AECCAR0 has NaN value during charge calculation

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AECCAR0 has NaN value during charge calculation

Postby mdhossain » Sat May 25, 2019 10:12 pm

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
mdhossain
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