Re: [QE-users] Doubt regarding vc relax and relax - Reg

I am a crystallographer using QE for crystal structure verification. If I do not know sure the lattice parameters (I work e.g. on structure prediction), I must do vc-relax ... If I know the lattice parameters experimentaly and I want to study something on a crystal with this parameter known

[QE-users] ?????? Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Iurri, With ecut = 40, the restart files can be writtensuccessfully for both QE6.5 and QE6.7. ButI afraid I have to set ecut as 80 as this is the value leads to the convergece of "band edge". If do the turbo davidson calculation with ecut = 40, the result will be out of accuracy as this

[QE-users] Re： ReĢš ReĢš Error happens after setting max_seconds in turbo_davidson.x

Dear Kazume NISHIDATE, t says that the QE6.7 does not recognize the XML file written by the QE6.5. You should start over from the beginning using the QE6.7. Yes, you are right. This problem has been solved. Thanks for your solution. Best, Weijie Zhou Weijie Zhou PhD student

[QE-users] QE calculation on AWS

Hello users, I am performing Slab relaxation and neb calculation including 40+ atoms. Currently I am running calculation on ComputeCanada server, but it has some issues so am switching to AWS EC2 service. I would like assistance in choosing which instance best suites and reduces the

Re: [QE-users] ReĢš ReĢš Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, It says that the QE6.7 does not recognize the XML file written by the QE6.5. You should start over from the beginning using the QE6.7. > 2021/04/19 5:28、飘 <508682...@qq.com>のメール: > > Error in routine read_xml_file (4): > fatal error reading xml file > best regards

[QE-users] Re?? Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Iurii, Thanks for your reply. I modified my input followed with your suggestion but ecut is set as 40 (30 cannot make convergence), and ran the calculation using QE6.5. It made restart file successfully. It seems that large memory contributed to big value of ecut leads to the problem.

[QE-users] Projected Band structure

Dear QE users, As suggested i have gone through the example files of PP in quantum espresso. But still i am not able to understand to generate projected bands although i have tried for it but i have got lowdin charges instead. I will be thankful for the help in this regard. regards Mayuri

[QE-users] Doubt regarding vc relax and relax - Reg

Dear all, Thanks for the reply. From the reply. I understood that if I am very sure about lattice parameter from experimental XRD. Then I can proceed with relax. If I am unsure about lattice parameter then I should proceed with vc-relax. Is that correct? with thanks, Singaravelan T R

Re: [QE-users] Why magnetic system give zero magnetic moment for all atoms

Dear Jibiao Li IMHO, your system is not "obviously" magnetic as it has an even number of electrons that may be fully paired. If you want to calculate energy differences between different accessible spin states, you should also fix the tot_magnetization value of your system to meaningful

Re: [QE-users] Doubt in performing vc relax and relax - Reg

You are wrong. During scf you do not change lattice parameters. Relax is used when you are sure about lattice parameters - eg. from X-ray diffraction. From: users on behalf of singaravelan T R Sent: Sunday, April 18, 2021 8:38:16 AM To:

[QE-users] Why magnetic system give zero magnetic moment for all atoms

Dear All, I am performing spin polarized calcualtion with the developer version. My system is CO adsorpion on a single Fe atom embeded in a single sheet of graphene. Obviously this system is magetic. However, the calculation gives zero magnetic moments for all atoms (see below). Is it normal

[QE-users] Doubt in performing vc relax and relax - Reg

Dear all, I think vc - relax and relax are nearly the same things by following arguments. If wrong please correct me. In case of relax calculation, we check for atomic position optimization, and then separately do the lattice parameter vs total energy by running scf, Optimization. But in case of