[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
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