting (see the Bilbao crystallographic server). You may need to convert your positions to this setting or use the route via cif or xyz formats (mind possible rounding problems !). Am 01.02.2017 um 08:21 schrieb Rajneesh Chaurasiya: Dear Wien2k user, I want to compute the electronic properties of TiO2 anatase phase so in this order, i used the structural parameters a=b=3.7A and c=9.7A after doing the process of rmt reduction i found the rmt vales are Ti=1.38 O=1.24 sum of NN distance is 2.63647 which is close to sum of rmt value. i also searched in your mailing but same problem found by some other users but i could not find the proper solution. I have seen the .struct file in VESTA which is looking fine as per my knowledge. So please suggest me where i did wrong in calculation. - Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Need help to set k-points
Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need help to set k-points
The number of k-points depends on your structure. Please have a look at the FAQs: http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html Am 01/02/2017 um 12:09 schrieb GM RAI: Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need help to set k-points
One of the best approach is to do a SCF calculation for a small number of k-points and then increase gradually this number. Then you plot the total energy as a function of the number of k-points and you will choose the smallest number giving rise to a good convergency. Ideally you should do such calculations as soon as you have a new system to insure that your k-point mesh is OK. I should add that the mesh will also depend on the property you are looking for. Regards Xavier Le 01/02/2017 à 12:09, GM RAI a écrit : Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] UNPHYSICAL RMT of atom
The Ti-O bond length should be about 3.74 Bohr. Here is a useful resource for the structures to compare: http://rruff.geo.arizona.edu/AMS/minerals/Anatase I hope it will help Oleg On Wed, Feb 1, 2017 at 2:21 AM, Rajneesh Chaurasiya wrote: > Dear Wien2k user, > > I want to compute the electronic properties of TiO2 anatase phase so in this > order, i used the structural parameters > a=b=3.7A and c=9.7A > after doing the process of rmt reduction i found the rmt vales are > Ti=1.38 > O=1.24 > sum of NN distance is 2.63647 which is close to sum of rmt value. > i also searched in your mailing but same problem found by some other users > but i could not find the proper solution. > > I have seen the .struct file in VESTA which is looking fine as per my > knowledge. > > So please suggest me where i did wrong in calculation. > > > - > Thanks & Regards > Rajneesh Chaurasiya > Research Scholar > IIT Jodhpur, India > Mob. No. +91-9584499697 > +91-7610950803 > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] UNPHYSICAL RMT of atom
FYI, that's the "I 41/a m d [origin 2]" setting [1] that you see in SETSTRU [2]. [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15236.html [2] http://www.cryst.ehu.es/cryst/setstru.html On 2/1/2017 1:31 AM, Peter Blaha wrote: I guess it was explained some time ago. Anatase has SG 141, and this SG has "2 settings". Wien2k requires the 2nd (default) setting with an inversion center at the origin of the cell, but not the ITA setting (see the Bilbao crystallographic server). You may need to convert your positions to this setting or use the route via cif or xyz formats (mind possible rounding problems !). Am 01.02.2017 um 08:21 schrieb Rajneesh Chaurasiya: Dear Wien2k user, I want to compute the electronic properties of TiO2 anatase phase so in this order, i used the structural parameters a=b=3.7A and c=9.7A after doing the process of rmt reduction i found the rmt vales are Ti=1.38 O=1.24 sum of NN distance is 2.63647 which is close to sum of rmt value. i also searched in your mailing but same problem found by some other users but i could not find the proper solution. I have seen the .struct file in VESTA which is looking fine as per my knowledge. So please suggest me where i did wrong in calculation. - Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] ReSi2 - semi-core states are missing from DOS
a) Missing DOS of core states: You calculate the DOS on an E-grid with a spacing of 3 mRy. Your core states have such a small band dispersion (eg. just one 1mRy, but sometimes even below; check the band ranges), and their energies fall BETWEEN your DOS E-grid, so on your grid there is really no DOS. In case.outputt you should see that at the expected energies, the "integreated DOS" increases from one energy mesh to the next by 2, 6 or even 14 electrons, although the DOS at these energies is always zero. In essence: It is meaningless to "plot a DOS" of these localized states, as it would corresponds to almost a delta-peak at a particular energy. Also note, that in DFT the energy of a core level has really no particular meaning anyway and will be far from any measurement (10 % error in E-position) b) XPS of 4f core states: I would strongly recommend to put these states