[QE-users] pw2wannier90 Calculation of diamond (spin up vs down)

Hello all, I am trying to calculate the Wannier functions (WF) associated with the valence bands of diamond. For future applications, I have to make this calculation using spin up and down channels separately and use only the gamma point. Diamond is a very simple system with high symmetry, so I

Re: [QE-users] roblem running pp.x

On 2020-03-09 18:11, Reinaldo Pis Diez wrote: Can dos2unix work in those cases? It seems a typical error when the input comes from Windows and one wants to launch it under unix/linux. Just try it. It will transform the \r characters to \n, among others. Regards, Tone -- Jožef Stefan

Re: [QE-users] roblem running pp.x

Can dos2unix work in those cases? It seems a typical error when the input comes from Windows and one wants to launch it under unix/linux. Reinaldo Pis Diez Natl Univ of La Plata Argentina El lun., 9 mar. 2020 a las 13:55, Alba Ramos () escribió: > I am using gfortran for compile. > > On Mon,

Re: [QE-users] roblem running pp.x

I am using gfortran for compile. On Mon, Mar 9, 2020, 13:48 Pietro Delugas wrote: > Hi > > It could be some hidden character. > > During the school there was one other case where the program compiled > with gfortran worked fine but failed with pgi and intel. The solution was > to retype the

Re: [QE-users] roblem running pp.x

Hi It could be some hidden character. During the school there was one other  case where the program compiled with gfortran worked fine but  failed with pgi and intel. The solution was to retype the whole input file -- retype not cut and paste. Which compiler are you using ? On 09/03/20

Re: [QE-users] roblem running pp.x

Thank you very much for the answers. I will try each of one... On Mon, Mar 9, 2020, 13:19 Matic wrote: > I'm sorry, > > I replied to quickly, I tested the output that you attached without > defining the outdir and it worked just fine, so the reason is likely > some hidden character as others

Re: [QE-users] roblem running pp.x

I'm sorry, I replied to quickly, I tested the output that you attached without defining the outdir and it worked just fine, so the reason is likely some hidden character as  others have suggested. Best Regards, Matic -- Matic Poberznik J. Stefan Institute, Jamova 39, Ljubljana, Slovenia

Re: [QE-users] roblem running pp.x

Dear Alba, in the school you mentioned the "outdir" was explicitly defined as an QE environmental variable |(ESPRESSO_TMPDIR=/tmp in ~/.bashrc), if you didn't define this varible this is likely the reason for the crashed calculation (the outdir variable has to be set to the same path both in

Re: [QE-users] roblem running pp.x

Your input looks just fine to me. The only issue I can think of is that either you have some non-standard character in the input, like the \r instead of \n for the new line character or that you are using too old version of QE. In the old days, the "kband" was a scalar variable and then it

Re: [QE-users] One bug of pw2wannier90 in parallel execution

Dear all, I attach the result of example11 of wannier90 for saving time to reproduce the problem. This is what I hope to get and is obtained without any option, Extraction of optimally-connected subspace --

Re: [QE-users] roblem running pp.x

It depends upon the compiler and run-time environment, not upon the version of QE. Paolo On Mon, Mar 9, 2020 at 4:35 PM Arles V. Gil Rebaza wrote: > Dear Alba, what version of QE are you using? In some versions doesn't read > spurious characters at the end of each line. > > Best > > Arles V.

Re: [QE-users] roblem running pp.x

Dear Alba, what version of QE are you using? In some versions doesn't read spurious characters at the end of each line. Best Arles V. Gil Rebaza Instituto de Física La Plata - CONICET La Plata - Argentina. El lun., 9 mar. 2020 a las 12:18, Alba Ramos () escribió: > Dear users, >

Re: [QE-users] roblem running pp.x

Please have a look at point 5.9 of the FAQ: http://www.quantum-espresso.org/resources/faq/frequent-errors-during-execution#5.9 A hard-to-spot reason for failures in reading namelists is the lack of a final character after the end of the namelist (but this cannot be your case) Paolo On Mon, Mar

[QE-users] roblem running pp.x

Dear users, I am learning Quantum espresso, then I am following the tutorial: Advanced Materials and Molecular Modelling with Quantum ESPRESSO. In Day-1, example1.benzene I am following the instructions: pw.x SCF calculation as to calculate Kohn-Sham states pw.x <

[QE-users] One bug of pw2wannier90 in parallel execution

Dear all users, Although this might be already known, I want to report my observation in case someone has the same problem but cannot find any hint. I found that if nband (or nb) option is used in pw2wannier90 step, wannier90 incorrectly gives negative values for Omega_I which is positive

Re: [QE-users] Transparent atoms with Xcrysden

On Tue, 2020-03-03 at 14:39 +0100, Antoine Jay wrote: > Dear all, > > Do you know if it is possible to change the transparency of atoms > with Xcrsyden? It is not possible. Best regards, Tone -- Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: