[Pw_forum] Cannot obtained all expected eigenvalues

efi dwi indari efidwiindari at gmail.com
Tue Feb 9 05:30:21 CET 2016


Dear all,

Now  I am calculating the electronic structure of Formamidinium Lead
Iodide. In scf calculation, I already have changed the value of 'verbosity'
to 'high' in order to print out all eigenvalues. From the interactive
plotband.x bin command, I apply the value of the shown Emin and Emax onto
the pdos input file below:

&PROJWFC
 outdir='/home/efidwiindari/Downloads/espresso-5.2.0/tempdir/FAPI/',
 prefix='FAPIas',
 ngauss=0,
 Emin=-18.0
 Emax=3.0
 deltaE=0.1
 filpdos='FAPIas.pdos'
/

>From the calculation, I expected to get pdos of 6p from Pb and 5p of I.
Yet, unfortunately I only reach up to Pb 3d and I 2p. Does any one know how
to fix it?

Any help would be really appreciated.

Thank you for your time. Looking forward to hearing from you.

Best Regards,

Efi
Research Assistant at Bandung Institute of Technology, Indonesia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160209/bf2814e1/attachment.html>


More information about the users mailing list