Re: [Wien] volume and atomic position relaxation
Probably in one space group certain atom positions can change, whereas they cannot in the other. I suggest that you use Xcrygen or similar to look at the positions, and also "x nn" and the BVS (if it is a compound) for both the initial and final struct. Without knowing more details I suspect that nobody will be able to answer you in detail. On Thu, Aug 9, 2018 at 8:45 AM, Aaron Jung wrote: > I also calculated the full relaxation for another structure . > > For the space group #167, the energy difference is huge. > > But for the space group #194, the difference is smaller than #167's one. > > > Two structure have same the number of atoms; 28 atoms in the structure > file. > I don't understand this result. How can I explain for this figure? > > > Thanks, > > Myung-Chul. > > = > > Myung-Chul Jung > > > Ph. D student > > Department of Applied Physics > > Korea University, Sejong campus > > 2511 Sejong-ro, Sejong > > 30019, Republic of Korea > > = > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] volume and atomic position relaxation
I also calculated the full relaxation for another structure . For the space group #167, the energy difference is huge. But for the space group #194, the difference is smaller than #167's one. Two structure have same the number of atoms; 28 atoms in the structure file. I don't understand this result. How can I explain for this figure? Thanks, Myung-Chul. = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = ___ 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] volume and atomic position relaxation
Dear Tran, Thanks for your reply. There are 28 atoms in my system. As you said, I agree that the large energy is reasonable for this reason. Thank you very much again. Myung-Chul. >Hi, >It depends on the size of your system. For a small unit cell, 1 eV could >be large, but maybe not for one with many atoms. The larger is the >number of atoms with relaxed atomic position, the larger is the change >in the total energy. >FT >On Thursday 2018-08-09 09:25, Aaron Jung wrote: >Date: Thu, 9 Aug 2018 09:25:17 >From: Aaron Jung >Reply-To: A Mailing list for WIEN2k users >To: wien at zeus.theochem.tuwien.ac.at >Subject: [Wien] volume and atomic position relaxation > >Dear all, > >Hello. >I am checking for an equilibrium structure. >First, I got the volume relaxed data from an experimental structure using >non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%. >The energy is shown as the red one in the attached figure. > > >And then, >I tried to calculate the atomic position relaxation with above each structures >using the same approach. >The relaxed energy is the pink one in the figure. > > >The energy difference between two relaxations is about 1eV. >It is very huge. > >Q. Is the attached data reasonable results in Wien2k program? > > >cf) >I used the same input files for every calculation; k-points=100, RmtKmax=7, >Rmt of each atoms, and so on. > > >Thank you for your interest. >Myung-Chul. > >= > >Myung-Chul Jung > >Ph. D student > >Department of Applied Physics > >Korea University, Sejong campus > >2511 Sejong-ro, Sejong > >30019, Republic of Korea > >= > > > ___ 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] volume and atomic position relaxation
Dear Dr. Tran, Maybe you are talking about this criterion in reference to energy/atom. is it? regards Bhamu On Thu, Aug 9, 2018 at 3:28 PM, wrote: > Hi, > > It depends on the size of your system. For a small unit cell, 1 eV could > be large, but maybe not for one with many atoms. The larger is the > number of atoms with relaxed atomic position, the larger is the change > in the total energy. > > FT > > On Thursday 2018-08-09 09:25, Aaron Jung wrote: > > Date: Thu, 9 Aug 2018 09:25:17 >> From: Aaron Jung >> Reply-To: A Mailing list for WIEN2k users > at> >> To: wien@zeus.theochem.tuwien.ac.at >> Subject: [Wien] volume and atomic position relaxation >> >> Dear all, >> >> Hello. >> I am checking for an equilibrium structure. >> First, I got the volume relaxed data from an experimental structure using >> non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, >> 8%. >> The energy is shown as the red one in the attached figure. >> >> >> And then, >> I tried to calculate the atomic position relaxation with above each >> structures using the same approach. >> The relaxed energy is the pink one in the figure. >> >> >> The energy difference between two relaxations is about 1eV. >> It is very huge. >> >> Q. Is the attached data reasonable results in Wien2k program? >> >> >> cf) >> I used the same input files for every calculation; k-points=100, >> RmtKmax=7, Rmt of each atoms, and so on. >> >> >> Thank you for your interest. >> Myung-Chul. >> >> = >> >> Myung-Chul Jung >> >> >> Ph. D student >> >> Department of Applied Physics >> >> Korea University, Sejong campus >> >> 2511 Sejong-ro, Sejong >> >> 30019, Republic of Korea >> >> = >> >> >> > ___ > 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] volume and atomic position relaxation
Hi, It depends on the size of your system. For a small unit cell, 1 eV could be large, but maybe not for one with many atoms. The larger is the number of atoms with relaxed atomic position, the larger is the change in the total energy. FT On Thursday 2018-08-09 09:25, Aaron Jung wrote: Date: Thu, 9 Aug 2018 09:25:17 From: Aaron Jung Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] volume and atomic position relaxation Dear all, Hello. I am checking for an equilibrium structure. First, I got the volume relaxed data from an experimental structure using non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%. The energy is shown as the red one in the attached figure. And then, I tried to calculate the atomic position relaxation with above each structures using the same approach. The relaxed energy is the pink one in the figure. The energy difference between two relaxations is about 1eV. It is very huge. Q. Is the attached data reasonable results in Wien2k program? cf) I used the same input files for every calculation; k-points=100, RmtKmax=7, Rmt of each atoms, and so on. Thank you for your interest. Myung-Chul. = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = ___ 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
