<HTML><HEAD><META content="text/html; charset=x-user-defined" http-equiv="Content-Type"><style type="text/css"><!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></style></HEAD><BODY>It struck me with your mention of ln(nu)... a lot of my initial nu(i) values are negative. Am I doing something wrong? Would it be ok to just discard these values? <br ><br >-Tuhina<br ><br >>Hi,<br ><br ><br >>start a loop (over nu) in fqha.f90 from 2 instead of<br >>1. nu(1) is zero, so, ln(nu) is not defined.<br ><br >>Bests,<br >>Eyvaz<br >--- Tuhina Kelkar <<A TARGET="_blank" HREF="http://../../servlet/Compose?To=tr.kelkar@ncl.res.in">tr.kelkar@ncl.res.in</A>> wrote:<br ><br >> I checked my .phdos and found that the nu(i) values<br >> are very large. That is why even after commenting<br >> the "wrong grid" line in fqha.f90 and recompiling<br >> (as suggested by Eyvaz) I am getting Ftot as NaN in<br >> the output.<br >> Where am I going wrong in the phonon DOS<br >> calcuations? What can I do to rectify this? Could<br >> you suggest some books and papers that I could refer<br >> to develop a better understanding of phonon DOS and<br >> quasi harmonic approximation?<br >> Regards,<br >> Tuhina<br ><br >---------------------------------------------------------------------------------------------------------------<br >Tuhina Kelkar<br >Junior Research Fellow<br >Physical Chemistry Division,<br >National Chemical Laboratory,<br >Pune - 411 008<br >INDIA<br >Contact: 020-25902298<br >alternative email: tuhina@gmail.com<br >---------------------------------------------------------------------------------------------------------------<br ><br ></BODY></HTML>