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When answering to a daily sigest, please do not quote the entire 25
pages of text, just trim down what is necessary<br>
On 17/09/17 14:25, Phanikumar Pentyala wrote:<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Thankyou Lorenzo Paulatto for your comments<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">Here I am giving more clarifications and doubts<br>
<br>
commnet2: In spin polarized calculation it was asking
starting_magnitization value. So can please tell me how to
choose that value for CeO2 ?? <br>
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It is a starting magnetization, the value does not matter. However,
if you start from something closer to the final value, it will
converge faster. Please check the manual:<br>
<a class="moz-txt-link-rfc2396E" href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872478560"><http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872478560></a><br>
<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">comment1: System was CeO2(111) face plane<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">comment3: Yes. I saw so many posts saying about
NORM conserving psudo potential. So either I will change PPs
or increase ecutwfc<br>
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You must test convergence, independently from the kind of pseudos
you use.<br>
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<div class="gmail_default" style="font-family:times new
roman,serif">comment4: I will do search regarding this<br>
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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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