Dear Sir,I am trying to calculate DOS, pDOS and phonon densities etc of PbTiO3
-(tetragonal structure)SCF, NSCF and BANDS calculations worked out nicely with
tetrahedra,but while doing ph.x calculation i am getting the following error
the coordinates and the lattice vectors are given in unit of alat so you
need
to add 1.08277316 x 1,2,3,4
where did you get 1.08 from?
In any case you need to run an scf calculation first.
stefano
On 05/09/2015 01:39, Jaret Qi wrote:
Hello all,
I'm calculating the polarization of 5 cells of P
Hello all,I'm calculating the polarization of 5 cells of PbTiO3, I have set up
the one unit cell correctly and got all of the properties in a good agreement
as in literature. But when I tried to calculate the polarization of the 5
cells, I got this error when I run the nscf:error: too many bands
Dear all,
I'm using quantum espresso to plot the potential for hematite (Fe2O3) surface.
I tried the 5.1, 5.1.1 and 5.2.0 version of qe. Only the 5.2.0 version can
produce the final .xsf (as the fileout) result for me to plot the output file
of potential (as filepp(1)). I used exactly the same
