You should use wf_collect= true for scf calculations. make sure you have
g-vectors saved in your output. Follow this tutorial,
http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties
HTH,
Manu
On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar
wrote:
dear all
can any one help me to know how to get data.save for yambo code using qe-6.3
i want to calculat scf and nscf using qe-6.3, to get the data base
""prefix.save "" for yambo calculation but
i have got only the wavefunction without the k points (eigenvalues)
i used the following
hi all,
i am calculating dipole moment of water by pw.x.
i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in
out put and relation them wit dipole. can i help me ?
input :
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds =
other issue is that celldm(3) is the ratio between c axis length and
celldm(1), thus you should consider values for celldm(3) between
10./celldm(1) and 16/celldm(1).
On 17/11/18 04:08, Yun Wang wrote:
Dear Edmund,
The (1x1x1) k-point mesh is not good enough to get the reliable data
Dear Prof. Mazari and colleagues,
thank you again for your input. I have now run the calcs for a series of
smearings (degauss=0.2, 0.1, 0.01, 0.001) and alpha_mix(1...4) from 0.7
down to 0.0001) but there does not seem to be a trend emerging. If you take
a look at the attached plot it seems that
