Dear Zhang ofcource the Espresso will give different result as ur input file is not correct.
when you change celldm(1)......==> It means you are changing lattice constant a. So at the same time you should also change celldm(3)= your changed lattice constant divided by actual c. In this way you will get lattice constant a. and again by chaging c and fixing a (only your celldm(3) will change ) you will get lattice constant c. Hope you will understand. Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130520/fb0b90ec/attachment.html
