[QE-users] MaX Hackathon, Barcelona, 16-20 July 2018

The MaX Centre of Excellence is pleased to announce the 2018 MaX Hackathon (Barcelona, 16-20 July 2018), a coding week dedicated to exascaling in electronic structure codes. http://www.max-centre.eu/max-hackathon/ MaX - Materials Design at the Exascale - is an EU-H2020 Centre of

[QE-users] Optimized structure has not been printed

Dear Users. I am trying to optimize an ice structure (vc-relax). The calculation seems to run well. However, the optimized structure has not been printed. My output and input files are below (without atomic position and Kohn-Sham energies). What am I missing? Best regards, Pedro

Re: [QE-users] units of potential

Dear Robert, > Hi > > > I did scf simulation using pw.x and extracted the potential by pp.x > plot_num=1  . I want to know is the values i got in units of Rydberg > atomic units or not?. That mean I have to multiply by 19.24 to get it in > units of eV according to the following ref. Is it per

[QE-users] units of potential

Hi I did scf simulation using pw.x and extracted the potential by pp.x plot_num=1 . I want to know is the values i got in units of Rydberg atomic units or not?. That mean I have to multiply by 19.24 to get it in units of eV according to the following ref. Is it per unit volumn ?

Re: [QE-users] File write problems : suspected gpfs filesystem issues

Hi Paulo Please find attached the input file I'm using. The ions card is probably unnecessary but is ignored by QE. It runs fine under 5.1.2 but fails under 6.2 Any ideas would be gratefully received With thanks Ian On Tue, Jun 5, 2018 at 10:47 AM, Paolo Giannozzi wrote: > It would be

Re: [QE-users] wfc files with PP

On Tue, Jun 5, 2018 at 11:39 AM, Paolo Giannozzi wrote: this is a quick and dirty and dumb and inefficient way to maintain > compatibility between "collected" and "distributed" formats (I wrote it > many years ago so I have the right to criticize it). As soon as the old > format disappears

Re: [QE-users] File write problems : suspected gpfs filesystem issues

It would be important to know whether any of those errors is reproducible on a different machine Paolo On Tue, Jun 5, 2018 at 9:01 AM, Ian Shuttleworth wrote: > Dear QE community > > I have qe-6.2 installed using Intel/15.0.2 and OpenMPI/2.1.1-intel15 > > The build completes successfully and

Re: [QE-users] wfc files with PP

On Tue, Jun 5, 2018 at 11:11 AM, Bruno Madebène wrote: > > If I make a cube file with pp: > with option 17 (valence charge density) or 21 (with core correction) the > only temporary file is tmp.pp which is normal. > with option 8 (elf, with the patch https://gitlab.com/QEF/q-e/issues/34) > n

[QE-users] wfc files with PP

Dear QE users, I am using the development version of QE 6-2-2 (downloaded the 05/18) compiled with Intel 2017.5 I am working with Centos7 on a bi Xeon Skylake. I have one comment and one question: I have a problem using PP for making cube file of the charge density since an update of the OS

[QE-users] File write problems : suspected gpfs filesystem issues

Dear QE community I have qe-6.2 installed using Intel/15.0.2 and OpenMPI/2.1.1-intel15 The build completes successfully and I'm able to execute pw.x from scratch with no problems. However, if I save the wavefunctions to disk and subsequently try to re-read them using restart or another QE

[QE-users] DFT+vdW surf

Dear QE community Is it possible to invoke the DFT+vdW surf (or, more precisely, the PBE + vdW surf) method? The reason for this is because I'm trying to reproduce the results in: Liu et al, New. J. Phys. 15 (2013) 053046 Apologies if the method is already embedded in the QE, and I've simply