Re: [Wien] the error of semicore band ranges too large and NMR calculations

Hi Peter, Many thanks for the clarifications! The Rmt for Ca is 2.25 while 0.65 for H, such a difference is way too large? anyways, I will do as you suggested. Best wishes, Bing PS: I attach the STRUCT file for your information. On Thu, 12/5/13,

[Wien] Slab symmetry with SOC

Dear WIEN2k experts, I am calculating 29-atom Fe(001) slab with SOC with easy axis along [100]. Without SOC one can find more symmetries, and one has only 15 inequivalent atoms. However, when performing the calculation with such slab the results are different compared to the complex calculation

Re: [Wien] berryphase

Dear Shahrbano, ... Although we could reproduce the SP of the sample, P_s= P_z(lambda1)- P_z(lambda0) = 0.312113863793- 1.52399256575e-11 = 0.31211386360 C/m^2 which is very close to the readme file (but not exactly the same as it P_s= P_z(lambda1)- P_z(lambda0)=

Re: [Wien] berryphase

Hello Shahrbano, I also agree with Dr. Rubel that this fraction of discrepancy that you are getting is probably due to the fact we made this tutorial on Wien2k version 11.0. Regarding the forces for optimizing the structure, I always try to optimize my structure to a much lower value (0.2