Re: [SIESTA-L] Pseudopotentials for vdW-DFT

Mayuri Vaghela, Please do not contaminate the thread with new/different questions! Create your own thread. []'s, Camps On Wed, Feb 17, 2016 at 3:53 AM, Mayuri Vaghela wrote: > Hi every body, > i got below error when i run calculation. > "Error in Cholesky

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Respected SIESTA users (Marty Blaber) I am calculating the optical properties of a graphene like 2D sheet using SIESTA 3.2. The band structure confirms its metallic nature and the *.EPSIMG (was generated after optical calculation) shows W_p is non-zero, i.e. W_p =0.0013. As I know that the

[SIESTA-L] A note of warning regarding pseudopotentials for vdW-DFT calculations

Hi, There is a subtle point concerning the use of the pseudopotential approximation with van der Waals functionals. In short, since the vdW xc term is non-local, the influence of the core can extend beyond the nominal "pseudopotential cutoff", leading to pseudos that can be pathological (for

Re: [SIESTA-L] A note of warning regarding pseudopotentials for vdW-DFT calculations

Dear Alberto, Thank you very much for your clarifications. How can I change the exchange part by that of the vdW functional? []'s, Camps On Wed, Feb 17, 2016 at 9:36 AM, Alberto Garcia wrote: > Hi, > > There is a subtle point concerning the use of the pseudopotential >

Re: [SIESTA-L] A note of warning regarding pseudopotentials for vdW-DFT calculations

Thank you very much for your reactions. Alberto's mail (indirectly) implies that GGA-PBE pseudos should be "reasonable". Along this line, can I (without experience in generating own pseudos, as Camps kindly suggested) conclude that and use PBE pseudos from ABINIT or the SI of the recent study

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barnali, drude term is to included only when a band/bands cut the fermi energy...for metals,semimetals..if you have an energy gap then you have only interband contributions..no drde term. s.auluck > Respected SIESTA users (Marty Blaber) > > I am calculating the optical properties of a

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Thank you sir for your kind response. My system is a metallic one where the Fermi energy sifted towards conduction band due to doping. For details here I am attaching the band structure. Do you think should I include drude term? Kindly guide me to chose relaxation time for my system. I am waiting

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barnali, send a ps or pdf fileof the band structure & name of compound. s.auluck > Thank you sir for your kind response. My system is a metallic one where > the > Fermi energy sifted towards conduction band due to doping. For details > here > I am attaching the band structure. Do you think