[Pw_forum] matdyn.x when dos=.true.

Elio Physics elio-physics at live.com
Mon Mar 17 16:35:29 CET 2014


Dear all, 
My goal is to calculate the electron phonon coupling (lambda) for a system. In the guide it says that using lambda.x  with dos=.true. will produce phonon DOS and output the value of lambda. However when I apply matdyn.x with dos=.true. and la2F=.true.,the calculations start but then the code stops with the error (without outputting the value of lambda!)
"Max |d(i,j)-d*(j,i)|/|d(i,j)|: ********%     Max |d(i,j)-d*(j,i)| =  0.004615     Max |d(i,j)-d*(j,i)|/|d(i,j)|: ********%     Max |d(i,j)-d*(j,i)| =  0.004615     Max |d(i,j)-d*(j,i)|/|d(i,j)|: ********%rank 0 in job 1  veredas44_36139   caused collective abort of all ranks  exit status of rank 0: killed by signal 9"
Is that error related to the input of the matdyn file or is it due to something else?
I use espresso 5.0.1 and the input of the matdyn file is:
&input  asr='simple',  dos=.true.,  la2F=.true.,  amass(1)=12.0107,  flfrc='elphag2ga.fc',  flfrq='elphag2ga.freq',  fldos='elphag2ga.phdos',  nk1=120 nk2=120 nk3=1,  ndos=100  /
Thanks in advance 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140317/6cad3cc6/attachment.html>


More information about the users mailing list