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On 07/20/2010 11:24 AM, Gabriele Sclauzero wrote:
<blockquote cite="mid:4C456B41.7090808@sissa.it" type="cite">
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Dear Jia Chen,<br>
<br>
do you really need to use this specific pseudopotential? It looks
like it was built for specific purposes (XPS calculations) and has some
non-standard features (in my opinion at least). Specifically, it has
more wavefunctions than beta projectors and moreover the 3d channel is
treated as local (I don't if and how this may affect transferability). <br>
However the 3D wavefunction is present and has occupation greater than
zero (contrary to the 4D wfc), so I can't see the reason why the code
should give such result. </blockquote>
<br>
Actually I realized that the subroutine checks if the occupation is
greater OR equal to zero, so that in your case the 4D wavefunction is
actually selected, because it is listed after the 3D.<br>
<br>
You can solve this problem by changing the following line (in
offset_atom_wfc.f90)<br>
IF ( upf(nt)%lchi(n) == Hubbard_l(nt) ) offset(na) = counter<br>
into<br>
IF ( upf(nt)%oc(n) > 0.D0 .AND. upf(nt)%lchi(n) == Hubbard_l(nt)
) offset(na) = counter<br>
<br>
I don't know if this fix does fit the general logic of DFT+U and
deserves to be included permanently in the code: maybe it does, since
in most cases one puts the +U correction to (partly) occupied
electronic manifolds. At least so far I haven't seen anyone applying it
to empty shells... does anyone have a clue/hint about that?<br>
<br>
GS<br>
<br>
<br>
<blockquote cite="mid:4C456B41.7090808@sissa.it" type="cite">I will
have a look at it, but in the meanwhile
I suggest you to try also one of the other PBE PPs for Co which are
present on the QE website.<br>
<br>
<br>
GS<br>
<br>
On 07/19/2010 11:13 PM, jia chen wrote:
<blockquote
cite="mid:AANLkTinC9nvzZGFXOalfoIIne-b_2V0boZWsAJ5ktepb@mail.gmail.com"
type="cite">Dear Gabriele Sclauzero,
<div><br>
</div>
<div>Thank you so much for your help. I did an atomic calculation
according to your suggestion using that pseudo-potential. Sadly, the
occupation number is not correct.</div>
<div>first step </div>
<div>atom 1 Tr[ns(na)]= 7.0000000 </div>
<div>and after optimization</div>
<div>atom 1 Tr[ns(na)]= 0.0748899</div>
<div><br>
</div>
<div>The pseudo-potential I got from website of QE named <span
class="Apple-style-span"
style="font-family: Verdana,Arial,Helvetica,sans-serif; font-size: 12px; color: rgb(92, 106, 92); line-height: 15px;"><a
moz-do-not-send="true"
href="http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF"
class="aranciolink"
style="color: rgb(255, 153, 0); font-size: 12px; line-height: 15px; font-weight: bold; text-decoration: underline; font-family: Verdana,Arial,Helvetica,sans-serif;">Co.pbe-sp-mt_gipaw.UPF</a></span></div>
<div><span class="Apple-style-span"
style="font-family: Verdana,Arial,Helvetica,sans-serif; font-size: 12px; color: rgb(92, 106, 92); line-height: 15px;"></span>and
header
of this pseudo-potential is copied below</div>
<span class="Apple-style-span"
style="font-family: 'Times New Roman'; font-size: medium;">
<pre style="word-wrap: break-word; white-space: pre-wrap;"><PP_HEADER>
0 Version Number
Co Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
17.00000000000 Z valence
-287.58146877626 Total energy
0.000 0.000 Suggested cutoff for wfc and rho
2 Max angular momentum component
1193 Number of points in mesh
6 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
4S 0 0.00
3P 1 6.00
4P 1 0.00
3D 2 7.00
4D 2 0.00
</PP_HEADER>
</pre>
</span>
<div>According to your post, I don't think it can be any problem,
but
atomic calculation I did is not correct. Can you give me further help
about what can go wrong? I looked inside offset_atom_wfc.f90, but I
have no idea how to check if pw picks right atomic wavefunction.... Can
you give me some hints about that? Thank you so much!</div>
<div><br>
</div>
<div>Bests</div>
<div>-- <br>
Jia Chen<br>
<br>
Dept of Chemistry<br>
Princeton University<br>
Princeton, NJ 08544<br>
</div>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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