Re: [Pw_forum] vdw correction for Bi-layer grahene

Please see some slides and an example (graphite) here: http://www.fisica.uniud.it/~giannozz/Public/vdw.tar.gz P. On Fri, 2014-10-17 at 18:56 +0800, plgong wrote: > Dear pwscf user, >Recently, I calculated Bilayer graphene with vdw correction. In version of > 4.3, the parameter of London

Re: [Pw_forum] vdw correction for Bi-layer grahene

In my experience, the London correction on DFT usually overestimates the interaction so that lead to smaller distance. I suggest you use LDA or functionals that include vdw corrections inside. On Fri, 17 Oct 2014 18:56:05 +0800 (GMT+08:00), plgong wrote: > Dear pwscf

[Pw_forum] (no subject)

Dear All, I used projwfc.x to produce PDOS and lowdin charges but all of total charges are positive as below. I don’t know if my output is correct or I should do another calculations to reach the final output. Based on my knowledge sum of the charges of all atoms have to be equal to zero.

Re: [Pw_forum] rVV10 calculations in espresso 5.1

ot terminated with the following error. Did I > missed any compilation flag? > Does the Quantam Espresso GPU v14.03.0 works well with INtel compiler. > Please help > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutine

[Pw_forum] vdw correction for Bi-layer grahene

Dear pwscf user, Recently, I calculated Bilayer graphene with vdw correction. In version of 4.3, the parameter of London can be set to 'true' and then add vdw correction to Exc. In version of 5.1, more options can do it, such as, 'grimmer-d2', 'dft-d'. However, many tests have been performed