Convergence criteria "EDIFFG" does not fulfill during relax
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 5
- Joined: Tue Mar 21, 2017 9:06 am
Convergence criteria "EDIFFG" does not fulfill during relax
Dear Admin,
I have been running a system with VASPsol method. The system has hydrogen adsorbed on surface and one molecule of explicit water (3 Ang.) top of it. When i want to relax the system with adding extra electron (NELECT= 165 neutral, My system NELECT = 166), then EDIFFG value does not go down below 0.05~0.06 even after 1000 steps But my criteria is 0.01. I check the grep "RMM" value shows lots of oscillation occurred. I tried IBRION= 1,2 3 with low POTIM but still it doesnt work. So, would you please give the right way to relax the system please.
INCAR
system = MoTe2
PREC = accurate
ISTART = 0
#ICHARG = 2
ENCUT = 400
ISPIN = 2
NSW = 1000
LREAL = Auto
IBRION = 1
ISIF= 2
ISMEAR = 0
LSOL = .TRUE.
SIGMA = 0.05
NELECT = 166.0
EDIFF = 0.1E-05
EDIFFG = -0.01
LWAVE = F
LCHARG = F
ADDGRID = .TRUE.
NPAR = 4
IVDW = 12
ISYM = 2
SYMPREC = 1E-04
#LPLANE = .FALSE.
ALGO = Fast
CONTCAR
[MoTe2]
1.0
10.6000003815 0.0000000000 0.0000000000
-5.3000001907 9.1798696105 0.0000000000
0.0000000000 0.0000000000 30.0000000000
Mo Te H O
9 17 3 1
Direct
0.113039148 0.223185919 0.202117046
0.111867751 0.557070845 0.203230333
0.111867780 0.888130652 0.203230317
0.451710828 0.236852276 0.200695848
0.451711563 0.548191782 0.200696182
0.442994268 0.888164623 0.203239155
0.776799206 0.223254277 0.202085066
0.763184230 0.548259153 0.200685374
0.776800329 0.886879950 0.202085018
0.224660355 0.110979049 0.142809725
0.230441407 0.119018700 0.261763922
0.224659970 0.447015421 0.142809550
0.230442708 0.444757165 0.261763875
0.222320325 0.777826418 0.143090598
0.222246536 0.777789953 0.263880157
0.552903070 0.110989269 0.142804480
0.555292054 0.119140456 0.261738809
0.555587823 0.444461865 0.136108255
0.552903554 0.775248396 0.142804066
0.555291676 0.769484922 0.261738809
0.888899656 0.111116570 0.142418718
0.888761869 0.111047926 0.261818949
0.889103680 0.447136814 0.142789872
0.880952035 0.444778670 0.261740987
0.889103162 0.775300496 0.142789698
0.880951849 0.769507361 0.261741130
0.555514074 0.444424985 0.226937707
0.616479979 0.419360006 0.327269999
0.530740011 0.509590019 0.325740019
0.541499998 0.431589988 0.311310005
I have been running a system with VASPsol method. The system has hydrogen adsorbed on surface and one molecule of explicit water (3 Ang.) top of it. When i want to relax the system with adding extra electron (NELECT= 165 neutral, My system NELECT = 166), then EDIFFG value does not go down below 0.05~0.06 even after 1000 steps But my criteria is 0.01. I check the grep "RMM" value shows lots of oscillation occurred. I tried IBRION= 1,2 3 with low POTIM but still it doesnt work. So, would you please give the right way to relax the system please.
INCAR
system = MoTe2
PREC = accurate
ISTART = 0
#ICHARG = 2
ENCUT = 400
ISPIN = 2
NSW = 1000
LREAL = Auto
IBRION = 1
ISIF= 2
ISMEAR = 0
LSOL = .TRUE.
SIGMA = 0.05
NELECT = 166.0
EDIFF = 0.1E-05
EDIFFG = -0.01
LWAVE = F
LCHARG = F
ADDGRID = .TRUE.
NPAR = 4
IVDW = 12
ISYM = 2
SYMPREC = 1E-04
#LPLANE = .FALSE.
ALGO = Fast
CONTCAR
[MoTe2]
1.0
10.6000003815 0.0000000000 0.0000000000
-5.3000001907 9.1798696105 0.0000000000
0.0000000000 0.0000000000 30.0000000000
Mo Te H O
9 17 3 1
Direct
0.113039148 0.223185919 0.202117046
0.111867751 0.557070845 0.203230333
0.111867780 0.888130652 0.203230317
0.451710828 0.236852276 0.200695848
0.451711563 0.548191782 0.200696182
0.442994268 0.888164623 0.203239155
0.776799206 0.223254277 0.202085066
0.763184230 0.548259153 0.200685374
0.776800329 0.886879950 0.202085018
0.224660355 0.110979049 0.142809725
0.230441407 0.119018700 0.261763922
0.224659970 0.447015421 0.142809550
0.230442708 0.444757165 0.261763875
0.222320325 0.777826418 0.143090598
0.222246536 0.777789953 0.263880157
0.552903070 0.110989269 0.142804480
0.555292054 0.119140456 0.261738809
0.555587823 0.444461865 0.136108255
0.552903554 0.775248396 0.142804066
0.555291676 0.769484922 0.261738809
0.888899656 0.111116570 0.142418718
0.888761869 0.111047926 0.261818949
0.889103680 0.447136814 0.142789872
0.880952035 0.444778670 0.261740987
0.889103162 0.775300496 0.142789698
0.880951849 0.769507361 0.261741130
0.555514074 0.444424985 0.226937707
0.616479979 0.419360006 0.327269999
0.530740011 0.509590019 0.325740019
0.541499998 0.431589988 0.311310005
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Convergence criteria "EDIFFG" does not fulfill during relax
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP