<div dir="auto">I have a quick look to your both files.<div dir="auto">It seems you have tunned many many parameters simultaneously. For instant, Keep default value of <span style="font-family:sans-serif"> electron threshold as you have taken small it is around 1d-15 which is generally not required this much of accuracy. </span></div><div dir="auto"><font face="sans-serif">Also keep default value of cell factor. </font></div><div dir="auto"><font face="sans-serif">At one time, change only one parameters others keeping default. </font></div><div dir="auto"><font face="sans-serif">I would suggest you make a simple pw. In file for your system and run it. You can play with your input and learn alot about the running of job before production run. </font></div><div dir="auto"><font face="sans-serif">To not make this thread lengthy you can ask me on my mail. </font></div><div dir="auto"><font face="sans-serif">Happy computing. </font></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Apr 5, 2017 6:18 PM, "Himani Mishra" <<a href="mailto:rse2016002@iiita.ac.in">rse2016002@iiita.ac.in</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear sir,<br></div><div>I am running the calculation through yambo-py. Here is my input file and log file.<br><br></div><div>Regards,<br></div><div>Himani Mishra<br></div><div><br></div></div><div class="elided-text"><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 5, 2017 at 4:57 PM, Bramha Pandey <span dir="ltr"><<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div>Dear Himani, without seeing input and output file,  it is hard to say anything. Mean while you can increase the nstep(see control flag for nstep)  of the relaxtion which is default 100 in qe run. <br><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_7731229725496070406h5">On Apr 5, 2017 4:34 PM, "Himani Mishra" <<a href="mailto:rse2016002@iiita.ac.in" target="_blank">rse2016002@iiita.ac.in</a>> wrote:<br type="attribution"></div></div><blockquote class="m_7731229725496070406m_3150396560856382235quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_7731229725496070406h5"><div dir="ltr"><div><div><div><div><div>Dear sir,<br><br></div>I am doing vc-relax for a vacancy induced monolayer Mos2 structure but the relaxation is not converging giving error after 100 self consistent runs. <br></div>I have tried to vary the values of forc_conv_thr and etot_conv_thr but it is not making any difference. Can you tell me where is the problem?<br><br></div>Regards,<br></div>Himani Mishra<br></div>IIIT Allahabad<br></div>
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