UT theoretical chemistry code forum

Dear Prof.,
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. 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

Yes, I have seen problems with AECCAR0 files but I don't know why it happens. This is a question for the vasp guys.

Hi Prof.,
I have solve the problem by simply increasing the ENCUT value in INCAR. But when i used the method to get spin density, the ACF.dat file shows there is no charge. Could you help me to get the spin density please. Here is my CHGCAR and CHGCAR_sum file. Thanks for your attention.

I can't; I don't know what is going wrong. This is a problem internal to the vasp code and it needs to be sorted out by the vasp developers.