Re: [Wien] Diference in EFG values

Hello Stefaan and Muhammad From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k calculates the potential, and from that the EFG, from the TOTAL electron density. For lapw0 explicitely including interstitials, for the decomposition in lapw2 (chapter 7.7) explicitely only the

Re: [Wien] need your help please

Hello Sikander, you might want to read some introductionary chapter of your favorite book on statistical physics or on thermodynamics ... My first try at a short answer would be: Calculate microscopic properties from a proper Hamiltonian and density matrix for the system. Calculate

Re: [Wien] Diference in EFG values

From the Wien2k UG, chapter 7.1 on lapw0, I take it that Wien2k calculates the potential, and from that the EFG, from the TOTAL electron density. For lapw0 explicitely including interstitials, for the decomposition in lapw2 (chapter 7.7) explicitely only the electron density in the atomic

[Wien] Serial installation of WIENncm

Dear Fecher, I have successfully compiled the WIENncm by removing module.o from OBJS1 = .. . But when I ran the example of uo2, it shows the following error message. lapw1c': malloc(): memory corruption: 0x020441b0 *** -- best wishes Subhasis