Quoting MMS :
> a) Some sort of check that ensures that k points fall within the
> Wigner-Seitz Cell (first Brillouin Zone).
> b) During the generation of the k point mesh, the sampling seems to not
> extend in all quadrants of the crystal space
it doesn't matter which k-point in the star we tak
Quoting Gulcin Tetiker :
> Thanks Duy. I changed it to 25 but it still gives error.
of course it does: your input produces 17 bands
Paolo
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Quoting Thaneshwor Kaloni :
> I am trying to calculate the electronic structure of silicene with
> soc+electric field
I do not think electric fields (Berry) are implemented in the
noncolinear and spin-orbit case
Paolo
This messa
Quoting Guntram Schmidt :
> FCFLAGS="-qfree=f90 -C -g -qnosmp"
options -C -g and no optimization? You have a big cpu grant.
> Or is the priority the other way round?
it is: libraries are loaded in the order they are listed
> Also I wonder, why BLAS_LIBS is empty
BLAS (and part of LAPACK) are
Quoting Abdulrafiu Raji :
> However, the program stopped abruptly. I write below,
> respectively, the output and the accompanying error messages.
you should verify if this error is still present in a more recent version
of the code, if it is reproducible on other architectures or with other
compi
Quoting Guntram Schmidt :
> DSYGV : 2538-2015
> The number of elements (ARG NO. 11) in a work array must be greater than
> or equal to (2048).
Verify a) if -D__ESSL present in your DFLAGS and FDFLAGS, and b ) if
essl is loaded before lapack. If a).and.b), you may try to replace
-D__ESSL with -D
Quoting Guntram Schmidt :
> Is there a way to get the gibb energy of a monoclinic structure at room
> temperature, anyway?
there is a simple code, PH/fqha.f90, that calculates the vibrational
contribution to the free energy in the quasi-harmonic approximation,
given the phonon DOS. It is far from
Quoting Lorenzo Paulatto :
> It could be a small bug in the BFGS algorithm, or a compiler error or a
> bug in some algebra library...
or another job running in the same directory
P.
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Quoting Ludovic Briquet :
> All tests are running fine except for the scf-ncpp test[...] I was
> not able to
> reproduce that error with version 4.3 or lower (same compilation options -
> same architecture). I therefore strongly suspect a bug in version 4.3.1.
you are right: the code doesn't rec
Quoting HaoPan :
> On each q point I got, the phone frequencies are positive. But after
> the Fourier interpolation process, There exist negative frequencies.
hard to say what is happening. When you re-generate phonon from
the force constant matrix, you should find exactly the same phonon
freque
Quoting "S. Sanchez" :
> My question arises given the fact that the dchi/dr tensor can be obtained as
> the third order derivative of the Energy (in units of Ry or Ha) with respect
> to the atomic displacement (bohr) and two times the electric field (e/bohr).
>
> dchi/dr=d^3E/(dr*de1*de2)
> where
Quoting Haowei Peng :
> I am looking for a tutorial about generating a PAW pseudopotential, any
> comments?
if you find one, please let us know!
Paolo
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Quoting Merlin Meheut :
> Said otherwise, I would be very interested in a pseudopotential
> transferable from Ni metal to compounds where Ni is ionic. I will
> give a try at generating it, but would be very interested in some
> hints on this matter.
good luck. In my opinion, you should put 3s
Quoting Amene Nouri :
> : warning #5117: Bad # preprocessor line
not sure why this message is issued, but it is harmless
> iotk_stream.spp(54): warning #6843: A dummy argument with an explicit
> INTENT(OUT) declaration is not given an explicit value.?? [VAL]
> subroutine
as above
> from?
Quoting Martin Andersson :
> I was trying to find information on how to use the d3.x program
see examples/example14. There isn't much more than this available
Paolo
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Quoting Lily Anh :
??
> ??? calculation ='fpmd'
this is old and has been replaced by 'cp'.
P.
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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
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