[Pw_forum] filelph
Amit Kumar
amit76.india at gmail.com
Mon Mar 5 13:49:01 CET 2007
Dear Paolo,
Thank you very much for your kind reply.
>>>>> variable 'filelph' is obsolete and no longer used. The documentation
is incorrect. Thank you for noticing this, it will be fixed in the
next version
It implies that we can't see the individual electron-phonon
matrix elements in new version.
I think it's not a good decision.
To be confirmed with my results,
I ran an identical program of electron phonon
calculation using la2F flag in new the version as well as
using the old method (scf nscf without la2F).
Surprisingly, I'm getting different results still using
the identical input parameters for both case. I'm really confused and
that's why I want to find out the exact origin of this mismatch
by debugging the every steps of the calculations.
I want to write every element of the g-matrix (electron-phonon matrix).
I have one more question.
I'm trying to calculate the el-ph coupling for a large system with
30 atoms per unit cell .
So it's calculaing 30 x3 = 90 represntations ( should take 6 months
in a non - parallel single node computer ) before giving lambda
values.
So my question is,
is it possible to run the el-ph part in parallel cluster????
Is it possible to restart the jobs if it get killed in the mid way???
Is it possible to calculate different reprensentations or phonon modes
separetly???
There are Representation # 90 , mode # 90
like this
Atomic displacements:
There are 90 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 1 modes - To be done
Representation 4 1 modes - To be done
Representation 5 1 modes - To be done
Representation 6 1 modes - To be done
........
.......
....... and so on.....
It takes 2 days for a single Representation.
So I'll be highly obliged if you kindly give me some
valuable suggestions to overcome this problem.
Regards,
Amit
>variable 'filelph' is obsolete and no longer used. The documentation
is incorrect. Thank you for noticing this, it will be fixed in the
next version
Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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