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shankar1729
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jdftx
JDFTx: software for joint density functional theory
http://jdftx.org
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what is difference between the PZC and U
#305
Deevansh-123
closed
11 months ago
1
Unusually large Bader charge of pyridine defect in graphene
#304
gmarci
closed
11 months ago
2
pseudopotential meta-gga functional
#303
wamuriel
closed
9 months ago
1
BIG trouble with thread placement
#302
ximik69
closed
9 months ago
34
tests failure with intel compiler
#301
wamuriel
closed
12 months ago
2
TDOS calculation setup and optical absorption
#300
moyulyy
closed
9 months ago
1
Multiple GPUs
#299
ramadugu
closed
1 year ago
2
Fixed band occupation
#298
wamuriel
closed
9 months ago
7
Update PhononDispersion.dox
#297
rraffiu
closed
1 year ago
0
Added python script generation for bandstructure plotting
#296
rraffiu
closed
1 year ago
1
Initializing wave functions, file read err
#295
Rriccooo
closed
9 months ago
7
Gets stuck where it should stop with an error message
#294
rraffiu
closed
1 year ago
1
electron-phonon matrix elements for a spin polarized system
#293
dijasila
closed
9 months ago
4
Issue installing on Lassen at LLNL
#292
nkeilbart
closed
1 year ago
4
JDFTx build fails with libxc 6
#291
jcoulter12
closed
1 year ago
1
Problem with total and orbital projected density of states
#290
gmarci
closed
1 year ago
2
No electronic calculations are performed
#289
fanfan0511
closed
9 months ago
5
PZC calculation problem
#288
miaozhuang68
closed
1 year ago
19
Assertion 'eos' failed
#287
juliayang
closed
9 months ago
2
Errors occured in phonon
#286
efferz
closed
9 months ago
1
Question regarding memory management with JDFTx
#285
mshammami
closed
1 year ago
2
The use of the label charged-defect
#284
miaozhuang68
closed
1 year ago
5
Unable to run jdftx on Summit
#283
mshammami
closed
1 year ago
12
Questions about the usage of the coulomb-truncation-embed tag
#282
miaozhuang68
closed
1 year ago
11
Optional output of full GG' dielectric matrix and associated necessary quantities (q mesh, dielectric matrix basis)
#281
AliGhorashiCMT
closed
1 year ago
3
Error encountered when running WannierEph.py
#280
mshammami
closed
1 year ago
4
Cmake build with MKL in ./usr/include due to normal Ubuntu 20 install
#277
mmarchywka
closed
9 months ago
7
How to improve computing speed and fixed potential
#276
fanfan0511
closed
9 months ago
5
1.7.0 not building with recent libxc due to cam_alpha, beta, omega change
#275
mmarchywka
opened
1 year ago
3
Displacements in phonon calculations
#274
vitalyanich
closed
1 year ago
4
Constant potential calculations for large molecules
#273
oupengfei1989
closed
9 months ago
6
Issue in installation
#272
XiongyiLIANG
closed
1 year ago
13
Segmentation fault on setting up symmetries
#271
QuantumFelidae
closed
1 year ago
5
Error initializing an OpenFabrics device
#270
24sunho
closed
1 year ago
1
Data processing of GC-DFT
#269
moyulyy
closed
9 months ago
5
GPU version of LibXC
#268
vitalyanich
closed
9 months ago
4
DFT C compiler and CXX compiler not loading correctly
#267
24sunho
closed
9 months ago
1
DFT+U with SOC
#266
sergbuto
closed
9 months ago
4
Out of GPU memory
#265
moyulyy
closed
9 months ago
3
Frequent Segmentation Faults for Phonon Calculations
#264
ddai2025
closed
1 year ago
4
Certain Phonon Supercells Crashing
#263
ddai2025
closed
1 year ago
2
Calculating ∆G of an electrochemical systen
#262
itand16
closed
1 year ago
3
Parallelization of exact exchange calculations
#261
jcoulter12
closed
1 year ago
7
JDFTx cannot find MKL
#260
krl52
closed
1 year ago
4
Warning in running jdftx
#259
ensemble-learning
closed
1 year ago
2
Slab optimization error
#258
zzhjglz
closed
1 year ago
1
How to set the value of symmetry-threshold
#257
moyulyy
closed
1 year ago
3
The single point energy of JDFTx
#256
Lee12402
closed
1 year ago
2
Questions regarding imaginary phonon frequencies in alpha quartz
#255
AliGhorashiCMT
closed
9 months ago
3
Does GCP JDFT account for changes in Fermi level?
#254
krl52
closed
1 year ago
8
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