Re: [QE-users] pseudopotential file reading error in 6.6a2-gpu

That worked, thanks Paolo. Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering University of Chicago ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] ph.x calculation with DPT+U

Dear Iurii, Thanks very much for your kind reply. And I am sorry for my mistake. Best regards, LIANG Xiongyi Department of Materials Science and Engineering City University of Hongkong Original message From: Timrov Iurii Date: 23/10/2020 21:42 (GMT+08:00) To: Quantum

Re: [QE-users] Band unfolding code recommendations

Dear Pietro, Yes, that worked. Thank you very much. Eagerly waiting for the QE-6.3 or later compatible version of bandup. with best regards Soumyadeep On 23-10-2020 18:17, Pietro Delugas wrote: No the 2 formats are different. So yes you get the same error for any version from 6.3 and on.

Re: [QE-users] ph.x calculation with DPT+U

Dear LIANG Xiongyi, > Have you run DFPT+U by ph.x? Yes, of course. I am one of the coauthors of this paper: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.064305 > How many day it will take? One week? One month? It depends on many factors (size of your system, k-mesh, q-mesh,

Re: [QE-users] ph.x calculation with DPT+U

Dear Lurii, Have you run DFPT+U by ph.x? How many day it will take? One week? One month? It there any strategy to accelerate it? Using NCPP? Or USPP? Thanks! Best regards, LIANG Xiongyi Postdoctoral Fellow City University of Hong Kong From: Timrov Iurii Sent:

Re: [QE-users] Band unfolding code recommendations

No the 2 formats are different. So yes you get the same error for any version from 6.3 and on. If you are using 6.3 you can still use the old format passing the –disable-xml to the configure script. Hope it helps Pietro Sent from Mail for Windows 10 From: Soumyadeep Sent: Friday, October

Re: [QE-users] Band unfolding code recommendations

Dear All, Does bandup compatible with QE-6.3 xml data file. I am getting similar error in both QE-6.3 & 6.5 (I renamed data-file-schema.xml --> data-file.xml), ERROR (read_qe_evc_file): Problems opening the XML data-file

Re: [QE-users] mesh mismatch

Thanks, Paolo! I guess ATOMPAW code should be corrected to print correct mesh size.23.10.2020, 10:01, "Paolo Giannozzi" :There are two sets of problems in your PP file (not in the code):- at line 54, mesh_size="2000" is not correct, it should be the same as "mesh" (1035) a few lines below- the

Re: [QE-users] mesh mismatch

There are two sets of problems in your PP file (not in the code): - at line 54, mesh_size="2000" is not correct, it should be the same as "mesh" (1035) a few lines below - the "index" attribute is missing in several xml tags. The simplest thing to do is to manually change "mesh_size" to 1035, then

[QE-users] Effective mass and mobility

Dear users, Is there any way to calculate the effective mass and mobility directly in QE by any code or anything. Please share. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] pseudopotential file reading error in 6.6a2-gpu

In file Pb_ONCV_PBE_FR-1.0.upf the "index" attribute of PP.BETA.N, N=1,..,14, should be index='N'. Apparently format I1 was used to write the index so when N > 10 the attribute has a funny value: index="*". Just edit the file and replace * with the corresponding index. Paolo On Fri, Oct 23,