Re: [QE-users] Problems when running pp.x

Dear Pietro, Thank you for your recommendation. I tried to upgrade to QE ver 6.6. It seemed to work fine. Regards, -- *Huynh Thanh-Nam* Department of Materials Science and Engineering, Chungnam National University Yuseong-gu, Daejeon 34134, Korea Tel: (+82) 010 5719 1521

Re: [QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation

Thank you sir for the help. I actually watched this tutorial. It was very helpful. I have a doubt like, in tutorial, he is using a slab which has vacuum on both sides. In my case, it has only one side. Do I still need a dipole correction is my potential surface isn't flat in vacuum? And if so,

[QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation

Dear QE users, I am trying to install a new version of Quantum ESPRESSO (6.6). However, I receive the following error message. Any help would be appreciated. (base) [Mohaddeseh@localhost q-e-qe-6.6]$ ./configure checking build system type... x86_64-pc-linux-gnu checking ARCH... x86_64 checking s

Re: [QE-users] Regarding input file for hp.x

Dear Mohaddeseh, > 1. In the NiO examples in the HP folder, there are two Ni atoms, namely NI1 > and Ni2. Fortunately, hubbard parameters are obtained the same for both. But > for my structure Ti1 and Ti2 and Ti3 have different u values. If you obtain different U values for Ti1, Ti2, and Ti3,

Re: [QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation

Dear Dr. Abbasnejad, Try this: ./configure FC=mpiifort --with-scalapack=intel CC=mpiicc MPIF90=mpiifort F90=mpiifort F77=mpiifort Best, Mohammad Shiraz Uni On Sun, Aug 30, 2020 at 2:31 PM Mohad Abbasnejad < mohaddeseh.abbasne...@gmail.com> wrote: > Dear QE users, > > I am trying to install

[QE-users] problem in Raman tensor calculation

i have run the calculation for Raman tensor and have obtained the output file as given below. But raman tensor given in this output file is not the same as we see in papers. so how to extract raman tensor for raman active modes from this output file. Program PHONON v.6.4.1 starts on 30Aug202

[QE-users] Potential energy estimation and thermodynamic integration in Quantum Espresso

Dear developers and users, How the potential energy of ions can be estimated in Quantum Espresso? This value is used in calculation of ion dynamics in molecular dynamic simulation using cp.x program or in the interface to i-PI software. In the later case the QE source code is patched, however

Re: [QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation

Dear Mohammad, Thanks alot. I could compile it by setting the option to "mpif90". However, after using the "make all" command, I received the following message and the program stopped working. Any help would be appreciated. mpif90 -O3 -g -cpp -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef -I/opt/Sourc

Re: [QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation

Dipole moment correction is needed when you have a periodic system, because periodicity can create an artificial electrostatic potential. If you have your sistem at the bottom of a supercell (periodic system) and the vacuum space is ubicated at only one side of your system, the periodicity creates

Re: [QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation

I have been using the same version of the intel compiler + mpif90 until a few days ago (I just upgraded to 2020.2.254) with no problems. Intel compiler + mpiifort also works, when properly installed. There is a report of the same error, see my comments at the end of https://gitlab.com/QEF/q-e/-/iss

Re: [QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation

Thank you very much for your help. I will learn a little more and will try your suggestion. Implementing a dipole correction is a little complex and yes I agree with you that if experts here could help everyone new here regarding this. I was trying to find the electric potential plot as described

Re: [QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation

Dear Dr. Abbasnejad, Check the make.inc file: . . MPIF90 = F90 = CC = F77= All of the compilers should be taken from the same source (I mean intel parallel studio, not gcc, cc, or gfortran). Best, Mohammad Department of Materials Scie

Re: [QE-users] Error in routine davcio (10)?

I am quite sure that restart under normally encountered conditions works, although I cannot rule out that it may fail in some particular cases. Apparently the *.wfc files produced by the code when stopping cleanly for time limit are not there. You should have a look at the output of the previous ru

Re: [QE-users] Error during diagonalization (memcpy, zhegvdx_gpu) in nscf with many bands (GPU )

Dear Sara, I'd suggest checking the following: 1. verify that the serial eigensolver is used (it's written at the beginning of the output); 2. use the latest version (6.6a1) that will correctly report problems with memory allocations during the iterative diagonalization. Could you please also

Re: [QE-users] [QE-user] Need of a dipole correction for a surface calculation

This link will I’ll explain dipole correction  https://blog.virtuallab.co.kr/en/2019/10/10/20-dipole-correction-an-offsetting-effect-of-the-artificial-electric-field/   Sent from Yahoo Mail for iPhone On Friday, August 28, 2020, 11:35 AM, Yuvam Bhateja wrote: Hello everyone, I am new in the

[QE-users] H2 molecule moves away from surface during relaxation

Dear AllI’m studying perpendicular  adsorption of H2 molecule,  After relaxing H2 molecule + Ni5P4 slab , i found that H2 molecule moved away from the surface by 3 Angstrom, initially it was 1 A far from surface Any explanation for this ? Sent from Yahoo Mail for iPhone _