[CPMD-list] Vanderbilt PPs

[Axel Kohlmeyer]

On Wed, 11 Sep 2002 13:53:37 -0400 (EDT)  Natasa Mateljevic wrote:

> Hi,
> I am trying to get CPMD to run using Vanderbilt PPs, and I cant get it to 
> work no matter what I do.
> Here is the error I keep getting:
> PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of 
> record.
>  File name = /home/natasa/temp/uspp-734/Pot/006-C-gpbe--bm.uspp    
> unformatted, sequential access   record = 7

natasa,

you either have to compile your cpmd binary with -Mbyteswapio (because you
are reading big-endian pseudopotential files on a little-endian
platform) or get/generate little endian pseudopentential files.

i think, this has been discussed several times before. please check the
mailing list archives if you need a more detailed description.

cheers,
	axel.

>  In source file ./readvan.f, at line number 417
> I tryed formatting the file by uning the directions in README in the Utils 
> directory of PPs but that didnt work either, so I am not sure what to do 
> about this.
> Thanks for any advice,
> Natasa
> 
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> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.