Quantum Espresso optimization calculation not converging?

24 October 2023 0 3K Report

I have been trying to optimize the geometry of a copper based metal halide perovskite. I opened the CIF file using BURAI GUI and generated the VC-RELAX input file.

I have increased the steps to be 200 but it's not converging either. Should I increase it more or making converging not necessary, or change the geometry? I'm using 222 geometry I have attached both my input and output file

Badges
Science topic

Similar topics
Mathematical Sciences
Graphs

More Kamaleldeen Nassar's questions See All

What to do with this Gaussian Convergence error?

Hi! I'm kind of a beginner with computational chemistry and I\m trying to study the interaction between copper ion and a graphitic carbon nitride quantum dot. the calculation converges with HF but...

02 January 2021 8,684 5 View

How can I fix the connvergence error!?

opt freq gaussian calculation is performed, I got normal termination , however, the structure has nottotaly converged. because I had no convergence in Maximum Displacement! how can I solve this...

06 September 2020 4,283 3 View

Protocol for extraction of antibiotic from plants?

hi all, please can anyone knows a protocol for measuring antibiotic concentration in plant samples through HPLC technique? i need the detailed protocol, with the used reagents. i made in a...

18 August 2020 3,370 3 View

Is there any formula to calculate effective sample size to calculate different blood parameters in chickens at different flock size?

16 January 2019 3,997 1 View

Hay every body: Where I can found FREE ACCESS to Hourly Measured Solar Radiation Data For North Africa Countries?

Hourly Global horizontal solar irradiance Hourly Diffuse horizontal solar irradiance and Hourly Global tilted solar irradiance

17 August 2018 8,692 13 View

To be more accurate, the electronic absorptions of a compound in UV-Vis spectra should be called peaks or bands?

During assignment of the electronic absorptions for a specific compound, to be more accurate, I am wondering what do we name those absorptions; bands or peaks? I am asking this question because I...

05 February 2018 5,810 4 View

To be more accurate, the electronic absorptions of a compound in UV-Vis spectra should be called peaks or bands?

During assignment of the electronic absorptions for a specific compound, to be more accurate, I am wondering what do we name those absorptions; bands or peaks? I am asking this question because I...

05 February 2018 2,709 3 View

I am wondering what is the difference between the words PEAK and BAND in spectroscopy?

Please I am looking for definite differences between peak and band in spectroscopy since I noticed that researchers use these two words alternatively in for example FT-IR, UV-Vis, and other...

05 February 2018 8,039 14 View

I am wondering, Have you used BigDFT software in your quantum calculations for nanomaterials?

Is it a reliable program for our scientific research? Thank you in advance.

30 December 2017 1,847 4 View

Excuse me, What are the best reaction conditions for the reaction between chitosan and glutaraldehyde?

What are the recommended pH, solvent(s), concentrations, reaction temperature, and reaction time? In the literature, there are different reaction conditions. Therefore, if please you have...

19 December 2017 5,432 11 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

How can i resolve the "final solutuin is not converged" error in Comsol for my heat transfer simulation??

I have been trying to simulate heat transfer problem in Comsol 5.5 for long time but it always throw an error stating: "Failed to find a solution. Maximum number of Newton iterations...

28 February 2021 8,626 3 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How to approach CFD simulation results of a flow past a cylinder?

Hi all, I'm doing a transient simulation of flow past a rectangular cylinder close to the free surface. As far as I'm concerned, the common practice is to discard the initial stages of the...

25 February 2021 1,348 3 View

Error in comsol?

Dear respected researchers, while performing CFD analysis in Comsol it's showing like this Error: Nonlinear solver did not converge. The maximum number of Newton iterations reached can...

24 February 2021 249 3 View

How to overcome convergence issues in concrete arch models?

Hi, I have modelled a three-span arch bridge with soil fill over along with pedestals. The FE modelling is done in LUSAS with HX8M solid elements (i.e. 3D solid modelling). The non-linearity is...

20 February 2021 1,346 2 View

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

How to combine two geometries in LAMMPS ?

I am trying to simulate contact angle of water on a quartz slab using LAMMPS. I have created and equilibriated the quartz slab and the water cluster separately. Now I want to create a composite...

17 February 2021 5,884 2 View

Comsol Maximum number of Newton iterations reached?

Comsol is investigating deformation due to gravity. Gravity is applied to the nanosheets to check for displacement and stress. If I input the Young's modulus of the channel to about 1 [GPa], the...

15 February 2021 6,027 3 View

How complex systems physics/statistical mechanics would be helpful for particle physics & Networking?

Recently, I've been selected for an ICTP program named Physics of Complex Systems. But, I have a keen interest in Particle Physics & Quantum networks. As statistical mechanics involved in...

11 February 2021 699 3 View