Dear all,<br /><br />I currently hope to use the annealing function in CP2K to reduce the system temperature. But I had no experience using this function before, so I wrote the input file in the attachment with reference to the keywords in the manual. However, after only one step of calculation, the following error was reported in the output file: Error in diagonalisation. I have the following questions and need your valuable help:<br /><br />1. Does the OT algorithm not support the Annealing function? If this is the case, I also tried to use diagonalization for calculation but the calculation did not converge. Is there any solution?<br />2. I unset the thermostat and changed the ensemble to NPE_F according to the manual. I want the temperature to decrease while the unit cell remains unchanged. Is this setting correct? Furthermore, is a scaling factor of 0.995 sufficient for general systems?<br /><br />Thank you for your help.<br /><br />Regrads,<br />Yibo<br />
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/bfee4cd7-0f0f-435e-b81a-4d91498616a8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/bfee4cd7-0f0f-435e-b81a-4d91498616a8n%40googlegroups.com</a>.<br />