STM charge density

Running Abinit Ground state
1

Hi,

I was trying to run this tutorial https://docs.abinit.org/tests/v4/Input/t46.abi regarding stm charge density of Al.

It gives an error for dataset4 saying: chkint_prt: ERROR -
The value of the input variable prtstm is -6, while it must be
larger or equal to 0.
Action: you should change the input variable prtstm.

Another problem I encountered when I worked on the first three dataset and increased nstep 1 to 10 for data set 2 and 3 since with nstep=1 was not enough SCF cycles to converge. It gives an error: chkint_prt: ERROR -
Context: the value of the variable nstep is 10.
The value of the input variable prtstm is 1, while it must be
equal to 0
Action: you should change the input variables prtstm or nstep.

Any help!

P.S. Can I use toldfe instead of tolwfr for GS optimization?

Thanks!

Rajesh

2

Hi Rajesh,

Q1: Are you using the same pseudo as in the test input file?

Q2: in the 2nd and 3rd dataset there is no need for a further convergence of the wavefunction. Abinit simply reads the one converged in the first dataset.

Bogdan

3

Hi Bogdan,

I am using exactly the same pseudo provided in the tutorial folder.

Thanks,

Rajesh