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Hi,<br>
<br>
You can download atompaw from
<a class="moz-txt-link-freetext" href="http://www.wfu.edu/~natalie/papers/pwpaw/man.html">http://www.wfu.edu/~natalie/papers/pwpaw/man.html</a><br>
<br>
It can generate paw files for QE and has a dataset that works for Ti
in its library.<br>
<br>
Cheers,<br>
Martin Andersson<br>
University of Copenhagen<br>
<br>
On 4/19/2011 2:30 AM, Arles V. Gil Rebaza wrote:
<blockquote
cite="mid:BANLkTikOeDb0CNza3CZajOtEc6Rpmr4q+g@mail.gmail.com"
type="cite">Hi QE user, i'm using QE 4.3 and i was trying to make
a PP PAW to Ti, but a have the next error message in the output
file<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from new_paw_hamiltonian : error # 1<br>
negative rho<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
<br>
This is my input file Ti.in . What's my mistake??<br>
<br>
&input<br>
title='Ti'<br>
zed=22,<br>
config='[Ar] 4s2 3d2 4p0'<br>
iswitch=3,<br>
dft='PBE'<br>
nld=3,<br>
eminld=-10,<br>
emaxld=10<br>
deld=0.01d0,<br>
rlderiv=2.3,<br>
/<br>
&inputp<br>
pseudotype=3,<br>
nlcc=.true.,<br>
new_core_ps = .true.<br>
rcore=1.2000<br>
lloc=-2,<br>
rcloc=2.2000<br>
file_pseudopw='Ti.pbe-paw_kj.UPF'<br>
zval=4<br>
lpaw=.true.<br>
lnc2paw=.false.<br>
which_augfun ='BESSEL'<br>
rmatch_augfun= 2.3000<br>
author='"Arles V." <<a moz-do-not-send="true"
href="mailto:arlesv@fisica.unlp.edu.ar">arlesv@fisica.unlp.edu.ar</a>>'<br>
tm = .true.<br>
!nX n l occ nrg rmin rcut<br>
/<br>
6<br>
3D 3 2 2.00 0.00 1.50 2.2000<br>
3D 3 2 0.00 -0.40 1.50 2.2000<br>
4S 1 0 2.00 0.00 1.50 2.2000<br>
4S 1 0 0.00 0.30 1.50 2.2000<br>
4P 2 1 0.00 0.00 1.50 2.2000<br>
4P 2 1 0.00 0.70 1.50 2.2000<br>
<br>
<br>
Thank for advance.<br>
<br>
PhD stdn. Arles V. Gil Rebaza<br>
Instituto de Física de La Plata<br>
Argentina<br>
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