Are the energy levels in dos relative to the Fermi level also different?
Can you set the Fermi levels of both cases to zero and check that the dos
don't match?
What do you refer by dft d3, is it the van der Waals correction?
Best,
Aurab
On Thu 26 Jul, 2018, 10:59 Priya Shrivastava,
Parallelism chapter of QE user guide for detailed instructions.
Many regards,
Aurab
On 16 November 2010 05:58, Suman Dhayal wrote:
> hi,
>
> I configured and compiled the code but when I run example01, it runs for Si
> but not for Al. It gives me a segmentation fault error and then says exit
,
Aurab
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Aurab D. Chakrabarty
Room 2.22
The Lloyd Institute
School of Physics
Trinity College Dublin
Dublin 2
Ireland
Telephone: +353-1-896-8453
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Dear Apsi,
Thank you for the reply. I checked my pseudopotential files and yes you are
right! The core radii cutoff has been read zero! Is it just a bug in the
ld1.x code or there is particular reason behind. I can't think of any.
Thanks a ton,
Aurab
On 30 September 2010 14:58, Ari P Seit
7;
isolve = 0
iverbosity = 1
file_reconstruction(1) = 'Zn.pbe-gipaw.recon'
file_reconstruction(2) = 'O.pbe-gipaw.recon'
q_gipaw = 0.01
/
Regards,
Aurab D. Chakrabarty
Trinity College Dublin
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