On Friday 26 December 2008 04:48, Jiaye, Li wrote:
> I tried like this: mpirun -np 2 ~/bin/pp.x input.inp output.out
you should have tried like this:
mpirun -np 2 ~/bin/pp.x < input.inp
or
mpirun -np 2 ~/bin/pp.x -in input.inp
Paolo
--
Paolo Giannozzi, Democritos and Udine University
Quoting "Paul M. Grant" :
> Frankly, I don't understand what "crystal" means wrt to reciprocal space
it means "in units of the reciprocal lattice primitive vectors"
Paolo
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Quoting Adam Jacobsson :
> My first thought was that the program wanted the direction from where
> to approach the gamma point as a limit. Is that the case?
yes. If you specify a direction for q, dynmat.x will calculate the
LO-TO splitting; if you specify q=0, it will not calculate it.
Paolo
OK, let's get specific...suppose I want to generate a uniformly distributed
set of k-points for the reciprocal lattice of the primitive cell of an fcc
lattice. The output of an scf run (and common sense matrix algebra) tells
me the reciprocal lattice is defined as
reciprocal axes: (cart. coord.
On Wednesday 24 December 2008 13:54, Zhong-Li Liu wrote:
> So could you find some missettings of the compilation parameters and
> something wrong?
use -D__LINUX_ESSL instead of -D__ESSL . For parallel execution,
add -D__PARA. For the rest, complain with IBM or better with
whoever bought that
.
Penghua
Penghua8503 at 163.com
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-ming-fan
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On Mon, 29 Dec 2008 13:20:24 +0100, penghua wrote:
> But, why twice scf calculations are done in this calculation? What is
> the intention of each calculation?
It is explained quite clearly in the README file in the example07 directory:
the first one is for DOS calculation, the second for
On Mon, 29 Dec 2008, Paul M. Grant wrote:
hi paul,
PG> When specifying a user generated mesh for an nscf run, should tpiba (the
PG> default) or crystal coordinates be designated on the K_POINTS card?
most likely tpiba.
PG> Frankly, I don't understand what "crystal" means wrt to reciprocal
On Tue, 30 Dec 2008, Wang Qinjing wrote:
QW> Dear all:
QW> I noted that if I made calculation by pw.x in paralllel, there were
QW> too many data communications between nodes. That was attributed to
QW> the data communication of wave functions. There is a severe delay to
QW> get information
.w2agz.com <http://www.w2agz.com/>
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On Mon, 29 Dec 2008, xu yuehua wrote:
YX> hi all
YX> i face a problem when calculate the phonon at G of excited state?
what _kind_ of excited state?
what are the inputs that you were using?
as has been mentioned here _many_ times, the more details
you provide, the better chances you have
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On Mon, 29 Dec 2008 02:59:26 +0100, Jiaye, Li wrote:
> I think my input file should be correct, since I made it according to the
> example. But when I submit a job, it always report:
Dear Li Jiaye,
you cannot use "#" as a comment marker in an input file; it works in the
example because it is
Dear li-ming-fan,
In order to calculate phonon dispersion curves you need to calculate real space
Interatomic Force Constants matrix F(R). This can be obtained via the FFT using
the dynamical matricies F(q).
In order to get F(q) set, you should use only nq1,nq2,nq3, but not iq1,iq2,iq3
which
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