[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

/pipermail/pw_forum/attachments/20140317/eb956b17/attachment.html

[Pw_forum] the fully relativistic pseudopotentials of Pb and I

in v.4.0.6? Best regards Jinyaang Xi -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140317/ef90ca52/attachment.html

[Pw_forum] matdyn.x when dos=.true.

l/pw_forum/attachments/20140317/6cad3cc6/attachment.html

[Pw_forum] london true and pseudopotentials

There are three ways: semiempirical dispersions (Grimme DFT+D); fully nonlocal functionals (vdw-DF etc); Tkatchenko-Scheffler (only in svn) P. On Mon, 2014-03-17 at 16:56 +0100, yelena wrote: > Thank you! > Is there any other way to include vdW in pw.x calculation? > j. > > On 17 Mar 2014

[Pw_forum] regarding charge density plot

On Mon, Mar 17, 2014 at 02:16:55PM +0100, Tone Kokalj wrote: > On Sat, 2014-03-08 at 14:35 +0530, himanshu at iopb.res.in wrote: > > Dear PWscf users, > > > >I have two questions. > > > > 1)Is there any possibility to calculate charge density in a selected > > energy

[Pw_forum] QHA for hexagonal phases

these files. Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140317/1b1a983f/attachment.html

[Pw_forum] xcrysden visualization

/attachments/20140317/4bfa95eb/attachment.html

[Pw_forum] xcrysden visualization

Regarding this question, is there any differences in calculating structures having the ibrav=-12 or ibrav=0 (and setting the corresponding CELL_PARAMETERS)? In other words the calculations should be equivalent. Is it? Also, do the calculations in both cases make use of symmetry? In this case

[Pw_forum] london true and pseudopotentials

Thank you! Is there any other way to include vdW in pw.x calculation? j. On 17 Mar 2014 16:04, Paolo Giannozzi wrote: > On Mon, 2014-03-17 at 15:00 +0100, yelena wrote: > >> For scf calculation with london=.true. , is it necessary for PBE >> pseudopotential to be used? Or pz-vbc is ok to be used?

[Pw_forum] london true and pseudopotentials

On Mon, 2014-03-17 at 15:00 +0100, yelena wrote: > For scf calculation with london=.true. , is it necessary for PBE > pseudopotential to be used? Or pz-vbc is ok to be used? it is necessary to use PBE as XC functional. If you use london=.true. with LDA, you will get a large overbinding. As a

[Pw_forum] regarding charge density plot

On Sat, 2014-03-08 at 14:35 +0530, himanshu at iopb.res.in wrote: > Dear PWscf users, > >I have two questions. > > 1)Is there any possibility to calculate charge density in a selected > energy window? Yes, there is. It is called "integrated local density of states

[Pw_forum] xcrysden visualization

On Mon, 2014-03-17 at 17:23 +0530, mayank gupta wrote: > Dear users > > I am not able to visualize the crystal structure with ibrav=-12 flag. This is correct; ibrav=-12 is not yet supported by xcrysden. > Please suggest the possible alternatives. Here is the trick how you can still see the

[Pw_forum] GaAs bandstructure tutorial?

Dear Filippo, Thank you for your comment. I still don't get the right bandstructure of GaAs (either with SOC or without SOC). I should admit that I'm still a novice in the research field of DFT, but hope that I'll try this problem after learning more. Thank you, Masa (3/13/14, 9:15 PM),

[Pw_forum] Fully relativistic pseudopotential for Sb

; >> Green Nanoelectronics Collaborative Research Center >> National Institute of Advanced Industrial Science and Technology >> (AIST) >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140317/3b7819d9/attachment.html