zno calculation with wien2k

Zinc oxide is an inorganic compound with the formula ZnO. ZnO is a white powder that is insoluble in water. Hexagonal structure ( wurtzite ) is used for calculation.

[@activ1026]

zno has hexagonal wurtzit crystal structure i am searching for zno cif file.

[@smahanedahbi3304]

If when u run scf ans the get an error i had the same problem if u revol it please tell the solution

[@malkiyahia8239]

Hi, can you deal an example of a supercell ( ternary alloy with fractions/concentrations)? Thank you

[@easyedu1]

Generate the crystalline structure of your alloy, or generate a supercell and then replace some the atoms according to your need and run the parograme for results.

[@yassinelfattal92]

hello I want to dopeZnO with iron in wien2k how I can please

[@powerjohn25]

896th