[Wien] Regarding structure convergence

Dear Professor Peter Blaha and WIEN2k Users, I am working on the electronic structure of NaCaPO4 but I am confused about RMT and RKMAX for this structure. Actually, the RMT value of P is small (1.32 a.u.). When I take cut-off energy -6.0 to 9.0 Ry, I got these warning: :WARNING: 0.051 P

Re: [Wien] E

cd /home/anupriya/WIEN2k/antio2-6;init_lapw;run_lapw -ec 0.0001 -NI The antio2-6.inm should have been created by init_lapw, if using the terminal, did you run it? If using w2web (which was very helpful when I first began using WEIN2k), that should be created during "initialize calc." when

Re: [Wien] Req. info. about case.inso for BiFeO3

My sincere thanks for further helps. After I changed "H" for "P", the following did NOT appear: gamma not equal 90 gamma not equal 90 ERROR: negative position in rstruc. Please report

[Wien] E

Dear Wien2k users, I have generated the anatase (tetragonal) TiO2 structure with lattice parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O (0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123;

Re: [Wien] Req. info. about case.inso for BiFeO3

Thanks to Prof. Peter Blaha and Prof. Gavin Abo. I have tried both your suggestions; besides expecting them to work for me, I faced another problem. After setting up the case.inso file, a run of "xsymmetso" showed the following: