[QE-users] wrong celldm(3) with ibrav -13 in phonon

Hi, I ran a ph.x and pw.x calculation on a ibrav=-13 system. When I run the q2r.x in the directory, I got the following error: Error in routine latgen (13): wrong celldm(3) After a little printing stuff inside the file Modules/latgen.f90, I found that the control is going to ibrav=13

[QE-users] Gamma point calculation

Hello everyone, Hope you are well. I am trying to optimise supercell of Cr2O3 and what to know, if it's safe to do gamma point calculation? Will I get different structure if instead of gamma I use a 3X3X1 grid or else? Regards Yuvam Bhateja ___

Re: [QE-users] Phonon Density of States by atomic type

Dear Bradly In QE 6.5, this function was already merged. However, your attached "fldos" file does not have the column for the phonon-PDOS. Could you find the following thing at line 762 of Phonon/PH/matdyn.f90 ? IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)),

Re: [QE-users] Phonon Density of States by atomic type

Actually, I just found this message in the mailing list archive. I must have missed it due to poor word choice while searching originally. https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html It appears that this functionality was added in 2018, but I am unsure on how to

Re: [QE-users] Phonon Density of States by atomic type

Dear Bradly; The function to compute partial phonon is developed by Mitsuaki Kawamura. Please see the link: https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia

Re: [QE-users] Phonon Density of States by atomic type

Professor Marzari, I had generally followed the process of pw.x -> ph.x -> q2r.x ->Matdyn.x(dos)/matdyn.x(dispersion) -> plot. I am assuming that is what you mean by interpolating to build the DOS myself? Would you have any recommendations on resources/references to extend that process into

Re: [QE-users] Phonon Density of States by atomic type

Hi I was also surprised to discover it.  Matdyn.x prints all the projected  phononic dos in the dos files, they are the columns on the right of the total dos. Pietro Il 8/3/2020 8:03 PM, Nicola Marzari ha scritto: On 03/08/2020 18:39, Baer, Bradly wrote: Hello, I was consulting the

Re: [QE-users] ?==?utf-8?q? Do not reuse previous rho during relaxations

Thank you, pot_extrapolation='none'   combined with wfc_extrapolation='none' does the trick. Antoine Jay LAAS-CNRS Toulouse, France Le Lundi, Août 03, 2020 13:06 CEST, Paolo Giannozzi a écrit:  Try pot_extrapolation='none' Paolo On Mon, Aug 3, 2020 at 12:49 PM Antoine Jay wrote:Dear all,

Re: [QE-users] Phonon Density of States by atomic type

On 03/08/2020 18:39, Baer, Bradly wrote: Hello, I was consulting the reference materials on materialsproject.org  for a semiconductor. In the section on phonon results, they had the phonon density of states plotted with the contributions of

[QE-users] Phonon Density of States by atomic type

Hello, I was consulting the reference materials on materialsproject.org for a semiconductor. In the section on phonon results, they had the phonon density of states plotted with the contributions of each type of atom as well as the total DOS.

[QE-users] Calculation of spin texture using quantum espresso

Dear Users and Developers, I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso?? Any suggestions are highly appreciated. Sincerely, Hardik L Kagdada Ph.D. Scholar Physics

Re: [QE-users] [External Email] Outdated test settings for epw.

Hi Hongyi Zhao, We have updated in the latest version and which will be included in the new release. You can still download and use the latest development version from the link below https://gitlab.com/QEF/q-e.git Sincerely, Hari Paudyal On Mon, Aug 3, 2020 at 6:05 AM Hongyi Zhao wrote: > Hi,

Re: [QE-users] Do not reuse previous rho during relaxations

Try pot_extrapolation='none' Paolo On Mon, Aug 3, 2020 at 12:49 PM Antoine Jay wrote: > Dear all, > Is it possible to perform a relaxation calculation without using the > charge density of the previous geometry? > startingpot and startingwfc have no influence on the second optimized >

Re: [QE-users] Do not reuse previous rho during relaxations

Dear Antoine, You could do it by using an external geometry optimizer. I suppose you could use ASE, and set up the QE calculator in ASE in such a way that the charge density isn't reused. Best regards, Michal Krompiec Merck KGaA On Mon, 3 Aug 2020 at 11:49, Antoine Jay wrote: > Dear all, > Is

[QE-users] Do not reuse previous rho during relaxations

Dear all, Is it possible to perform a relaxation calculation without using the charge density of the previous geometry? startingpot and startingwfc have no influence on the second optimized geometry... Best regards, Antoine Jay LAAS-CNRS Toulouse, France

[QE-users] Outdated test settings for epw.

Hi, I noted the parallel_k and parallel_q input variables have been removed from q-e 6.3 based on the description here: ./Doc/release-notes-318-Incompatible changes in 6.3 version: ./Doc/release-notes-319- ./Doc/release-notes-320- * EPW: Removal of q-point paralelization (not very used and