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33 Open 343 Closed
33 Open 343 Closed
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Issues list

Suggestions on speeding up simulations with explicit ions
#394 opened Mar 19, 2025 by RoshiniDantuluri
electronic-scf finds significantly lower energy than electronic-minimize on same geometry
#393 opened Mar 18, 2025 by ColinBundschu
JDFTx MPICH ERROR on Kestrel when using loaded library
#391 opened Mar 12, 2025 by ColinBundschu
6
Error while using "createVASP .." command to get CHGCAR
#390 opened Mar 6, 2025 by RoshiniDantuluri
6
Calculation of Projection Density of States
#385 opened Feb 13, 2025 by Migie-cphy
2
If the model explicitly includes solvent molecules when using jDFTx for constant potential calculations, will the solvent part be treated as part of the electrode (the solvent part also has a constant potential)?
#384 opened Feb 8, 2025 by diaojiaz
1
A big difference between vasp and jdftx calculations in energy barrier calculations
#380 opened Dec 29, 2024 by qingyawang
1
c++20 warnings and amd gpu
#378 opened Dec 17, 2024 by mmarchywka
1
Using jDFTx with ASE and Converting Coordinates from Ångström to Bohr
#377 opened Dec 9, 2024 by anpwa9190
3
JDFTx hangs on DeltaAI (both CPU and GPU)
#376 opened Dec 7, 2024 by ColinBundschu
13
Running jdftx on Frontier?
#374 opened Dec 4, 2024 by ColinBundschu
5
Does not accept GSL/2.8
#372 opened Nov 28, 2024 by paul-f-baumeister
9
Chemical potential of atoms in terms of the occupation of electronic levels
#371 opened Nov 25, 2024 by gmarci
10
Fixed Potential Calculations: Value of mu for 0 V vs SHE?
#369 opened Nov 18, 2024 by ColinBundschu
4
Is it possible for jDFTX to perform structural optimization and transition state search calculations under constant potential directly?
#367 opened Nov 7, 2024 by diaojiaz
1
" PAW datasets are not yet supported."
#366 opened Nov 4, 2024 by mmarchywka
1
units of el-ph matrix
#363 opened Oct 16, 2024 by cam559
1
tutorial 1.3.1 oxide surface python script failed although i am using jdftx 1.7,
#362 opened Oct 12, 2024 by mmarchywka
1
'Coulomb truncation embedding center is not invariant under symmetries. ' in H2 calculate
#360 opened Oct 9, 2024 by qingyawang
1
In-situ or "streaming" visualization?
#358 opened Oct 6, 2024 by mmarchywka
3
Question about SOC and parallel capability
#357 opened Oct 3, 2024 by ShiminZhang21
2
fluidShape center relative to atoms
#355 opened Oct 1, 2024 by dmpatel00
1
IonicMinimize: Step failed along negative gradient direction. IonicMinimize: Probably at roundoff error limit. (Stopping)
#350 opened Aug 19, 2024 by AndrewTaehonKim
1
Forces not working properly when using slabs too thick
#348 opened Aug 12, 2024 by cam559
1
Dipole correction still needed?
#347 opened Aug 9, 2024 by sjtuzhanglei
1
ProTip! Exclude everything labeled bug with -label:bug.