Dear Prof. Blaha,
Using "min -NI" I managed to continue the sequence of scf cycles from
the point where it was stopped.
Thank you very much.
Peter Blaha wrote:
> I doubt your analysis. min does not even know if you run mpi
> parallel or not.
>
> min NEVER runsx dstart,
> but eventually
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--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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Thank you Gerhard,
My idea was to calculate enthalpy of formation of a typical Laves phase AB2
And for all the individual components
I used
Run_lapw -cc 0.0001 -ec 0.0001 -so -i 90 -p
I thought it might work for AB2 as well. But I did not get a smooth
variation of the volume with energy.
I als
ien
>
>
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tried to download *.ps file this message appears
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same accuracy of charge and energy convergence.
SUDDHASATTWA GHOSH
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init_lapw will determine the symmetry by itself and will find out that you do
not have inversion symmetry.
No need to worry.
Am 27.10.2010 09:12, schrieb Bin Shao:
> Dear all,
>
> I intend to initialize a complex calculation by using init_lapw, but I have
> no idea how to make it for the informa
Check which criterion was not met charge, energy, or both.
Before trying to sharpen the convergency criteria, check if the number of
k-points and plane waves are sufficient
to meet that criteria.
This is for magnetic systems more critical than for non-magnetic ones.
In systems with more than one
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Do you realy need the charge convergency ?cc 0.0001 for the volume
optimization ?
What for ?
For a rough estimate ?ec 0.0001 may be fine, you can sharpen the convergency
criteria afterwards.
Then try for example ?cc 0.001 ?ec 0.1 and increase the k-points (copy the
clm files don't use cha
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calculation. I had problem with mbj in parallel mode, you already reported,
with
my case and I hope this fixes it up.
best regards,
mohammad
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