a few hints Sir,
** **
Regards
** **
Suddhasattwa
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On 18.05.2012 18:52, Hena Das wrote:
The current format of .machines file I am using is the following :
4:compute-3-2
4:compute-3-2
Peter Blaha wrote:
is not supported since it applies to a mpi-parallelization, but you can only
do k-parallelization.
I use to take a .machines file similar to
RKmax is defined in case.in1(c), not case.inc. I don't know whar you want to
look up in case.inc
after an scf-cycle
And yes, when unit cells become large, the number of PW could grow beyond what
you have defined
during installation as NMATMAX (check SRC_lapw1/param.inc) and then the
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On 21.05.2012 16:55, Ghosh SUDDHASATTWA wrote:
The struct file has been volume optimized and the relaxed lattice parameters
are shown...
On 21.05.2012 17:23, Peter Blaha wrote:
PS: I doubt that for these unrelaxed positions the volume relaxation
is any good.
On 21.05.2012 17:41, Ghosh
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