### Again issue with pawovlp

Posted:

**Wed Dec 05, 2018 2:16 pm**Dear ABINIT friends,

The STRING method calculation could proceed into a new TIME STEP. See output of

$tailf pd.txt >

<snip>

....

------------------------------------------------------------

STRING METHOD:

Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.062E-02 Hartree

Moving images of the cell...

================================================================================

STRING METHOD - TIME STEP 3

================================================================================

</snip>

However, there was a very unexpected error message:

$tail -n30 pd.log >

<snip>

...

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 250

ecut(hartree)= 40.000 => boxcut(ratio)= 2.04053

--- !ERROR

src_file: chkpawovlp.F90

src_line: 177

mpi_rank: 0

message: |

PAW COMPENSATION DENSITIES ARE OVERLAPPING !!!!

There are 12 pairs of overlapping atoms.

The maximum overlap percentage is obtained for the atoms 19 and 21.

| Distance between atoms 19 and 21 is : 3.32856

| PAW radius of the sphere around atom 19 is: 2.51232

| PAW radius of the sphere around atom 21 is: 1.41465

| This leads to a (voluminal) overlap ratio of 4.94 %

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

...

--- !ERROR

src_file: chkpawovlp.F90

src_line: 189

mpi_rank: 0

message: |

Action: 1- decrease cutoff radius of PAW dataset

OR 2- ajust "pawovlp" input variable to allow overlap (risky)

...

</snip>

According to the following input parameter, the error should __not__ occur:

$ grep pawovlp pd.in

pawovlp 6

A maximum of 6% overlap should be allowed.

Where can I do a bug report?

The STRING method calculation could proceed into a new TIME STEP. See output of

$tailf pd.txt >

<snip>

....

------------------------------------------------------------

STRING METHOD:

Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.062E-02 Hartree

Moving images of the cell...

================================================================================

STRING METHOD - TIME STEP 3

================================================================================

</snip>

However, there was a very unexpected error message:

$tail -n30 pd.log >

<snip>

...

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 250

ecut(hartree)= 40.000 => boxcut(ratio)= 2.04053

--- !ERROR

src_file: chkpawovlp.F90

src_line: 177

mpi_rank: 0

message: |

PAW COMPENSATION DENSITIES ARE OVERLAPPING !!!!

There are 12 pairs of overlapping atoms.

The maximum overlap percentage is obtained for the atoms 19 and 21.

| Distance between atoms 19 and 21 is : 3.32856

| PAW radius of the sphere around atom 19 is: 2.51232

| PAW radius of the sphere around atom 21 is: 1.41465

| This leads to a (voluminal) overlap ratio of 4.94 %

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

...

--- !ERROR

src_file: chkpawovlp.F90

src_line: 189

mpi_rank: 0

message: |

Action: 1- decrease cutoff radius of PAW dataset

OR 2- ajust "pawovlp" input variable to allow overlap (risky)

...

</snip>

According to the following input parameter, the error should __not__ occur:

$ grep pawovlp pd.in

pawovlp 6

A maximum of 6% overlap should be allowed.

Where can I do a bug report?