jdftx

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cmake gives "Unsupported GNU Scientific Library version; need version >= 1.15" when GSL version 2.7 is installed

1

It seems that however the flag for this is being set, it does not recognize GSL 2.7 as a valid version. ``` cbu@polaris-login-01:~/jdftx/build> cmake -D EnableCUDA=yes -D CudaAwareMPI=yes -D PinnedHostMemory=yes...

ColinBundschu

The problem of multi-node parallelism

10

Hi Shankar, I am a beginner in JDFTx, I have successfully installed and completed the tutorials, but these simple examples are done on a single node, so I have not...

qingyawang

Ensemble and computational details of molecular dynamics simulation of fixed potential

3

Dear Shankar In jdftx settings, setting both 'ionic-dynamics' and 'target-mu' parameters as below command line ``` ionic-dynamics \ dt 2 \ nSteps 5000 \ statMethod NoseHoover \ T0 300 \...

moyulyy

Spin polarized calculations in JDFTx

1

Hello, I am using the JDFTx software for geometry relaxations and adsorption energy calculations on a variety of surfaces (Pd, Pt, Rh, and Ni). Due to the spin polarization required...

DeanMSweeney

Eliashberg spectral function α2F in terms of the mode-resolved coupling strengths λqν

3

Hello everyone, Is it possible in the current implementation to calculate the The Eliashberg spectral function α2F d in terms of the mode-resolved coupling strengths λqν and the phonon frequencies?...

dijasila

XC functionals for Van-der-Waals interactions

3

Hi dear Shankar. I'd like to consult with you about xc functionals for accurate description of vdw interactions. Jdftx has already grimme d2 and d3 van der Waals functionality included,...

ximik69

1.7.0 not building with recent libxc due to cam_alpha, beta, omega change

3

ExCorr.cpp is expecting this, apparently no subscripts, `` double exxScale() const { return funcUnpolarized.cam_omega>0 ? funcUnpolarized.cam_beta : funcUnpolarized.cam_alpha; } double exxOmega() const { return funcUnpolarized.cam_omega; } The definition in xc.h...

mmarchywka

I would like to ask a question about energy units in JDFTx programs

2

Dear developers: Sorry to bother you. I'm using JDFTx to simulate the adsorption of oxygen molecules under constant potential conditions, and for the same model I calculated the energy of...

OTTHao

jdftx_gpu CUDA Error: out of memory

5

Hello： My system has about 280 atoms. When I use jdftx_gpu (1.7.0 version) on a NVIDIA A100 with 40G memory, there is always error: CUDA Error: out of memory. Are...

zhbzhbzhbzhb

Calculation of the electronic structure of 2D materials

1

Dear Shankar I encountered some doubts when using jdftx to calculate the band structure of two-dimensional graphene-like materials. 1. How are the weights of the parameters ‘kpoint‘ set? In other...

moyulyy