Re: [Wien] choose ISPLIT in structure

Dear Sir, Sorry for asking silly question. It was clearly mentioned in user guide and its shorted out. I overlooked it thought lapw2 will read case.inq file. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Thu, Aug 25, 2016 at 8:13 PM, Laurence Marks

Re: [Wien] choose ISPLIT in structure

Please read the user guide, and use simple logic. This is not a question that a scientist should need help with. On Thu, Aug 25, 2016 at 8:34 AM, Soumen Bag wrote: > Thanks for reply > > I changed the case.inq file to have pdos for all the d orbitals. > > -9.0 3.0

Re: [Wien] choose ISPLIT in structure

Thanks for reply I changed the case.inq file to have pdos for all the d orbitals. -9.0 3.0 Emin Emax 3 number of atoms 1 5 0 0 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 2 5 0 0 iatom,qsplit,symmetrize,locrot 3 0 1

[Wien] increase the nonequivalent atom in structure file

Dear Exparts, I have following two question related to structure file. 1> my struct file for lattice F is constructed form 3 NONEQUI atoms and using Fd3m space group. case.struct file contain 14 atom position, first NONEQUI having multiplicity 2 and second having MULT=4. now i want to make all

Re: [Wien] choose ISPLIT in structure

I suggest that you use the options in tetra or qtl to separate your DOS, don't try and alter the isplit value. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion

[Wien] choose ISPLIT in structure

Dear Experts, In my unit cell of Fe3O4 I have two NONEQUIV Fe atom. By default ISPLIT of two atom are respectively 2 and 4. I need to see the partial dos of all the d orbital, so i changed it manually to 5 for each atom. but when i did init_lapw at point of x kgen structure get modified and