AECCAR0 has NaN value during charge calculation
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 5
- Joined: Tue Mar 21, 2017 9:06 am
AECCAR0 has NaN value during charge calculation
Hi Admin,
I am trying to calculate core charge on each atom according to your method. But when i run the calculation after relax the structure then AECCAR0 shows NaN value which produces CHGCAR_sum with NaN as well. Could you please look at the following files and help to get rid of this error. BTW, I contacted Prof. Graeme and he has no idea why this is happening and he suggested to ask VASP personal.Thanks.
INCAR
system = MoTe2
PREC = accurate
ISTART = 0
ICHARG = 2
ENCUT = 400
ISPIN = 2
NSW = 1
LREAL = Auto
IBRION = -1
ISIF= 2
ISMEAR = 0
SIGMA = 0.05
EDIFF = 0.1E-05
EDIFFG = -0.01
LAECHG = .TRUE.
LWAVE = F
LCHARG = .TRUE.
ADDGRID = .TRUE.
NPAR = 4
IVDW = 12
ISYM = 2
SYMPREC = 1E-04
#LPLANE = .FALSE.
ALGO = Fast
~
KPOINTS
Automatic Generation
0
Monkhorst
8 8 1
0 0 0
AECCAR0
MoTe2
1.00000000000000
10.600000 0.000000 0.000000
-5.300000 9.179870 0.000000
0.000000 0.000000 30.000000
Mo Te
9 17
Direct
0.116190 0.224761 0.202568
0.111026 0.555377 0.203810
0.111026 0.888982 0.203810
0.451154 0.235649 0.201432
0.451155 0.548838 0.201432
0.444636 0.888985 0.203806
0.775220 0.224767 0.202570
0.764351 0.548843 0.201432
0.775221 0.883788 0.202570
0.225891 0.111194 0.143109
0.231138 0.119755 0.262734
0.225890 0.448031 0.143109
0.231139 0.444717 0.262733
0.222255 0.777794 0.144212
0.222235 0.777784 0.264116
0.552010 0.111210 0.143107
0.555250 0.119743 0.262729
0.555565 0.444450 0.138719
0.552010 0.774135 0.143106
0.555250 0.768840 0.262729
0.888877 0.111105 0.143606
0.888827 0.111080 0.261646
0.888842 0.448037 0.143111
0.880224 0.444714 0.262730
0.888841 0.774138 0.143111
0.880224 0.768844 0.262730
140 140 392
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
I am trying to calculate core charge on each atom according to your method. But when i run the calculation after relax the structure then AECCAR0 shows NaN value which produces CHGCAR_sum with NaN as well. Could you please look at the following files and help to get rid of this error. BTW, I contacted Prof. Graeme and he has no idea why this is happening and he suggested to ask VASP personal.Thanks.
INCAR
system = MoTe2
PREC = accurate
ISTART = 0
ICHARG = 2
ENCUT = 400
ISPIN = 2
NSW = 1
LREAL = Auto
IBRION = -1
ISIF= 2
ISMEAR = 0
SIGMA = 0.05
EDIFF = 0.1E-05
EDIFFG = -0.01
LAECHG = .TRUE.
LWAVE = F
LCHARG = .TRUE.
ADDGRID = .TRUE.
NPAR = 4
IVDW = 12
ISYM = 2
SYMPREC = 1E-04
#LPLANE = .FALSE.
ALGO = Fast
~
KPOINTS
Automatic Generation
0
Monkhorst
8 8 1
0 0 0
AECCAR0
MoTe2
1.00000000000000
10.600000 0.000000 0.000000
-5.300000 9.179870 0.000000
0.000000 0.000000 30.000000
Mo Te
9 17
Direct
0.116190 0.224761 0.202568
0.111026 0.555377 0.203810
0.111026 0.888982 0.203810
0.451154 0.235649 0.201432
0.451155 0.548838 0.201432
0.444636 0.888985 0.203806
0.775220 0.224767 0.202570
0.764351 0.548843 0.201432
0.775221 0.883788 0.202570
0.225891 0.111194 0.143109
0.231138 0.119755 0.262734
0.225890 0.448031 0.143109
0.231139 0.444717 0.262733
0.222255 0.777794 0.144212
0.222235 0.777784 0.264116
0.552010 0.111210 0.143107
0.555250 0.119743 0.262729
0.555565 0.444450 0.138719
0.552010 0.774135 0.143106
0.555250 0.768840 0.262729
0.888877 0.111105 0.143606
0.888827 0.111080 0.261646
0.888842 0.448037 0.143111
0.880224 0.444714 0.262730
0.888841 0.774138 0.143111
0.880224 0.768844 0.262730
140 140 392
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
NaN NaN NaN NaN NaN
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: AECCAR0 has NaN value during charge calculation
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