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## Efficient materials modelling on HPC with
Dear Purinut,
in the eels calculation you put "restart = .true.", but you have not done a
previous calculation from which to restart.
Try with restart = .false.
best ragards,
Oscar Baseggio
From: users on behalf of PURINUT
SAE-FU
Sent: Sunday, July
Dear Vivek,
turbo_lanczos doesn't work with metals, so you have to define
coccupations='fixed'.
But in this case your problem is that scf calculation is not converged.
best regards,
Oscar Baseggio
Da: users per conto di Vivek
Christhunathan
Inviato
Dear Elie Moujaes,
you changed prefix, in pw calculation you used the default variable
('pwscf'), so you have to use the same in the eels input.
And maybe outdir too, because in pw you used '//', and in eels you used
'/'
Oscar
Il 2021-05-12 06:52 Elio Physics ha scritto:
Dear all,
I am
Dear Jacopo,
It's hard to understand what's happening without the error, the only
error that I see in your input is in recover.
Recover =true, >>>> recover =.true.,
Best regards
Oscar Baseggio
Il 2020-10-19 01:35 Jacopo Simoni ha scritto:
Dear QE users,
I am running a phonon
, with conjugate response wfc); I’m not sure that it is
convenient. Second problem, we have to think back an another algorithm
to introduce the self-consisted cycle for ACE operator.
But if you have some suggestions, we can call each other.
Best regards,
Oscar Baseggio
Il 2020-04-15 23:59 Giuseppe
Dear Michal,
turbo_lanczos is limited for gamma calculation, so you can't use this
for periodic ssystems.
Only turbo_eels.x works with periodic systems.
best regards,
Oscar Baseggio
Il 2020-04-07 15:54 Michal Krompiec ha scritto:
Hello,
Is it possible to calculate optical properties
Dear Mohamed,
you could try to run turbo_lanczos with
pseudo_hermitian =.false.
attention that it is twice slower.
best regards,
Oscar Baseggio
Il 2019-04-21 15:29 Mohamed Ahmed Abd-Elati ha scritto:
Dear developers and users
I am trying to calculate absorption coefficient for graphene
Dear Mohammed,
the correct keywords are _input, _control and restart_step, you
forgot some under score.
best regards,
Oscar Baseggio
Il 2019-02-04 11:09 Mohamed Ahmed Abd-Elati ha scritto:
Dear all
I want to calculate absorption spectrum for graphene nano meshes
(GNMs). I am already
