On 09/10/2022 18:50, Tom Demeyere wrote:
"test-suite/lattice-ibrav-12.in contains ibrav=-12 but does not produce
such a message”
Changing calculation from “scf” to “relax” in the test produce the error for
me, do you have it too?
no ... at least not for v.7.0. There were a few glitches with
"test-suite/lattice-ibrav-12.in contains ibrav=-12 but does not produce
such a message”
Changing calculation from “scf” to “relax” in the test produce the error for
me, do you have it too?
Best regards,
Tom Demeyere
> On 9 Oct 2022, at 17:44, Paolo Giannozzi wrote:
>
> CAUTION: This e-mail
I just tried with QE-6.8 it runs fine
Best regards,
Tom Demeyere
> On 9 Oct 2022, at 17:12, Paolo Giannozzi wrote:
>
> CAUTION: This e-mail originated outside the University of Southampton.
>
> On 09/10/2022 16:36, Tom Demeyere wrote:
>
>> I get this message in stderr:
>>
>> ERROR(FoX)
>>
test-suite/lattice-ibrav-12.in contains ibrav=-12 but does not produce
such a message
Paolo
On 09/10/2022 18:27, Tom Demeyere wrote:
Dear Paolo,
I tried 7.1 and 7.0
Best regards,
Tom Demeyere
On 9 Oct 2022, at 17:12, Paolo Giannozzi wrote:
CAUTION: This e-mail originated outside the Un
Dear Paolo,
I tried 7.1 and 7.0
Best regards,
Tom Demeyere
> On 9 Oct 2022, at 17:12, Paolo Giannozzi wrote:
>
> CAUTION: This e-mail originated outside the University of Southampton.
>
> On 09/10/2022 16:36, Tom Demeyere wrote:
>
>> I get this message in stderr:
>>
>> ERROR(FoX)
>> xml_A
On 09/10/2022 16:36, Tom Demeyere wrote:
I get this message in stderr:
ERROR(FoX)
xml_AddAttribute: Invalid character in value
When using ibrav = -12
for which code version?
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100
Dear users,
I get this message in stderr:
ERROR(FoX)
xml_AddAttribute: Invalid character in value
When using ibrav = -12
The message appear at the end of the first scf cycle and the calculation is not
killed but stuck on:
"Writing config-only to output data dir ./pwscf.save/“
This does
Hi,
I am getting the above error for the below given input. I have tried changing
various convergence parameters and tried different PP, as well. I have changed
the diagonalization scheme as well, but nothing works. Is the problem with
memory? is the problem in storage?
pwscf.in file:
&CONTRO
Dear Chris,
>I did use the newest version for AtomPAW (atompaw-4.2.0.1.tar.gz (5.7mb)
>5/26/2022) - I guess the changes you mentioned will be available from the next
>version.
Yes, it should be available in one of the next versions.
> I will check out the new version on gitlab, thanks for b
Dear Iurii,
Thanks a lot for the explanation, that makes a lot of sense. I did use the
newest version for AtomPAW (atompaw-4.2.0.1.tar.gz (5.7mb) 5/26/2022) - I
guess the changes you mentioned will be available from the next version.
I will check out the new version on gitlab, thanks for being so
Dear Chris,
>
>
This is the pseudopotential generated using the ATOMPAW code, right? I
discussed with Natalie Holzwarth (the developer of the ATOMPAW code) and she
explained to me that the second channel is actually an unbound empty state (its
occupation is zero). So you should not add a
Dear Iurii,
Thank you very much for your fix. I am still facing an issue here, probably
specific to my PPs - I wonder if you can help me out:
These PPs have two "partial waves" per wave function, e.g. two 5d and two
4f waves. It seems that this somehow leads to an issue with the occupations
as fo
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