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henniggroup
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VASPsol
Solvation model for the plane wave DFT code VASP.
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ERROR: update_NELECT: your 'vacuum' region is not large enough to accommodate the necessary counter charge
#99
OTTHao
opened
3 months ago
1
Dipole correction under implicit solvation
#98
sjtuzhanglei
opened
3 months ago
1
Questions about LAMBDA_D_K
#97
sjtuzhanglei
opened
3 months ago
0
optimization of molecule with vaspsol
#96
mjakhar7665
opened
4 months ago
0
The change of EFERMI_ref in VASPsol++ has no effect on the calculation results
#94
OTTHao
opened
5 months ago
1
Issue with optimization with vaspsol with EMIM (EB_K=8.81)
#93
mjakhar7665
opened
6 months ago
2
VASP sol patch file for VASP 6.4
#92
UmmiAyaan
closed
6 months ago
1
requesting pbz_patch_5.4.4 patch file
#90
gdliu92
opened
6 months ago
0
Will the uniform background charge be turned off after introducing VASPsol for charged slabs?
#89
zhichao-1699
closed
7 months ago
2
VASPsol Patch File for VASP 6.4.3
#88
JoniSpencer
opened
7 months ago
2
requesting pbz_patch_541 patch file
#87
lakshithajasin
opened
7 months ago
0
add topic tags
#86
Beliavsky
opened
8 months ago
0
How to get the profile of dielectric constant
#85
wqtangecust
opened
8 months ago
1
VASPsol for solid-solid interfaces
#84
basantaliCUB
opened
1 year ago
1
Fermi energy changes with the value of parameter NC_K
#83
ZhuoyangXie
opened
1 year ago
0
clear
#82
wesleyhuang2014
opened
1 year ago
0
Speed of solvation step with VASPsol
#78
foster362
opened
1 year ago
1
How to set the parameters in the isolated system of charged adsorbates?
#77
itachww
opened
2 years ago
1
Water molecules at the intersection of implicit and explicit solvents behave abnormally
#76
343333333
closed
1 year ago
3
Unable to build VASP 5.4.4 with new Intel OneAPI compilers, mpi mkl
#75
aantao
opened
2 years ago
1
Confusion about DFT energy correction using FERMI_SHIFT
#74
Leyu-Liu
closed
1 year ago
3
Potential vs z calculated using VASPsol?
#66
anwin-john
closed
2 years ago
3
1. Free Energy or Energy calculated at T=0 K in the OUTCAR calculated using VASPsol.
#65
anwin-john
closed
2 years ago
1
Patches for VASP 6.3
#64
espenfl
opened
2 years ago
13
vaspsol setting for the enhanced sampling
#63
caohao001
closed
2 years ago
3
Solvation energy (Solvation Ediel_sol ) of ion-electron system
#62
MusannaGalib
closed
2 years ago
1
calculation of the grand-canonical electronic energy
#61
xnmao
closed
2 years ago
14
Optimization of surface adsorbate with VASPsol
#60
silviobellomi
closed
2 years ago
2
How to calculate the grand potential of charged system with vaspsol?
#59
MSJavaScript
closed
3 years ago
1
FERMI_SHIFT calculation in VASPSol
#58
MSJavaScript
closed
3 years ago
1
Can VASPsol simulate solvated effects on the adsorption of radionuclide ions on 2D materials
#57
sesaravarghese
closed
3 years ago
1
How to set FLUCAR for JDFTx
#56
MSJavaScript
closed
3 years ago
1
FERMI_SHIFT equals zero
#55
MSJavaScript
closed
3 years ago
3
How to control the constant potential ?
#54
MSJavaScript
closed
3 years ago
2
mgrid.f90 error
#53
Steve-MDresearch
closed
3 years ago
4
Continuum solvation model with constant electrolyte concentration with different thickness
#52
Arindamsannyal
closed
2 years ago
5
Inconsistency between FERMI_SHIFT and electrostatic potential in the middle of vacuum
#51
zhichao-1699
closed
3 years ago
1
Unable to build VASP 6.2.0 with GPU support
#50
robyelle
opened
3 years ago
11
Discontinuities in the Fermi Energy
#49
alex-aziz
closed
3 years ago
6
Grand-canonical energy calculations of charged systems
#48
alex-aziz
closed
3 years ago
2
vdW Corrections or the SCAN functional with VASPsol
#47
alex-aziz
closed
3 years ago
2
Tips for convergence
#46
SnJLee
closed
3 years ago
2
Depth of the solvation medium
#45
Arindamsannyal
closed
3 years ago
4
Implicit self-consistent electrolyte model
#44
JGRiver
closed
3 years ago
2
VASP6 with VASPsol add-on - compile error
#43
foster362
closed
3 years ago
4
RHOION file and RHOB file
#42
YuChen116
opened
4 years ago
7
No FERMI_SHIFT
#41
foster362
closed
4 years ago
12
VASPSol with GPU version of VASP
#40
carnachion
opened
4 years ago
4
Applied external potential on the adsorption and surface diffusion for metal electrodes.
#39
lalaheihaihei
closed
3 years ago
2
Debye length setting when electrolyte containing bivalent ion
#38
Julyjing
closed
3 years ago
4
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