Re: [Wien] issue in getting parameters from tetragonal optimization

2017-12-20 Thread Lyudmila Dobysheva
Wen 20 Dec 2017, 11:51 +04:00 "Dr. K. C. Bhamu" < kcbham...@gmail.com >: >I did renaming from v+c to a+c and below is the output now. But still I do not >see whether it is helpful or Where are the optimised data? > Parabolic equation of state: info   3 > E = x1 + x2(a-x3)^2 >

Re: [Wien] issue in getting parameters from tetragonal optimization

2017-12-20 Thread Peter Blaha
eplot -a "*"needs something inside the quotes (eg. a *), but certainly not a blank. In addition, it is for a 1-D search (volume OR c/a OR b/a) (options 1-4). As said in 5.3, for more degrees of freedom (your case), parabolfit_lapw must be used. As given in 5.10.3. you cannot usep