Re: [Wien] The number of atoms in antiferromagnetic calculation
What do you mean by 'true'? You did something - at least I am unable to guess what it exactly was that you did - and you got a result connected in a unique way with your doings. Up to that point your result is true. I never actually did the NiO example but with the moment EXACTLY 1.2 I suspect that you did not do what you wanted to do. Did the moment change at all during the scf cycle or is this the (true) result from initialization? Did the energy change in a reasonable way (become lower)? Compare the results with less complicated (ferromagnetic, non-magnetic) cases ... And I would strongly recommend to upgrade from that 6 year old version! Good luck --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 28.11.2014 17:32, schrieb Abed Reg: 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.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 ___ 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] PbTiO3.struct (strained)
Dear Mostefa, the files you asked are enclosed. Please try and let me know whether it works for you. Note that the option -p... is not needed any longer. Thank you Oleg On Fri, Nov 28, 2014 at 6:12 PM, mostefa djermouni wrote: > Dear Oleg Rubel > > I need a structural fils (PbTiO3.struct) of Tutorial_3 in wien2k workshop > (for equilibrium and strained tetragonal). > > thank you in advance. > > --- > Mostefa DJERMOUNI > Laboratoire de Physique Computationnelle des Matériaux -LPCM- > Université Djilali Liabès de Sidi Bel-Abbès > 22000 Sidi Bel-Abbès, Algérie > Tél: +213 795 626 105 > --- > > ___ > 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 > lambda2.struct Description: Binary data lambda1.struct Description: Binary data ___ 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
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
[Wien] What's the crystal structure of NaCl in antiferromagnetic calculation
Dear Wien2k users To do the antiferromagnetic calculation for the bcc Cr, we use the P cubic structure with 2 atoms; and for the fcc Ni we use the P cubic structure with 4 atoms. If we want to do a antiferromagnetic calculation for NaCl cubic structure with 2 atoms, what will be the structure in cubic system? 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
[Wien] how to increase precision of calculations?
Dear Wien2k users, We are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to "converge". What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth behavior as close as possible to the Gamma point is desired result). I would like to add that increasing k-mesh density does not affect the results as well as increasing IFFT factor or reducing RMTs. Do you have any suggestions? Best regards, Martin Gmitra Uni Regensburg ___ 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] how to increase precision of calculations?
Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also not fully converged usually. Going up to RKmax=10 makes sense. It's difficult to say for the step at 0.003. Maybe the k-mesh is still not dense enough. An increase of GMAX (12 -> 18) in case.in2 is worth to try. F. Tran On Sat, 29 Nov 2014, Martin Gmitra wrote: Dear Wien2k users, We are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to "converge". What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth behavior as close as possible to the Gamma point is desired result). I would like to add that increasing k-mesh density does not affect the results as well as increasing IFFT factor or reducing RMTs. Do you have any suggestions? Best regards, Martin Gmitra Uni Regensburg ___ 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] how to increase precision of calculations?
Actually, the most important is maybe the number of bands calculated by lapw1 which are used for the 2nd variational procedure for the spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even more) should be tried. F. Tran On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote: Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also not fully converged usually. Going up to RKmax=10 makes sense. It's difficult to say for the step at 0.003. Maybe the k-mesh is still not dense enough. An increase of GMAX (12 -> 18) in case.in2 is worth to try. F. Tran On Sat, 29 Nov 2014, Martin Gmitra wrote: Dear Wien2k users, We are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to "converge". What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth behavior as close as possible to the Gamma point is desired result). I would like to add that increasing k-mesh density does not affect the results as well as increasing IFFT factor or reducing RMTs. Do you have any suggestions? Best regards, Martin Gmitra Uni Regensburg ___ 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
