Convergence criteria "EDIFFG" does not fulfill during relax

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Convergence criteria "EDIFFG" does not fulfill during relax

Postby mdhossain » Thu May 23, 2019 12:53 am

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
mdhossain
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