Dear Coy, > (I runned with assume_isolated = .true., and the calculated energy > is exactly same as that without the correction. it is indicated that > the correction is only applied for cubic lattice)
I am now looking at the 4.2.1 version of the code. If you realized, there is a Doc directory in it, which holds a file called INPUT_PW.txt (or html), Please take a look at that file to see how assume_isolated variable works (now it is a character variable). There is also some minimal explanation on different methods that can be employed and references. Please take a look at the theory papers there to decide which option to use, as what they do (just a shift in the energy or corrected potential etc) are different. Makov Payne correction requires the madelung constant for a given bravais lattice, and it is only implemented for cubic lattices (ibrav 1, 2, 3).Theoretically it is possible to extend it to other kinds of lattices as well. It is also possible practically, if you are willing to calculate the analytical integrals and plug them in the code. cheers, emine ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
