Hi everyone,
I am a new user of DFT but with a fair understanding on how to perform the various types of calculations such scf, relax-vc, bands,....using quantum espresso. I want to reproduce some results from a paper that investigates the high pressure behavior of TiS3 ( n-type semiconductor). I have created an input file using QE input file generator. Now, I am not quite sure how to start the sequence of simulations and how to change the pressure. I would really appreciate any help regarding this matter.
Many thanks!
Mouna Bm
You may follow the following articles
Article Pressure induced structural phase transitions of technologic...
Article Pressure induced modulations in the optoelectronic propertie...
where you will find the detail procedure of pressure dependent studies.
Moreover, you may use the vc-relax calculation by altering the values of "press" keyword to incorporate the pressure dependent effect in Quantum ESPRESSO software.
Dear @Mouna Bm,
you have two options. The first you modify the unit cell arbitrarily and then check the pressure that result from the deformation. Clearly this mixes some pressure effect and strain.
On the other hand, when doing a variable cell calculation (vc-relax) QE allows you to indicate a target pressure (in the &Cell section) in Kbar. In this way you can try to reproduce the results of the paper you refer to with QE.
Regards,
Roberto
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