into the core. This can be done conveniently during init_lapw in lstart, by not using an Energy criterium (like -6 or -8 Ry), but a "localization criterium" like 0.999 . If you check the localization of the 4f states during lstart, you will see that nearly everything is within the atomic sphere. The advantage of this core treatment is 2-fold: spin-orbit coupling is included nearly exactly (and not approximative in lapwso); and a "half-core hole" calculation based on Slaters transition state theory should even give you fairly accurate absolute energies. Remember: the core states are recalculated in the modified crystal potential, so the effect of charge transfer, ... is covered. A direct hybridization with other states is anyway zero (as you can see from your band width when you put them as semicore state) and there is no need to allow for it in principle (but spoiling the much more important spin-orbit coupling). It is in general NOT true that inclusion of more core states increases the "accuracy" Am 01.02.2017 um 13:07 schrieb Yevgen Melikhov: Dear WIEN2k users, I recently started studying ReSi2 and was immediately puzzled while doing basic SCF and DOS calculations. The structure file is attached, RMT of Re is 2.2, RMT of Si is 2.03. Initialization was done with the following parameters: init_lapw -b -vxc 5 -ecut -8 -rkmax 8 -numk 1000 -sp Checking the output (also attached) I can see that: For Re States 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d are treated as core states States 5s, 5p, 4f may be considered as semi-core states (energy range: -6.29…-3 Ry) States 5d, 6s are considered as valence states For Si: States 1s, 2s are treated as core states States 2p may be considered as semi-core states (energy around: -7 Ry) States 3s, 3p are considered as valence states After Running SCF calculations with: runsp_lapw -p -ec 0.1 -cc 0.0001 -NI and calculating DOS, I found out that I do not see 4f of Re (which I expect to be at -40 eV as a huge peak), 5s of Re (-80 eV), or 2p of Si (-90 eV) at all (!!!) Please see attached the figures of DOS. (I also attach int-file to make sure that I did want DOS starting from -10.5 Ry) I am really puzzled with this and will be grateful for any comments/suggestions. P.S. My ultimate goal is to calculate XPS spectra to be able to see 4f7/2 and 4f5/2 splitting. I guess for this I will have to introduce a hole (?) in a semi-core state. I know how to do that in a core-state but I am not sure how to do that for a semi-core. Any comments/suggestions on this matter will be received with much appreciation as well. Thank you in advance for your help, Yevgen Melikhov. (Institute of Physics PAS, Warsaw) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] my membership to the mailing list gets disabled every 3 weeks
Thanks for the information. I browsed through it and found the two possible options in the mailman config, where one can either "mung" or "wrap" the from-headers to circumvent the DMARC Policiy. However, both methods have documented drawbacks, and I'm a bit afraid that by changing this setting, it may remove the unsubscribe problem for some of you, but on the other hand, some others will not see the mails at all or not in proper form ? At the moment I'm monitoring the bounces and I've also increased the bounce level, so that unsubscribing should not happen so often (or a bounce reset will happen in between. After removing all "user not known" bounces, so far I get only one bounce, probably from an "Autoreply"-setting of this mail client ?? (I've informed this user in private). If this does not help on the long run, I'll consider to use one of these problematic??? fixes, but as I said, after switching on the monitoring, there was no bounce for one of the addresses reporting frequent unsubscription. Regards Peter Blaha 1.02.2017 um 04:43 schrieb Gavin Abo: As Prof. Marks mentioned, I also suspect that it is due to gmail [1] and mail.ru [2] recently changing to a stricter DMARC Policy (i.e., from p=none to p=reject). The DMARC reject policy (p=reject) is known to be a problem that is not easy for mailing list administrators to address [3], because it currently seems that a choice has to be made among a list of imperfect solutions that come with their own pros and cons [4]. For an administrator of a mailing list (Mailman), the possible solutions listed on the webpage that should be accessible as follows might be of interest: 1. Go to: https://wiki.list.org/ 2. Click "List administrator tasks" (under FAQs in the left menu) 3. Find and click on "What can I do about members being unsubscribed by bounces of Yahoo user's posts for DMARC policy reasons?" [1] https://dmarc.org/2015/10/global-mailbox-providers-deploying-dmarc-to-protect-users/ [2] https://team.mail.ru/why-mail-ru-implements-a-strict-dmarc-policy/ [3] https://wiki.list.org/DEV/DMARC [4] https://dmarc.org/wiki/FAQ#I_operate_a_mailing_list_and_I_want_to_interoperate_with_DMARC.2C_what_should_I_do.3F ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
