[Pw_forum] Some issues regarding spin-orbit calculation

Dear All, I wish to do a *spin-orbit calculation* for our system (LiFePO4) which involves iron (Fe) as magnetic element. Her*e *I am providing my system name lists and atomic species. My questions are the following : 1) As it is mentioned in the inputs, Should I consider two different

[Pw_forum] position available at Argonne National Laboratory

Dear QE users and developers, A postdoctoral position for scientific software development is available at Argonne National Laboratory, USA. A description of the job can be found at: http://www.west-code.org/ESP_posting.pdf

Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

On Sep 7, 2015, at 5:05 PM, reyna mendez camacho wrote: > 5.- Change to the espresso directory and run the configure script >cd espresso-5.1 > export LAPACK_LIBS="-mkl=parallel" > export BLAS_LIBS= "-mkl=parallel" >export FFT_LIBS= "-mkl=parallel" >export MPIF90=mpiifo

Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

On Mon, Sep 7, 2015 at 12:05 PM, reyna mendez camacho wrote: > Thanks for your attention: > I follow this procedure: > ​you need to pay close attention to the output. you require mpiifort as parallel fortran compiler wrapper​, but that doesn't seem to be available. configure then falls back to a

Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

On Monday, September 07, 2015 08:00:48 AM reyna mendez camacho wrote: > Hi good day: > I am trying to install quantum espresso in a Mac Pro 2013, can you > recommend some tutorial or modifications to Intel XeonPhi brand ?, but when > compiling files for errors in libiotk and iotk.f90. Thank you v

[Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)

Hi good day: I am trying to install quantum espresso in a Mac Pro 2013, can you recommend some tutorial or modifications to Intel XeonPhi brand ?, but when compiling files for errors in libiotk and iotk.f90. Thank you very much Reyna Méndez Camacho.

Re: [Pw_forum] eamp in Dipole Correction

Dear Dr. Giovanni Cantele Thank you so much for your quick reply. It really cleared my doubt. Thank you Regards Manjusha PhD Student IIT Kanpur, India On Mon, Sep 7, 2015 at 4:28 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > eamp=0 if only the dipole correction is needed (dipf

[Pw_forum] Run EPW in parallel

Dear pw_forum, When I try to run EPW in parallel, there is error: from setphases_wrap : error # 1 only one proc per pool In the file setphases.f90, it states that "Only for 1 proc/pool (This limitation can be removed)". Could any one state more clear on how to remove this limitation? Thank yo

Re: [Pw_forum] eamp in Dipole Correction

eamp=0 if only the dipole correction is needed (dipfield=.true.), because in this case the amplitude of the correction is self consistently computed from the charge density. eamp is needed only if you need to add and external electric field. Giovanni > On 07 Sep 2015, at 12:46, Manjusha Ch

[Pw_forum] Postdoctoral position on ab initio calculations at University of Lorraine (Nancy, France)

Dear Users and Developers, I'd like to advertise here this postdoctoral position tightly related to Quantum Espresso. Best regards, Dario Rocca Applications are invited for a two-year ANR-funded postdoctoral position in the Quantum Modeling Group (http://crm2.univ-lorraine.fr/lab/en/research/mq/

[Pw_forum] eamp in Dipole Correction

Dear all Can anyone guide me how to choose 'eamp' variable while applying a Dipole Correction for a slab in Quantum Espresso? Should this value be 'zero' for a Dipole Correction or it should be a very small value (like the default 0.001 a.u.)? Is there a way to check what should be this value? Th