problem reading PBE(?) POTCAR files

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dfcox · #1 Post by **dfcox** » Wed Mar 07, 2007 6:11 pm

Apolgies if this has been addressed before and I missed it.

I have encountered problems reading POTCAR files, particularly PAW-PBE files. For example, I can read the O_s pbe potcar file, but for the O and O_h pbe files I get the message:

"1525-110 The data edit descriptor E is used in a formatted READ statement with a data item of the wrong type or size."

I downloaded and uncompressed the potcar files the same way, and I don't see any obvious problems in the files that don't work - ex., no extra characters.

Any suggestions would be appreciated.

I am running VASP 4.6 on a G5 cluster. I use an openmpi stack that is compiled using IBM's xlf version 9.1. The operating system is Yellow Dog for PPC (64 bit) on Linux kernel 2.6.16-1 (with SMP support).

This all worked fine on a different machine.

Dave

dfcox · #2 Post by **dfcox** » Sun Mar 11, 2007 4:11 pm

Admin -

I found your note on another question regarding errors reading files that said:

"in fact the error is potcar-related: the PPs for some (not all) elements contain a block of kinetic energy density data before the pspotential data block.
These 2 types of pseudopotentials must not be combined. Please make a .save copy of the original potcar of the respective element and delete ihe kinetic energy density block in the potcar you use for your calculation."

I took the kinetic energy density block out of the O potpaw-pbe file and it reads fine and starts to execute. However, I had this difficulty even when potcar file was not combined with another of the format without the KE density block.

Can I generally expect things to run OK even with these missing sections of the files?

Dave

#3 Post by **admin** » Wed Mar 14, 2007 2:42 pm

in general, vasp expects the same type (with/without the kinetic energy density block) type of PP as is read for the first pseudopotential of POTCAR.
however, if the kinetic energy density is the reason for the problem, the error message is
expected: p found: k
so I do not think that the pseudopotential itself really is the problem.

#4 Post by **admin** » Wed Mar 14, 2007 2:49 pm

in general, vasp expects the same type (with/without the kinetic energy density block) type of PP as is read for the first pseudopotential of POTCAR.
however, if the kinetic energy density is the reason for the problem, the error message is
expected: p found: k
so I do not think that this part of the pseudopotential itself really is the problem.