Issues
- 75
- 7
grad_k Nan no matter how large Cold smearing is
#329 opened by ColinBundschu - 1
Feature request: Forces based convergence
#328 opened by ColinBundschu - 14
The problem of multi-node parallelism
#321 opened by qingyawang - 1
Unable to use EC with softsphere model
#327 opened by BCAyers2000 - 3
The constant potential structure optimization encountered an error during continuation calculation.
#325 opened by hy19934567 - 6
cmake gives "Unsupported GNU Scientific Library version; need version >= 1.15" when GSL version 2.7 is installed
#324 opened by ColinBundschu - 3
Ensemble and computational details of molecular dynamics simulation of fixed potential
#322 opened by moyulyy - 2
- 2
Relativistic Au Calculation
#320 opened by wmatter - 1
Spin polarized calculations in JDFTx
#319 opened by DeanMSweeney - 5
Improving convergence for implicit solvation
#313 opened by ximik69 - 1
Electrostatic potential calculation
#315 opened by moyulyy - 1
How to calculate the Density of States (DOS)
#317 opened by lifei111111 - 1
- 3
How to view the Fermi level and the potential of zero charge (PZC) of a system under a fixed potential.
#316 opened by lifei111111 - 3
Eliashberg spectral function α2F in terms of the mode-resolved coupling strengths λqν
#312 opened by dijasila - 3
XC functionals for Van-der-Waals interactions
#311 opened by ximik69 - 10
Issue with calculating adsorption energy
#310 opened by yygao7 - 2
About the restrict of multhread running
#307 opened by gvtheen - 1
TDOS calculation setup and optical absorption
#300 opened by moyulyy - 1
pseudopotential meta-gga functional
#303 opened by wamuriel - 34
BIG trouble with thread placement
#302 opened by ximik69 - 7
Fixed band occupation
#298 opened by wamuriel - 7
Initializing wave functions, file read err
#295 opened by Rriccooo - 4
- 5
No electronic calculations are performed
#289 opened by fanfan0511 - 2
Assertion 'eos' failed
#287 opened by juliayang - 1
Errors occured in phonon
#286 opened by efferz - 7
- 5
How to improve computing speed and fixed potential
#276 opened by fanfan0511 - 6
- 12
- 1
- 1
what is difference between the PZC and U
#305 opened by Deevansh-123 - 2
- 5
The use of the label charged-defect
#284 opened by miaozhuang68 - 2
tests failure with intel compiler
#301 opened by wamuriel - 2
Multiple GPUs
#299 opened by ramadugu - 19
PZC calculation problem
#288 opened by miaozhuang68 - 1
Gets stuck where it should stop with an error message
#294 opened by rraffiu - 4
Issue installing on Lassen at LLNL
#292 opened by nkeilbart - 2
- 1
JDFTx build fails with libxc 6
#291 opened by jcoulter12 - 2
Question regarding memory management with JDFTx
#285 opened by mshammami - 12
Unable to run jdftx on Summit
#283 opened by mshammami - 11
- 4
Error encountered when running WannierEph.py
#280 opened by mshammami - 3
- 4
Displacements in phonon calculations
#274 opened by vitalyanich