jdftx

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JDFTx Fails with MPI_Abort under all conditions on Polaris

19

All of the jobs are failing with the following error: ``` MPICH ERROR [Rank 1] [job id f1ce81c3-6a27-482f-bc31-942246dcb469] [Wed Jun 5 19:47:53 2024] [x3109c0s19b1n0] - Abort(1) (rank 1 in comm...

ColinBundschu

MPI calculation fails on Polaris when split over 2 nodes with fluid (nan Energies)

5

Complete input and outputs here: [test.zip](https://github.com/shankar1729/jdftx/files/15471521/test.zip) It seems like there is an issue with the MPI encoding/decoding leading to nan ``` # Energy components: A_diel = -nan Eewald = 3622.1040525149132918...

ColinBundschu

meta-GGA compatibility with SOC

6

Are meta-GGA functionals from LibXC compatible with SOC calculations in JDFTx?

sergbuto

Feature request: Forces based convergence

2

In addition to the standard convergence criteria, would it be possible to specify a threshold for the maximum allowable amount of force on a single atom during ionic relaxation?

ColinBundschu

IonicMinimize: Step failed along negative gradient direction. IonicMinimize: Probably at roundoff error limit. (Stopping)

1

Dear Shankar, Thank you very much for this incredible software. I have been using it very well for my research for surface adsorption. I am quite new to computational chemistry,...

AndrewTaehonKim

Forces not working properly when using slabs too thick

1

I've been trying to calculate some properties of a metallic interface (Nb/Ta), every time I run the calculation with a high number of atoms (48 total) the forces look something...

cam559

Dipole correction still needed?

1

Dear Shankar, For implicit solvation model, do we still need to do a dipole correction for asymmetric slab? I assume the dipole is compensated by the solvation (dielectric+ionic) response, am...

sjtuzhanglei

Question: non-local contribution in SaLSA

1

Hi! I was reading the SaLSA paper, and it appears clear that the non-locality of the model is done through the "nonlocal “spherically averaged liquid susceptibility” in equation 5 (image)...

tomdemeyere

VASP was used for structure optimization and JDFTX was used for constant-potential calculation

1

Dear, Shankar, I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are slight differences in the...

moyulyy