Re: [Wien] The number of atoms in antiferromagnetic calculation
Thank you Dr pieper and Mr gavin for your replies What i am doing is just a test of the antiferromagnetic calculation because i am a beginner. For that i want to know if the calculation lead to these results. I tested the two structures and i found the same results. Structure 1: 166 R-3m a=5.572783 b=5.72783 c=27.300952 alpha= 90 beta=90 gama=90 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) Structure 2: R a=5.572783 b=5.72783 c=27.300952 alpha= 90 beta=90 gama=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) The question is: are the two structures equivalent? -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] The number of atoms in antiferromagnetic calculation
In StructGen, if you select space group R with a=5.572783 b=5.572783 c=27.300952 (in bohr) alpha=90 beta=90 gamma=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) O (0.75,0.75,0.75) you should get a WARNING: Mult not equal. PLEASE CHECK outpunn-file when you run x nn in w2web. However, if you click Yes when it asks you later if you want to Use new struct-file? from the nn program, then run x sgroup and click Yes to Use struct-file generated by sgroup?, the program should give you a struct file with space group 166 R-3m and a=5.572783 b=5.572783 c=27.300952 (in bohr) alpha=90 beta=90 gamma=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) Thus, Wien2k reduces the above structure specified with space group R (first set of parameters) to that of space group 166_R-3m (the second set of parameters above, which should be equivalent to the struct file at https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html ). If you compare these to the parameters in your email, you should see that your Structure 1 and Structure 2 are not equivalent as the gamma values are different and the second atomic position for O is missing for Structure 2. On 11/29/2014 7:21 AM, Abed Reg wrote: Thank you Dr pieper and Mr gavin for your replies What i am doing is just a test of the antiferromagnetic calculation because i am a beginner. For that i want to know if the calculation lead to these results. I tested the two structures and i found the same results. Structure 1: 166 R-3m a=5.572783 b=5.72783 c=27.300952 alpha= 90 beta=90 gama=90 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) Structure 2: R a=5.572783 b=5.72783 c=27.300952 alpha= 90 beta=90 gama=120 Ni1 (0,0,0) Ni2 (0.5,0.5,0.5) O (0.25,0.25,0.25) The question is: are the two structures equivalent? -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] The number of atoms in antiferromagnetic calculation
Thanks Mr Gavin for your contribution and for your help. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] The number of atoms in antiferromagnetic calculation
I have used the structure below for the calculation using the Wien2K-2008 and i found the results as follow: MMINT: 0. MMI001: 1.200 MMI002: -1.20 MMI003: 0.00 MMTOT: 0.000 ENE= - 6372.681304 Ry I want to know if the results are true -- *Mr: A.ReggadLaboratoire de Génie Physique* *Université Ibn Khaldoun Tiaret* *Algerie* ___ 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] The number of atoms in antiferromagnetic calculation
I have forgoten to mention the structure i used to have the previous results. The structure is the one given as an example in the userguide. -- *Mr: A.ReggadLaboratoire de Génie Physique* *Université Ibn Khaldoun - Tiaret* *Algerie* ___ 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] The number of atoms in antiferromagnetic calculation
Wein users, I'm trying to do a antiferromagnetic calculation for the compound NiO. I have found two structure files: the first with three atoms ( two atoms of Ni and one atom of O. the second with four atoms (two atoms of Ni and two atoms of O). I want to know whitch file to consider? and the space group - Yes, I have browsed the archives AND READ THE USERS GUIDE and the FAQ pages Peter provides, but I couldn't solve my problem that way. ___ 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] The number of atoms in antiferromagnetic calculation
I guess you mean the AFM NiO struct files at: [1] https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09765.html [2] https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09763.html Of course, it should be better to use the struct file at [1] with space group 166_R-3m (specific lattice selected), because the struct file at [2] with space group R (general lattice selected) had a problem (one of the two atomic positions for the O atom was missing [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09764.html ]). On 11/27/2014 3:23 PM, Abed Reg wrote: Wein users, I'm trying to do a antiferromagnetic calculation for the compound NiO. I have found two structure files: the first with three atoms ( two atoms of Ni and one atom of O. the second with four atoms (two atoms of Ni and two atoms of O). I want to know whitch file to consider? and the space group - Yes, I have browsed the archives AND READ THE USERS GUIDE and the FAQ pages Peter provides, but I couldn't solve my problem that way. ___ 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
