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On 16/09/17 06:53, Phanikumar Pentyala wrote:<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Hi QE community,<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">I am working on improving properties of doped
metal oxides. Currently doing relaxation calculations for
CeO2. I am facing a problem when relaxation calculation
with HUBBARD parameter for 'Ce' (took from literature <b>U=5eV</b>),
calculation stopped <b>without any ERROR or CRASH message</b>.
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Dear Phanikumar,<br>
there is always some error message, either from pw.x, from mpi or
from the operating system. Maybe you did not see, if you are running
in a computing cluster, ask the administrator for help on how to
find out what's going on.<br>
<br>
A few more comments about your input:<br>
1. you have disabled symmetry, is there any specific reason to do
so? You system seems to be a unit cel with all the atoms moved
around a bit, does the unit cell work?<br>
2. you are not using spin polarization, I'm not sure it makes sense
to do lda+U in this case<br>
3. your cutoff of 40Ry is likely 3 or 4 times too small for FHI
norm-conserving pseudopotential of Oxygen and Cerium<br>
4. the values of U from literature are to be taken with care,
because they are system dependent and pseudo-potential dependent.<br>
<br>
kind regards<br>
<br>
<br>
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<div class="gmail_default" style="font-family:times new
roman,serif"> But when I am trying without HUBBARD
parameter of 'Ce', calculation achieving convergence.
Another interesting thing I observed from previous posts,
When I tried with <b>U=1eV</b> (low values of HUBBARD),
calculation achieving convergence. Can you please say what
will be the reason for this behaviour? and Is there
anywhere I am using wrong parameters in the input file?
(Here I am attaching my input file for the reference)<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Thanks in advance<br>
<br>
<br>
<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Regards<br>
<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Phanikumar<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Research Scholar<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">IIT Kharagpur, Kharagpur<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">West Bengal, India. </div>
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<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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