[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 djermouni_most...@yahoo.fr wrote: Dear Oleg Rubel I need a structural

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

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.

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

[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

[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

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

[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: