shankar1729 jdftx issues

shankar1729 / jdftx

JDFTx: software for joint density functional theory

http://jdftx.org

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issues

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Chemical potential of atoms in terms of the occupation of electronic levels

#371 gmarci opened 12 hours ago
2
Latest modifications to fix dielectric stability problem

#370 fadelm closed 5 days ago
0
Fixed Potential Calculations: Value of mu for 0 V vs SHE?

#369 ColinBundschu opened 1 week ago
2
Compiler issue on G2 Cluster

#368 ColinBundschu closed 1 week ago
5
Is it possible for jDFTX to perform structural optimization and transition state search calculations under constant potential directly?

#367 diaojiaz opened 2 weeks ago
1
" PAW datasets are not yet supported."

#366 mmarchywka opened 3 weeks ago
1
Energy distribution of hot carrier as function of carrier energy

#365 Arindamsannyal closed 1 week ago
0
JDFTx switching between two states of largely different energy due to A_diel (NonlinearPCM fluid)

#364 ColinBundschu closed 3 weeks ago
10
units of el-ph matrix

#363 cam559 opened 1 month ago
1
tutorial 1.3.1 oxide surface python script failed although i am using jdftx 1.7,

#362 mmarchywka opened 1 month ago
1
JDFTX_MEMPOOL_SIZE causes memory allocation errors when memory usage >= JDFTX_MEMPOOL_SIZE / 4

#361 ColinBundschu closed 3 weeks ago
12
'Coulomb truncation embedding center is not invariant under symmetries. ' in H2 calculate

#360 qingyawang opened 1 month ago
1
Test 6 fails on Polaris only when MPI+GPU is enabled

#359 ColinBundschu closed 1 month ago
2
In-situ or "streaming" visualization?

#358 mmarchywka opened 1 month ago
3
Question about SOC and parallel capability

#357 ShiminZhang21 opened 1 month ago
2
Feature Request: Abort on failed ionic step

#356 ColinBundschu closed 1 month ago
2
fluidShape center relative to atoms

#355 dmpatel00 opened 1 month ago
1
Recommendation for "IonicMinimize: Step failed along negative gradient direction" ?

#354 ColinBundschu closed 1 month ago
4
JDFTx crash on Jetstream2 GPUs (every job): Signal code: Integer divide-by-zero (1)

#353 ColinBundschu closed 1 month ago
13
Memory Error when switching from electronic-scf to electronic-minimize on HPC

#352 AndrewTaehonKim closed 2 months ago
2
Update Dockerfile for Ubuntu 24.04

#351 mkhorton closed 2 months ago
2
IonicMinimize: Step failed along negative gradient direction. IonicMinimize: Probably at roundoff error limit. (Stopping)

#350 AndrewTaehonKim opened 3 months ago
1
Help with Lattice Minimization

#349 ahrensaj closed 3 months ago
6
Forces not working properly when using slabs too thick

#348 cam559 opened 3 months ago
1
Dipole correction still needed?

#347 sjtuzhanglei opened 3 months ago
1
Question: non-local contribution in SaLSA

#346 tomdemeyere opened 3 months ago
1
ASE 3.23 compatibility

#345 dmpatel00 closed 3 months ago
0
How to calculate G(OH-)

#344 ZJZVZS closed 3 months ago
2
VASP was used for structure optimization and JDFTX was used for constant-potential calculation

#343 moyulyy opened 4 months ago
1
Added (epsilon) script for the calculation of the dielectric tensor

#342 fadelm closed 4 months ago
0
createVASP

#341 ZJZVZS closed 4 months ago
2
Atoms are too close, have overlapping pseudopotential cores.

#340 Fangerrr closed 4 months ago
0
I would like to ask a question about energy units in JDFTx programs

#339 OTTHao opened 5 months ago
2
jdftx_gpu CUDA Error: out of memory

#338 zhbzhbzhbzhb opened 5 months ago
5
Calculation of the electronic structure of 2D materials

#337 moyulyy opened 5 months ago
1
JDFTx Fails with MPI_Abort under all conditions on Polaris

#336 ColinBundschu closed 1 month ago
19
Intermittent hanging on wavefunction saving

#335 ColinBundschu closed 5 months ago
4
MPI calculation fails on Polaris when split over 2 nodes with fluid (nan Energies)

#334 ColinBundschu closed 1 month ago
7
Coulomb Truncation Embed & within the margin of 5 bohrs from the truncation boundary error

#333 AndrewTaehonKim closed 4 months ago
4
JDFTx Crashes Ubuntu 22.04 System Unexpectedly

#332 AndrewTaehonKim closed 5 months ago
17
meta-GGA compatibility with SOC

#331 sergbuto opened 6 months ago
6
JDFTx stops running at "Allocating Electronic Variables" when using mpiexec to run in the background via PBS

#330 ColinBundschu closed 6 months ago
14
grad_k Nan no matter how large Cold smearing is

#329 ColinBundschu closed 6 months ago
13
Feature request: Forces based convergence

#328 ColinBundschu closed 1 month ago
9
Unable to use EC with softsphere model

#327 BCAyers2000 closed 6 months ago
1
Has anyone compiled JDFTx on Polaris with GPU successfully?

#326 ColinBundschu closed 6 months ago
75
The constant potential structure optimization encountered an error during continuation calculation.

#325 hy19934567 closed 6 months ago
3
cmake gives "Unsupported GNU Scientific Library version; need version >= 1.15" when GSL version 2.7 is installed

#324 ColinBundschu closed 6 months ago
7
Vacuum calculation of *NO failed at electronic minimization

#323 Fangerrr closed 7 months ago
2
Ensemble and computational details of molecular dynamics simulation of fixed potential

#322 moyulyy closed 6 months ago
3