[QE-users] Plotting of spin resolved wave functions

Dear QE users, I want to plot the wave functions of spin-up and spin-down valence band maxima and conduction band minima in doped silicon nanoribbon. As has been plotted in Figure 2.c in the published work "Multi-functional spintronic devices based on boron- or aluminum-doped silicene

Re: [QE-users] QE_6.6 make error with hdf5

Make sure your hdf5 is compiled with the same compiler as what you are using for QE and the compiled library has Fortran support enabled. Ye === Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory On Thu, Nov 19, 2020 at 8:52

[QE-users] Phonon disperison calculations with nat_todo

Dear All, Is it possible to do phonon dispersion calculations with nat_todo option? I am only interested in adlayers adsorbed on a metal surface. May I do this with QE? Sinerely Dr. Jibiao Li, Department of Material Science and Engineering Yangtze Normal University Juxian Dadao 16#,

[QE-users] QE_6.6 make error with hdf5

Dear Sir This is in connection to my previous email. QE version 6.6 recognises the hdf5 library but when i try to execute make, I get below errors The system is redhat cluster. mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef -D__HDF5

Re: [QE-users] QE-6.5 with hdf5 library

This is in addition to my previous mail. QE-6.6 is recognising hdf5 lib but qe-6.5 does not. On Fri, Nov 20, 2020 at 11:06 AM rekha sharma wrote: > Dear Sir > I have recompiled the hdf5 with --enable-fortran > the bin dir is having h5cc and when I execute"h5cc -show myprog.c", it > prints > >

Re: [QE-users] QE-6.5 with hdf5 library

Dear Sir I have recompiled the hdf5 with --enable-fortran the bin dir is having h5cc and when I execute"h5cc -show myprog.c", it prints mpiicc myprog.c -L/home/rekha/soft/hdf5/lib /home/rekha/soft/hdf5/lib/libhdf5_hl.a /home/rekha/soft/hdf5/lib/libhdf5.a -lz -ldl -lm -Wl,-rpath

Re: [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option

Dear Omer, Sorry, I'm not familiar with the EMT calculator, please consult the ASE or the EMT forum. Just a hint: the Python World is undergoing greater earthquakes, watch out for Python, ASE etc... versions (you need to match all). As for your theoretical problem to solve, I believe that you

Re: [QE-users] error compile gipaw

Dear Sangho, you can try now. But before doing make gipaw, do rm -Rf GIPAW/ rm install/6.6.tar.gz and change line 14 of install/plugins_list from: RELEASE_VERSION := $(shell awk -F\' '/version_number/{print $$2}' ../Modules/version.f90 ) to: RELEASE_VERSION := $(shell awk -F\'

Re: [QE-users] wrong offset

Thanks for the indication. Would any pseudo of the ONCV_PBE collection give the same result? Would any norm-conserving pseudo behave in the same way? all hte best, José C. Conesa El 19/11/2020 a las 10:21, Paolo Giannozzi escribió: On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa

Re: [QE-users] Understanding Output of atomic_proj.xml

Projwfc.x computes "the projection of band states over atomic orbitals". If you just need atomic orbitals, it's not what you need Paolo On Wed, Nov 18, 2020 at 10:15 AM Didarul Alam wrote: > Hi Everyone > > For one of my projects, I need to calculate atomic wavefunction. For that, > I have

Re: [QE-users] error compile gipaw

I'm porting qe-gipaw to qe-6.6. I'm almost done. Later in the afternoon I will commit the chnages. D. On 11/18/20 5:04 PM, Sangho Chung wrote: Do you mean that installing QE v.6.5 will help to resolve this issue? Regards, Sangho ___ Quantum

Re: [QE-users] wrong offset

On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa wrote: > Error in routine offset_atom_wfc (1): > wrong offset > Which may be the reason? > V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ.

Re: [QE-users] wrong offset

Dear José, >V_ONCV_PBE_FR-1.0.upf This pseudpotential does not contain the atomic functions, I think, and that is why you have this error message. Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology