[Pw_forum] vc-relax analysis doubt
prasenjit.jnc at gmail.com
Thu Aug 31 12:15:30 CEST 2017
Probably your scf is not converging in 100 cycles.....that's why it is
Also, as an alternative, you can achieve the same by manually varying your
celldm(3), keeping the in plane lattice vectors fixed.
On 31 August 2017 at 15:28, Ricardo Afonso <ricardo at df.ufscar.br> wrote:
> Dear Lorenzo,
> I was not asking to someone to recompile my code and did what I have just
> done. By other reason, what I'm looking for is if there is any error in
> what I have just done, in terms of my input file. For example, changing
> upscale may bring some difficult to the code to keep the convergence.
> I did not mean to anyone testing my code or something like that. I'm sorry
> if that is what sounded. Anyway, I have gone through a good piece of this
> forum, but it does not seem that anyone came across the fact that after a
> few 'bfgs' cycles the limit of 'scf' cycles is reached. I'm open as wall
> for any reference, book, video or website of help, once this "error" keeps
> coming up for my structures.
> Otherwise, thank you for your answer.
> On 31 August 2017 at 05:08, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.
> fr> wrote:
>> Dear Alfonso
>> do you really expect someone to:
>> 1. modify her code
>> 2. recompile it
>> 3. search and download all the pseudopotentials you used
>> 4. write a script to submit the job
>> 5. waste some valuable computing hours
>> 6. wait
>> just for the sake of solving *your* problem?
>> Try to make the list shorter if you need some help..
>> kind regards
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> phone: +33 (0)1 442 79822 / skype: paulatz
>> www: http://www-int.impmc.upmc.fr/~paulatto/
>> mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Ricardo Afonso
> Student of Magnetism and Superconductivity Group
> Federal University of Sao Carlos
> Pw_forum mailing list
> Pw_forum at pwscf.org
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