Re: [QE-users] error in recovering phonon calculation

yes, thanks for the reply. The error is the following # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_getline (iotk_scan.f90:947) # CVS

Re: [QE-users] error in recovering phonon calculation

Dear Jacopo, It's hard to understand what's happening without the error, the only error that I see in your input is in recover. Recover =true, recover =.true., Best regards Oscar Baseggio Il 2020-10-19 01:35 Jacopo Simoni ha scritto: Dear QE users, I am running a phonon calculation,

[QE-users] plot_num=11: strange behavior with GBRV PPs

Dear all, I saw some strange behavior when calculating the WF using GBRV (1.4, 1.5) pseudos; basically what happens is that the potential inside the slab is always above Ef instead of below (i.e. the potential seems "mirrored" compared to any other PP I used). Everything else (EOS, ionic

[QE-users] error in recovering phonon calculation

Dear QE users, I am running a phonon calculation, the calculation is quite long and expensive so I need to restart it a couple of times before I complete it. The first run ends smoothly, but when I try to restart it I get an error because it is not able to restart from the previous run. This is my

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

Dear Liang, > It is very slow, it is normal? Yes > My system consists of 80 atoms... For such a large system DFPT+U is expected to be very slow, in particular because the calculation of d2ns_bare matrix (second "bare" derivative of the occupation matrix ns) is computationally very

[QE-users] A few questions about cell dynamics

Dear Users, I study a certain defect in a crystal, where there are two states (geometries), say, A and B. Structure B is a meta-stable state: - with PW vc-relax I get an optimized B structure; - structure A total energy is lower than B total energy, and B can in principle morph into A; - NEB

Re: [QE-users] A few questions about cell dynamics

Dear Andrii 1) you cannot make a direct comparison between your NEB computed barrier and the MD-estimated transition temperature. It is not possible (I believe) to extract an energy barrier from a single MD run. But you can make several runs at different temperatures, and extract the barrier

Re: [QE-users] Regarding calculation of optical properties

Thank you very much! Bests, Mohaddeseh On Sat, Oct 17, 2020 at 3:03 PM pboulet wrote: > Hello, > > According to me: > - compare with experimental data > - compare with more sophisticated methods (GW, BSE, …) > > Best, > Pascal Boulet > — > *Professor in computational materials - DEPARTMENT OF

Re: [QE-users] fail to install qe 6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort

On Sun, Oct 18, 2020 at 1:26 PM Shaofeng Wang wrote: I am trying to install qe6.6 using > /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort. But > the compiled pw.x can not run with the error as follow. > > [...] > pw.x 005F84FD pw_init_qexsd_inp

Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW

Dear Gabriel, Thanks for your detailed feedback indicating a possible issue with DF1 i'm also concerned about (need to run some tests later). I hope you can finally eliminate (by-pass) the dE_ads issue. All the bests, t On Fri, Oct 16, 2020 at 2:51 PM Gabriel Bramley wrote: > > Dear Tamas, > >

[QE-users] fail to install qe 6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort

Dear all, I am trying to install qe6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort. But the compiled pw.x can not run with the error as follow. Program PWSCF v.6.6 starts on 18Oct2020 at 19:27:43 This program is part of the open-source Quantum ESPRESSO

[QE-users] question on a comment line in gdiis_step() of bfgs_module.f90

Dear QE users and developers, I am reading the source code of QE. I found the line 510 (IT IS A COMMENT LINE) in bfgs_module.f90 a bit confusing. ! ... overlap_ij = should it be " overlap_ij = " ? Best, Yunlong -- --- 连云龙 | Yunlong LIAN ORCID :

Re: [QE-users] information about PGI compiler v20+ download

The name is different nvfortran and so on but it is the continuation of PGI compilers suite with the new brand. Sent from Mail for Windows 10 From: Sitangshu Bhattacharya Sent: Sunday, October 18, 2020 9:21 AM To: Quantum Espresso users Forum Subject: Re: [QE-users] information about PGI

Re: [QE-users] information about PGI compiler v20+ download

Thank you Peitro, but the link only tells about nvhpc. I couldn't get the pgi compilers there... Regards, Sitangshu On Sun, Oct 18, 2020 at 12:14 PM Sitangshu Bhattacharya < sitang...@iiita.ac.in> wrote: > Dear all, > > I am in search of a pgi compiler V20+ to run QE on a V100 GPU. I looked in

Re: [QE-users] information about PGI compiler v20+ download

Hello here’s the link https://developer.nvidia.com/hpc-sdk regards Pietro Sent from Mail for Windows 10 From: Sitangshu Bhattacharya Sent: Sunday, October 18, 2020 8:45 AM To: Quantum Espresso users Forum Subject: [QE-users] information about PGI compiler v20+ download Dear all, I am in

[QE-users] information about PGI compiler v20+ download

Dear all, I am in search of a pgi compiler V20+ to run QE on a V100 GPU. I looked in the nvidia and pgi websites, but it seems some sort of tie up is needed between the guest and pgi organizations. As this may take some time, may I know if there are any quick download links...? Regards,