When I run abinit-8.0.8, I got the following error.

-- !ERROR

src_file: chkpawovlp.F90

src_line: 184

mpi_rank: 0

message: |

Action: 1- decrease cutoff radius of PAW dataset

OR 2- ajust "pawovlp" input variable to allow overlap (risky)[/i][/u]

In the middle of output file (see below), it shows the distance between atom 4 (H)and 6 (C) is 2.08 bohr (about 1.1 angstrom).

Therefor the PAW radius of sphere is too large.

My question is the C and H distance is supposed to be around 1.1 angstrom.

Why in PAW data sets (downloaded from website), the PAW radius of sphere is such large that it causes the overlap?

I thought the PAW data sets I downloaded is supposed to be good to apply for many systems.

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 100 100 240

ecut(hartree)= 30.000 => boxcut(ratio)= 2.04449

chkpawovlp : ERROR -

PAW SPHERES ARE OVERLAPPING !

Distance between atoms 4 and 6 is : 2.08018

PAW radius of the sphere around atom 4 is: 0.89889

PAW radius of the sphere around atom 6 is: 1.50737

This leads to a (voluminal) overlap ratio of 5.82 %

COMPENSATION DENSITIES ARE OVERLAPPING !!!!

Distance between atoms 8 and 9 is : 2.39499

Compensation radius around atom 8 is: 1.30053

Compensation radius around atom 9 is: 1.20231

This leads to a (voluminal) overlap ratio of 0.31 %

THIS IS DANGEROUS !, as PAW formalism assume non-overlapping compensation densities.

DATA TYPE INFORMATION:

REAL: Data type name: REAL(DP)

Kind value: 8

Precision: 15

Smallest nonnegligible quantity relative to 1: 0.22204460E-15

Smallest positive number: 0.22250739-307

Largest representable number: 0.17976931+309

INTEGER: Data type name: INTEGER(default)

Kind value: 4

Bit size: 32

Largest representable number: 2147483647

LOGICAL: Data type name: LOGICAL

Kind value: 4

CHARACTER: Data type name: CHARACTER Kind value: 1

## decrease cutoff radius of PAW dataset [SOLVED]

### Re: decrease cutoff radius of PAW dataset [SOLVED]

Dear Dyu,

You can increase pawovlp to 10-15%, this is often quite fine too, though always be critic with what you obtain at the end if you go with very large overlaps.

Best wishes,

Eric

You can increase pawovlp to 10-15%, this is often quite fine too, though always be critic with what you obtain at the end if you go with very large overlaps.

Best wishes,

Eric