Hello together, I'm sure, this question has been already asked - but lacking a search function for the pw_forum and not having found something using google, I'm urged to ask this question to the list:
How do I convert the output of pwscf (which is in Ry) to kJ per mole? Conversion to Joules seems to be not a question, using pen&pencil or some tools (e.g., http://www.chemie.fu-berlin.de/chemistry/general/units_en.html). Do I have to multiply the outcome with the avogadro number to get KJ/mol? If so, I'm wondering about the outcome of my calculations. I have two sets of two polymorphic molecular crystals. The have energy differences of 0.09492046 Ry and 0.21669732 Ry, resp. . This would correspond to ca. 120 and 280 kJ/mole! This would exceed the expected energy differences of polymorphs (10-25 kJ/mole) by one order of magnitude! Did I miss something? Has there some other normalisation to be made? Thanks a lot for help, Guntram
