Re: [Wien] [Wien2k] help for charge densities calculated from lapw5

2019-09-30 Thread Peter Blaha
You are using a very old WIEN2k version. At that time x lapw5 would ALWAYS produce "clmval". So the ONLY way to produce the total density was to edit lapw5.def and case.in5 to set the correct values and then run lapw5 lapw5.def The latest WIEN2k has several switches

[Wien] [Wien2k] help for charge densities calculated from lapw5

2019-09-30 Thread sha haozhi
Dear All, When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I found the valence charge density is bigger than the total charge density. During the calculation, I constructed the case.in5 file first and then did ‘x lapw5’. I used ‘VAL’ in case.in5 for valence charge