problem with ONCV PS for H

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Joined: Fri Oct 14, 2016 1:17 pm

problem with ONCV PS for H

Post by Artem » Fri Oct 14, 2016 1:39 pm

Dear Abinit Users!

I have faced with a problem using tabulated atomic ONCVPSP data for Hydrogen from current Pseudo Dojo.
Simple optimization run aborts with a message:

--- !ERROR
src_file: psp8in.F90
src_line: 423
mpi_rank: 0
message: |
Bad integer for item 1 in list input

And following service information from the run is listed below:

- pspini: atom type 1 psp file is H.psp8
- pspatm: opening atomic psp file H.psp8
- H ONCVPSP r_core= 1.01 0.71
- 1.00000 1.00000 150120 znucl, zion, pspdat
8 11 1 1 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 0
extension_switch 1
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
MPI-IO support is OFF

Notably, a run on a model with omitted H-atoms (and thus, avoiding H.psp8) goes smooth.
What could be wrong with psp8-file for H? And how to fix it?


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Joined: Sun Aug 16, 2009 5:40 pm

Re: problem with ONCV PS for H

Post by gmatteo » Sat Oct 22, 2016 10:19 am

I imagine you are using abinit7.
In this case, you have to set the value of extension_switch to 0.
Just open the file in an editor and change the line with extension_switch.

From the web-site:

Version Compatibility
The PDv0.2 table is directly compatible with ABINIT version 7.10.5.
For previous ABINIT versions, one needs to change the extension_switch in line 6 of the pseudo potential file from 1 to 0. The tar file contains a script to do this for all pseudo potential files.

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