[Wien] rutile DOS

[Liberti, Emanuela]

Dear Xavier,
Thanks a lot for your help.
I have changed the Emin value in case.int and run Tetra again and it worked.

With kind regards

Emanuela

From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent: 11 February 2010 17:57
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] rutile DOS

One more comment.You do not need to rerun lapw1 (and particularly you should not change Emax to better see semi-core or core levels).
You just need to rerun TETRA after changing Emin in the input file of TETRA (case.int).

Hope that this explanation will help you to better figure out how DOS calculations are realized.

Regards

Xavier

Liberti, Emanuela a écrit :
Dear Wien2k users and developers,
I  am running Wien2k_08 using a Windows XP terminal and connecting to a Linux server using Putty and Cygwin.
I am calculating the DOS of TiO2 rutile using the w2web interface.
The calculated DOS is provided in the energy range -10 - 15 eV, whereas the lowest valence bands ( -17 eV) are not displayed. I increased the energy range in case.in1 (as suggested in the FAQ's), rerun the SCF and tetra via interface and nothing changed.
Can you please help me?
With kind regards,
Emanuela Liberti






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