UPF Pseudopotential
Posted: Wed Jul 06, 2011 4:42 am
Does ABINIT support UPF pseudopotentials? Based on another forum post I found, it appears that it does. And when I run ABINIT (6.8.1) with a UPF pseudopotential it does not complain. However I'm seeing a strange bug. When I run a calculation on Zn with ecut=20, I get the following error in the output:
When I use ecut=40, the calculation appears to run fine, except I still get this in the output:
Is the last line supposed to be blank after the 2? I can't seem to find an obvious trend for why this error shows up with some values of ecut and not others. There is some evidence that the error is less likely to appear for high values of ecut.
Code: Select all
- pspatm: opening atomic psp file Zn_HSCV_PBE-1.0.upf
Reading pseudopotential file in UPF format...
...done
upf2abinit: XC string from pseudopotential is :
> XXX CCC XXX CCC <
pspatm: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 11.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
pspatm: epsatm= 63.12654446
--- l ekb(1:nproj) -->
1 -0.022489
forrtl: severe (27): too many records in I/O statement, unit -5, file Internal Formatted Write
Image PC Routine Line Source
libirc.so 00002B1931D0E396 Unknown Unknown Unknown
libirc.so 00002B1931D0D328 Unknown Unknown Unknown
libifcoremt.so.5 00002B193169C736 Unknown Unknown Unknown
libifcoremt.so.5 00002B19316236A4 Unknown Unknown Unknown
libifcoremt.so.5 00002B1931622F06 Unknown Unknown Unknown
libifcoremt.so.5 00002B193166C17C Unknown Unknown Unknown
abinit-serial 0000000000F7DFCE Unknown Unknown Unknown
abinit-serial 0000000000F69E78 Unknown Unknown Unknown
abinit-serial 0000000000510885 Unknown Unknown Unknown
abinit-serial 0000000000468517 Unknown Unknown Unknown
abinit-serial 000000000045C8B2 Unknown Unknown Unknown
abinit-serial 0000000000453AFA Unknown Unknown Unknown
abinit-serial 0000000000452B92 Unknown Unknown Unknown
libc.so.6 0000003904C1C3FB Unknown Unknown Unknown
abinit-serial 0000000000452ADA Unknown Unknown UnknownWhen I use ecut=40, the calculation appears to run fine, except I still get this in the output:
Code: Select all
pspatm: epsatm= 63.12654446
--- l ekb(1:nproj) -->
1 -0.022489
2Is the last line supposed to be blank after the 2? I can't seem to find an obvious trend for why this error shows up with some values of ecut and not others. There is some evidence that the error is less likely to appear for high values of ecut.