Hi, all,<br><br>I am doing MD calculation in QuantumEspresso, and have a question now...<br><br>here are some of the input list<br><b> &ions<br> ion_temperature = 'reduce-T',<br> tempw=10,<br> delta_t = 1,<br>
nraise=10,<br> pot_extrapolation='second-order',<br> wfc_extrapolation='second-order',<br> /<br></b> <br>But I found the rescaling works only when delta_t is a negative number, which is different from what the documentation tells me.<br>
<br>Anyone has the same problem? And does anyone know how to heat the system up use the method "reduce-T"?<br><br>Thank you guys!<br><br>Rui