Vladan Stevanovic wrote: > Dear Quantum-ESPRESSO users, > > I am using QE for simulations of transition metal clusters. My question > is where the code places the vacuum level in such calculations > (nonperiodic systems in a big cell) ? To formulate differently, is it
I think this question has been often posed and replied in the context of work-function calculation. Please first try a search on the archives using 'work function' or something similar as keys. You can also have a look to the example in examples/WorkFct_example in the QE folder. > possible to compare directly KS eigenvalues from different calculations ? If you want compare the distance between the eigenvalues and the Fermi energies in the respective systems, I think you can. In order to understand if you can compare the absolute (i.e. not relative to E_F) value of the eigenvalues I think you must first find the answer to your previous question. GS > > > Thanks, > Vladan Stevanovic > > --------------------------------------------- > Assistant-doctorant > EPFL SB IRRMA-GE > PH H2 435 (B?timent PH) > Station 3 > CH-1015 Lausanne > tel. : +41 (0)21 693 51 08 > e-mail : vladan.stevanovic at epfl.ch > --------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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
