[QE-users] cannot read data from "outdir", pw_berry test failing

Hello, I recently compiled QuantumEspresso using Intel 2017 compilers (with the help of XCONFIGURE). Everything seems to be working fine, except loading data from outdir (for example, in nscf or bands calculations). I ran the tests, and the first one to fail was pw_berry, the error is exactly the

[QE-users] Pseudopotentials

Is there any problem with pseudopotentials released recently (4 Sept. 2018)? I used copy and paste to get a copy of C.pbe-n-kjpaw_psl.1.0.0.UPF from https://www.quantum-espresso.org/pseudopotentials/ps-library/c in my account, but when I tried to run the code, it didn't work. I get the error

Re: [QE-users] cannot read data from "outdir", pw_berry test failing

On Wed, Sep 5, 2018 at 3:57 PM, Michal Krompiec wrote: Error in routine iosys (1): > bands or non-scf calculation not possible: needed files are missing > this happens when routine "check_tempdir", in module Modules/io_files.f90, returns that directory "outdir" is non-existent. It

Re: [QE-users] Pseudopotentials

On Wed, Sep 5, 2018 at 4:44 PM, Zacharias Fthenakis wrote: I used copy and paste > it is safer to download the file Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

Re: [QE-users] Pseudopotentials

As you said that you did copy paste. So there might be some format issue. I suggest you to directly save the PP into your machine instead of copy and paste and transfer it wherever you want to put. . Some time copy and paste may change the formate of PP file. regards Bhamu On Wed, Sep 5, 2018

Re: [QE-users] Pseudopotentials

Hi Dr. Zacharies, I just tested the potential in case of graphene, it worked fine for me. I used the recommended eutoffs from the potential and qe-6.3 version. I wonder, if you have something problem downloading the potential correctly, otherwise it should go fine, I guess. Cheers, Hari Paudyal

Re: [QE-users] Pseudopotentials

Thanks for your help. You were right. On Wed, Sep 5, 2018 at 11:49 AM, Dr. K. C. Bhamu wrote: > As you said that you did copy paste. So there might be some format issue. > I suggest you to directly save the PP into your machine instead of copy > and paste and transfer it wherever you want to

Re: [QE-users] Calculating Potential Energy Profile

Hi Dan, pp.x is a bit sensitive to commas and spaces in my experience. The "safest" way for me is to edit the input file in a terminal and not a more sophisticated text editor (they might add spaces etc for formatting). The "easiest" way to calculate this energy profile for me is to use pp.x

[QE-users] Quantum Espresso on Amazon Web Services

Dear QE users and devalopers I'm running QE on Amazon Web Services (AWS) and I see that the run times are very bad compared to other systems that I use and I also encountered crashes which I cannot understand the reason for them. Does anyone work on AWS and know something about the performance and

[QE-users] Issue with optimization

Hello, I need to I am trying to do structural optimization Ca9(PO4)6when I am trying to run the calculation it always gives me error.attached the input file   Posnerex1.in Description: Binary data ___ users mailing list users@lists.quantum-espresso.org

[QE-users] tefield

i want to apply external electric field (saw-tooth like potential)to few layer graphene.do every body have examples for it? please help me ___ users mailing list users@lists.quantum-espresso.org