 Re: Vdw-d3(bj) for 'band' calculation ( No.1 ) |
- Date: 2019/04/06 13:53
- Name: Kunihiro Yananose <ykunihiro@snu.ac.kr>
- 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
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| Re: Vdw-d3(bj) for 'band' calculation ( No.2 ) |
- Date: 2019/04/08 15:25
- Name: Nikolai <nilezay@gmail.com>
- 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.c
if (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
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| 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. Gonzalez
Departamento de Fisica
Universidad Tecnica Federico Santa Maria
VALPARAISO - CHILE
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Vdw-d3(bj) for 'band' calculation