[Wien] minor error in lapwso Wien2k_11.1

2012-03-13 Thread 김 규
Dear Wien2k users, We recently changed to Wien2k_11.1 and found small bug in lapwso In the recent modification in init.f, there?s a typo in line 243 vorb(i,j)=cmplx(rval,dval) :: dval - cval --- e-mail: kyoo_at_postech.ac.kr Dept. of Physics. POSTECH Pohang

[Wien] XCRYSDEN

2012-03-13 Thread Zhou Bing
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120313/2049eac0/attachment.htm

[Wien] external potential inside the muffin-tin sphere

2012-03-13 Thread Laurence Marks
When you ask (in the original question) How is the external potential chosen inside the Muffin-Tin sphere what exactly do you mean? Probably the answer is that it is the sum of the Coulomb potential from the nucleus, the Coulomb potential from the electrons (both inside and outside the muffin