Dear Prof. Giannozzi
Thank you very much for the answer, I thought QE and W90 shared the mailing
list, I will try in W90's, thanks again,
--
?
Julen Iba?ez Azpiroz
Materia Kondentsatuaren Fisika Saila
Zientzia eta Teknologia Fakultatea
Euskal Herriko
Dear Wannier90 users,
In output file 'seedname_hr.dat' the program W90 stores the Hamiltonian
matrix elements in WF basis, in a format that is nicely explained in the W90
Users Guide. However, I could not find the units in which the matrix
elements are stored. The dimension, if I am not very wrong
Hi Padmaja,
I think that in general it cannot be said that a PP is good or bad looking
just at the value you mention of AE-PS. Maybe you can try testing your PP in
some system in which you know the answer, for instance calculate the band
structure of bulk Cr and compare with known results. I see t
Thanks to you for the code that helps us so much!
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Hi all,
In the users guide of W90 code, in page 45 section 5.2 seedname.mmn, it is
explained what is the information stored in that file,
"
First line of each block: 5 integers. The first specifies the k (i.e., gives
the ordinal corresponding
to its position in the list of k-points in seedname.wi
Dear B. Li,
I did a calculation in a noncollinear system ('noncolin=true') not with
'vc-relax'but with 'relax' option for relaxation, using pseudopotentials
built with GGA parametrization. The PW output also told me
entering subroutine stress ...
Message from routine stres:
nonco
Dear Professor Giannozi,
Thank you very much for your quick answer,
Julen
--
?
Julen Iba?ez Azpiroz
Materia Kondentsatuaren Fisika Saila
Zientzia eta Teknologia Fakultatea
Euskal Herriko Unibertsitatea
644 Posta Kutxatila, 48080 Bilbo, Spain
Te
Dear all,
I have a question regarding the indexes that give the correspondence between
the FFT grid and the array of G vectors, the nl(:). After an nscf
calculation, I would like to read these indexes used at each k point in the
nscf calculation (I have used the option 'wf_collect=.true.' in the
c
Dear Peiman,
As far as I know, in QE the spin-orbit coupling is taken into account by
fully relativistic pseudopotentials, so you have to build this kind of PP
for your atoms. Once you have them, I think that the way to include the it
is to set lspinorb=.true. and also noncolin=.true.
Best regard
Thank you very much for the answer Prof. Giannozzi,
Julen Iba?ez
University of the Basque Country
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Hello
I wanted to plot the 3D shape of an eigenstate at certain k point and
certain band value. I used pp.x with 'plot_num=7' which plots the square of
the eigenstate and the result was very nice (I used XCRYSDEN), but it is
difficult for me to distinguish between the contribution of different at
Hello
You were right, the thallium PP was not totally smooth, one of its channels
had a small kink, even though it gave the correct lattice parameter. We
fixed it and now it works, the energy in the relaxed position of the slab is
the minimum, thank you very much for your help
Julen
-
Hello
Ok, I will check the pseudopotentials, thank you very much for your
suggestion
Julen
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Hello, thanks for answering,
This is the input:
&control
calculation='relax',
dt=10.D0,
tstress=.true.
tprnfor=.true.
verbosity='high',
restart_mode='from_scratch',
prefix='si_dt_scalar',
pseudo_dir='./',
outdir='/lscratch/azpiroz/relax_sc_pos/'
forc_conv_thr=1.0D-4 ,
/
&sys
Hello
I would like to make a question to anyone who has experience in using the
spin-orbit coupling (SOC). My problem is as follows:
I relax a structure WITHOUT including SOC by the method damped dynamics:
/
&IONS
ion_dynamics = "damp",
pot_extrapolation = "second_order",
wfc_extrapolation
Dear Paolo
You were right, changing the number of processors has worked, no matter the
option of occupations I choose and the length of the vacuum. Even more,
trying with the same script than before, the same numbers of processors, the
same machine, etc. has worked. Thus, I guess there is not any
Hello
First of all thanks for answering. The word FERMI_ENERGY appears two times
in /lscratch/azpiroz/scf/scf.save/data-file.xml,
First
F
and second
3.130244659417582E-002
I dont know if the first has anything to do with the problem. The second
one, I have no clue to say
Hello
I have had a problem related to the Fermi level of a system of Silicon and
Thallium. I was trying to compute a scf calculation of a Silicon slab made
of 24 layers in the (1,1,1) direction with one thallium on top of it (the
total length is about 45 Angstrom), with 10.41 Angstrom of vacuum in
Hello
Thank you very much Gabriele for the suggestions, I have tried with the
"ion_dynamics='damp'" method, and after some trials finally it seems it is
relaxing (though very very slowly). However, I do not understand why the
"bfgs" method did not work in the relativistic case. Aniway, thank you v
Hello
I am trying to relax a system with unit cell made of 24 silicon atoms and 2
talium atoms, one in each edge. I wish the system to be a surface, so the
unit cell has vacuum between the talium atoms so that they do not "see" each
other. I tried to relax it following the Example03 of Quantum Esp
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