Re: [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Dear Sir, Thank you so much for your reply. As per the output file the molecule is converged and other details are also there but how can I check whether that statement is correct or not in my case? With regards Madhurya BITS Pilani Goa campsu On Thu, Sep 14, 2017 at 11:38 PM, Stefano de

Re: [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Are you close to solution ? Does that comment seams to apply to your case ? You are the only one that can tell this. stefano (sent from my phone) > On 14 Sep 2017, at 19:52, Madhurya Chandel wrote: > > Respected user/admin, > > After running one input file for 8

[Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

Respected user/admin, After running one input file for 8 days I have received on error *Error in routine bfgs (1):* * dE0s is positive which should never happen.* *Regarding this, on Forum someone has answered that * *"This kind of errors invariably happens when you are very close to

Re: [Pw_forum] ESM and tefield

Thanks a lot to you both! All the best, Michele On 14 Sep 2017, at 17:53, Paolo Giannozzi > wrote: No, it is fixed in the development version, soon to be released, or available here (at your own risk): https://github.com/QEF/q-e Paolo On

Re: [Pw_forum] ESM and tefield

No, it is fixed in the development version, soon to be released, or available here (at your own risk): https://github.com/QEF/q-e Paolo On Thu, Sep 14, 2017 at 3:47 PM, Michele Re Fiorentin < michele.refioren...@iit.it> wrote: > Dear prof. Giannozzi, > > Thank you for your reply. I'm currently

Re: [Pw_forum] ESM and tefield

Dear Michele, I checked and "recently" means that you have to download the latest version from here: https://github.com/QEF/q-e This is however not a final version and there will be some changes I guess... Yet, the total energies are the same with this new version. Regards Thomas On

Re: [Pw_forum] ESM and tefield

Dear prof. Giannozzi, Thank you for your reply. I'm currently working with QE 6.1, should it be already fixed in this version? Thanks again, michele -- Michele Re Fiorentin, PhD Istituto Italiano di Tecnologia (IIT) Center for Sustainable Future Technologies @ PoliTO Corso Trento, 21 10129

Re: [Pw_forum] ESM and tefield

Dear Michele, I'm not 100% sure if that is the problem, but the tefield+dipfield option are still 3D PBC - thus, you might get some influence from the 3rd direction on the total energy even if it shouldn't change much if you increase z. I think it is more important that the band structures

Re: [Pw_forum] ESM and tefield

I think there was a problem exactly with that case. It has been corrected recently: * ESM energy and forces for 'bc2' case and nonzero esm_efield were not correct (r13727). Also: problem with restart in NEB with ESM fixed Paolo On Thu, Sep 14, 2017 at 2:39 PM, Michele Re Fiorentin <

[Pw_forum] ESM and tefield

Dear all, I tried to compare the results of the ESM example Al001_bc2_efield.out (Al slab within a capacitor) with those you get when using tefield. I can reproduce the reference values reported in the ESM example, getting a total energy of -49.2553 Ry. Then, I setup a simulation using tefield ad

[Pw_forum] Structural changes during vc-relax under pressure

Dear QE experts, Though I don't have much expertise, I'm familiar with the *vc-relax *calculations under a specific target pressure. I want to know that if I start from an experimentally observed geometry and continue to optimize (*vc-relax*) the system at increasing pressure, is it possible to

Re: [Pw_forum] confused about the unit of esm

Dear Jiayong Zhang,    Thank you for reply. Sorry that I forget to mention that the statement is from item "esm_efield".     I now think It is probably a typro which actually means Ry a.u. , which is 36.3609*10^10 V/m, as show in item "efield"best regards