mohamed sabri majdoub wrote: > Dear Jess, > > Thank you for your response. > Could you elaborate please more by my ecut/ecutwfc are not correct > because I am using norm conserving pseudos. > I am a beginner with pwscf.
You can start having a look at lecture slides and sample files from hands on sessions available online here: http://media.quantum-espresso.org/santa_barbara_2009_07/index.php > How would I know which values of ecutwfc I > should use? Testing for convergence of total energy and other quantities of your interest (magnetization for instance), by increasing the cutoff ecutwfc and monitoring the behavior of those quantities. > In case I would change pseudo type what I should do? Download the file, put in pseudo_dir and change your input file accordingly. Test again for convergence. Normconserving pseudopotentials always need ecutrho=4*ecutwfc (which is the default, so that you should not specify a value for it), while ultrasoft need ecutrho > 4*ecutwfc (usually ecutrho ~ 8*ecutwfc or bigger). Regards, Gabriele > Thank you again for your help. > > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
