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 Vdw-d3(bj) for 'band' calculation Date: 2019/04/03 17:39 Name: Nikolai   Dear colleagues,My attempts to find equilibrium lattice constant of fcc silver with pbe+vdw-d3(bj) correction give rise to undefined vdw term, namely Uvdw=NaN. In case of d3(zero) calculation, Uvdw is 0.Is it a bug? Or vdw-d3 scheme was implemented only for 'cluster', but not for 'band' type of calculation?
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 Re: Vdw-d3(bj) for 'band' calculation ( No.1 ) Date: 2019/04/06 13:53 Name: Kunihiro Yananose  Dear Nikolai,Hi. Did you install the patch 3.8.5? According to the README.txt document of patch, there was an error related with the division by 0 in DFT-D3, and it was fixed by the patch.regards,K. Yananose Re: Vdw-d3(bj) for 'band' calculation ( No.2 ) Date: 2019/04/08 15:25 Name: Nikolai  Dear Kunihiro,Thank you for response. Yes, I used the patch 3.8.5. Moreover, it is formally clear where the error comes from. In the following part of Total_energy.cif (W>1.0e-12){ C6 = Z/W; C8 = 3.0*C6*r2r4ab_dftD[wanA][wanB]; dC6ij[Gc_AN][Gc_BN]=((dZi*W)-(dWi*Z))/(W*W); sqrtC8C6 = -1.0;}else{ C6 = 0.0; C8 = 0.0; dC6ij[Gc_AN][Gc_BN]=0.0; sqrtC8C6=1.0;}In case of the second clause of if statement, just below in the code, the following expression gives Nan, because of C8/C6.if (DFTD3_damp_dftD == 2){ /*DFTD3 BJ DAMPING*/ fdamp = (a1_dftD*sqrt(C8/C6)+a2_dftD);....}It seems, nobody tried to optimize the cell with one atom using vdw-d3 correction, in case of fcc silver it has to provide the close to experimental value of lattice constant, i.e. its noticeable shortening in compare with pure PBE. All the best,Nikolai Re: Vdw-d3(bj) for 'band' calculation ( No.3 ) Date: 2019/08/25 05:51 Name: Jhon W. Gonzalez With the latest version+patch, I'm finding the same problem by including the Van der Waals correction (version.dftD = 3) to a CrI3 bilayer.When DFTD3.damp = bj I get UvdW = -nan and when DFTD3.damp = zero I get UvdW = 0.000.Best,Jhon W. GonzalezDepartamento de FisicaUniversidad Tecnica Federico Santa MariaVALPARAISO - CHILE

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