[QE-users] [Pw_forum] NEB calculation at the Gamma point

[Paolo Giannozzi]

Please see this: https://gitlab.com/QEF/q-e/issues/18
(and note the new address of the mailing list: I don't know why the
previous message went through, pw_forum at pwscf.org was supposed to be
closed)+

Paolo

On Wed, Feb 28, 2018 at 6:03 PM, Michele Re Fiorentin <
michele.refiorentin at iit.it> wrote:

> Dear all,
>
> I'm trying to run a NEB calculation with a graphene 8x8 supercell, at the
> Gamma point, using QE 6.2.
> When the NEB is run with
>
> K_POINTS gamma
>
> or with
>
> K_POINTS automatic
> 1 1 1 0 0 0
>
> I get this davcio error (and others similar when run in parallel) after
> the first iteration:
>
> Error in routine davcio (10):
>      error while reading from file "/marconi_scratch/
> userexternal/mrefiore/test/neb8x8/neb8x8_8/neb8x8.wfc16".
>
> I'll attach to this email my input file.
> Thank you all in advance for your help and attention.
> Best regards,
>
>
> Michele Re Fiorentin
>
>
>
> --
> Michele Re Fiorentin, PhD
>
> Istituto Italiano di Tecnologia (IIT)
> Center for Sustainable Future Technologies @ PoliTO
> Corso Trento, 21
> 10129 Torino (Italy)
> Tel.:     +39 011/5091904 <+39%20011%20509%201904>
> email:    michele.refiorentin at iit.it
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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