The error you are getting is because of the format of the input file. The atom program is very very sensitive to the format of the input file. Use the ruler and compare the exact spacing etc of the the rc and all other parameters. It will work.
Sanjay.
--- On Mon, 5/19/08, Anastassia Alexandrova <[EMAIL PROTECTED]> wrote:
From: Anastassia Alexandrova <[EMAIL PROTECTED]>
Subject: [SIESTA-L] Pseudopotential issue
To: SIESTA-L@listserv.uam.es
Date: Monday, May 19, 2008, 11:09 AM
Dear Users,
I am trying to use the program atom to generate pseudopotentials for siesta.
However, I cannot generate them for elements like Mo and Ta. Is there a
restriction on the
maximum number of electrons or maximum main quantum number?
Here is an example my input:
pg Mo with 4d states in valence
tm2 2.6
n=Mo c=car
0.0 0.0 0.0 0.0 0.0 0.0
8 3
5 0 1.00 0.00
5 1 0.00 0.00
4 2 5.00 0.00
1.90 1.90 1.90
Here is what "sh ../pg.sh Mo.4d5s5ptm2.inp" spits out:
cp: cannot stat `VPSOUT': No such file or directory
cp: cannot stat `VPSFMT': No such file or directory
==> Output data in directory Mo.4d5s5ptm2
==> Pseudopotential in Mo.4d5s5ptm2.vps and Mo.4d5s5ptm2.psf
But no psf or vps files are generated. The OUT file ends like this:
kinetic energy * 2 = 16715.70921324
potential energy = -16438.34858294
virial correction = 22.23021351
---------------------------------------------
virial sum
= 299.59084381
Mo pseudopotential generation: Troullier-Martins
nl s eigenvalue rc cdrc delta
error in gamfind (aka v0pp) - delta not found
stop parameter =861
Please advise me on what I am doing wrong. Or is it even possible to generate
pseudopotentials for heavier elements?
Sincerely,
Anastassia
---------------------------------------
Anastassia Alexandrova, Ph.D.
Yale University
Department of Chemistry
225 Prospect Street
New Haven, CT 06520-8107
Phone: 203-432-6288
Fax: 203-432-6144
[EMAIL PROTECTED]
http://zarbi.chem.yale.edu/~anastassia/
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