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] 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
Re: [Wien] UNPHYSICAL RMT of atom
The experimental structure of anatase that I used is a=3.785 Ang and c=9.51 Ang. This led to RMT=1.91 for Ti and 1.73 for O. Your parameters seem too small, check them. F. Tran On Wednesday 2017-02-01 08:21, Rajneesh Chaurasiya wrote: Date: Wed, 1 Feb 2017 08:21:16 From: Rajneesh Chaurasiya <rajnano2...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: Wien@zeus.theochem.tuwien.ac.at Subject: [Wien] UNPHYSICAL RMT of atom 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 & RegardsRajneesh 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
Re: [Wien] UNPHYSICAL RMT of atom
It seems that you did a mistake in the generation of the case.struct file. If you have the structure in VESTA you can export in CIF format and then use cif2struct. Best Regards Xavier Le 01/02/2017 à 08:21, Rajneesh Chaurasiya a écrit : 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
[Wien] UNPHYSICAL RMT of atom
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
