<div>Maybe, increase nbnd can solve this problem.</div>
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<div class="gmail_quote">2009/9/18 Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>></span><br>
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<div class="im"><br>On Fri, September 18, 2009 06:37, Haowei Peng wrote:<br>>  However, the relax calculation using similar parameters and input file<br>>  goes  well.<br><br></div>Dear Haowei Peng,<br>your input looks ok, apart that you may have missed to set lda_plus_U to<br>
true (or you just wanted to try the calculation without the U)<br>
<div class="im">>        lda_plus_u=.false. Hubbard_U(1)=1.d-8<br><br></div>>       diagonalization (ZHEGV*) failed<br><br>I'm having this error a lot on a specific hardware with a specific version<br>of ifort+acml libraries. On the same hardware, with mkl I can't even<br>
finish the first iteration because of those diagonalization errors.<br><br>I know it's not a great advice, but I would try a different version of the<br>compiler, just to be sure.<br><br>best regards<br><br><br>--<br>
Lorenzo Paulatto<br>SISSA  &  DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www:   <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br><br><br><br>
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