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shankar1729
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jdftx
JDFTx: software for joint density functional theory
http://jdftx.org
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I would like to ask a question about energy units in JDFTx programs
#339
OTTHao
opened
1 week ago
2
jdftx_gpu CUDA Error: out of memory
#338
zhbzhbzhbzhb
opened
2 weeks ago
5
Calculation of the electronic structure of 2D materials
#337
moyulyy
opened
3 weeks ago
1
JDFTx Fails with MPI_Abort under all conditions on Polaris
#336
ColinBundschu
opened
3 weeks ago
19
Intermittent hanging on wavefunction saving
#335
ColinBundschu
closed
4 weeks ago
4
MPI calculation fails on Polaris when split over 2 nodes with fluid (nan Energies)
#334
ColinBundschu
opened
1 month ago
5
Coulomb Truncation Embed & within the margin of 5 bohrs from the truncation boundary error
#333
AndrewTaehonKim
opened
1 month ago
4
JDFTx Crashes Ubuntu 22.04 System Unexpectedly
#332
AndrewTaehonKim
closed
1 month ago
17
meta-GGA compatibility with SOC
#331
sergbuto
opened
1 month ago
6
JDFTx stops running at "Allocating Electronic Variables" when using mpiexec to run in the background via PBS
#330
ColinBundschu
closed
1 month ago
14
grad_k Nan no matter how large Cold smearing is
#329
ColinBundschu
closed
1 month ago
13
Feature request: Forces based convergence
#328
ColinBundschu
opened
1 month ago
2
Unable to use EC with softsphere model
#327
BCAyers2000
closed
1 month ago
1
Has anyone compiled JDFTx on Polaris with GPU successfully?
#326
ColinBundschu
closed
1 month ago
75
The constant potential structure optimization encountered an error during continuation calculation.
#325
hy19934567
closed
1 month ago
3
cmake gives "Unsupported GNU Scientific Library version; need version >= 1.15" when GSL version 2.7 is installed
#324
ColinBundschu
closed
1 month ago
7
Vacuum calculation of *NO failed at electronic minimization
#323
Fangerrr
closed
2 months ago
2
Ensemble and computational details of molecular dynamics simulation of fixed potential
#322
moyulyy
closed
1 month ago
3
The problem of multi-node parallelism
#321
qingyawang
closed
1 month ago
14
Relativistic Au Calculation
#320
wmatter
closed
3 months ago
2
Spin polarized calculations in JDFTx
#319
DeanMSweeney
closed
1 month ago
1
ElecMinimize: State modified externally: resetting search direction.
#318
ColinBundschu
closed
3 months ago
1
How to calculate the Density of States (DOS)
#317
lifei111111
closed
3 months ago
1
How to view the Fermi level and the potential of zero charge (PZC) of a system under a fixed potential.
#316
lifei111111
closed
4 months ago
3
Electrostatic potential calculation
#315
moyulyy
closed
3 months ago
1
Improving convergence for implicit solvation
#313
ximik69
closed
3 months ago
5
Eliashberg spectral function α2F in terms of the mode-resolved coupling strengths λqν
#312
dijasila
closed
1 month ago
3
XC functionals for Van-der-Waals interactions
#311
ximik69
opened
6 months ago
3
Issue with calculating adsorption energy
#310
yygao7
closed
6 months ago
10
Add Variational Perturbation Theory
#309
StunningLlama
closed
6 months ago
0
Small teeth on surface energy vs. slab thickness graph
#308
ximik69
closed
7 months ago
12
About the restrict of multhread running
#307
gvtheen
closed
6 months ago
2
how to add dielectic constant of 0.1 M KOH solution in water in JDFTx
#306
Deevansh-123
closed
8 months ago
1
what is difference between the PZC and U
#305
Deevansh-123
closed
8 months ago
1
Unusually large Bader charge of pyridine defect in graphene
#304
gmarci
closed
8 months ago
2
pseudopotential meta-gga functional
#303
wamuriel
closed
6 months ago
1
BIG trouble with thread placement
#302
ximik69
closed
6 months ago
34
tests failure with intel compiler
#301
wamuriel
closed
9 months ago
2
TDOS calculation setup and optical absorption
#300
moyulyy
closed
6 months ago
1
Multiple GPUs
#299
ramadugu
closed
9 months ago
2
Fixed band occupation
#298
wamuriel
closed
6 months ago
7
Update PhononDispersion.dox
#297
rraffiu
closed
10 months ago
0
Added python script generation for bandstructure plotting
#296
rraffiu
closed
10 months ago
1
Initializing wave functions, file read err
#295
Rriccooo
closed
6 months ago
7
Gets stuck where it should stop with an error message
#294
rraffiu
closed
10 months ago
1
electron-phonon matrix elements for a spin polarized system
#293
dijasila
closed
6 months ago
4
Issue installing on Lassen at LLNL
#292
nkeilbart
closed
10 months ago
4
JDFTx build fails with libxc 6
#291
jcoulter12
closed
11 months ago
1
Problem with total and orbital projected density of states
#290
gmarci
closed
11 months ago
2
No electronic calculations are performed
#289
fanfan0511
closed
6 months ago
5
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