<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Hi Paolo,</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Thanks for the reply. I added the following lines in the &ions section:</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div><div> ntcheck=100, ! temperature is checked every ntcheck timesteps</div><div> ntimes=10 ! maximum number of velocity rescaling</div><div><br></div><div>and the calculation crashes " from read_namelists : error #
88</div><div> reading namelist ions"</div><div><br></div><div>How to fix this?</div><div><br></div><div>Lily</div></div> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Paolo Giannozzi <giannozz@democritos.it><br> <b><span style="font-weight: bold;">To:</span></b> Lily Anh <lily_physics@yahoo.com.sg>; PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, 5 December 2011, 23:10<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] vc-md temperature increases<br> </font> <br>On Mon, 2011-12-05 at 17:13 +0800, Lily Anh wrote:<br>> <br>> I am running a 'vc-md' calculation with PW.X in QE v4.1.1. The system<br>> is
bcc-Fe supercell of 16 atoms. The target temperature were set to<br>> 600 K in the input file while the temperature goes up all the way to<br>> more than 1000 K.<br><br>velocity rescaling is present in the variable-cell MD algorithm but <br>it is not actually activated. You will need to initialize variables<br>"ntimes" and "ntcheck", used by subroutine "vcmove" in PW/vcsubs.f90,<br>to the number of thermalization steps to be performed and to the <br>number of steps between thermalizations; or to use the development<br>version (just fixed, maybe)<br><br>P.<br>-- <br>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br><br><br><br><br> </div> </div> </div></body></html>