Re: [QE-users] Using symmetry in input structure description

Hello Michal, the pw.x code always uses symmetry to reduce the number of k-points, never to reduce the number of atoms. Whatever it does, it profusely writes to output (especially if you set verbosity='high'. regards -- Lorenzo Paulatto On Sat, 5 Dec 2020, 11:13 Husak Michal, wrote: > Hi > >

Re: [QE-users] phonon dos

Dear Sohail, Why don't you spare us some effort and tell us which error you actually get, instead of relying on guesswork? -- Lorenzo Paulatto On Sat, 5 Dec 2020, 12:59 Sohail Ahmad via users, < users@lists.quantum-espresso.org> wrote: > Dear QEusers, > I am using QE 6.5 and got dispersion cur

Re: [QE-users] Error in routine diropn (34): can't open a connected unit

This is never going to converge, it is diverging and quite fast actually. Check your system geometry and electronic properties (band structure, gap) Regards -- Lorenzo Paulatto On Sat, 5 Dec 2020, 17:50 Dr. K. C. Bhamu, wrote: > Dear Dr. Lurii > My phonon band structure was not converged in 1

Re: [QE-users] Error in routine diropn (34): can't open a connected unit

Dear Dr. Lurii My phonon band structure was not converged in 100 cycles. I am getting below message in last few iterations: Pert. # 1: Fermi energy shift (Ry) =-3.1160E+75-9.3536E+49 iter # 96 total cpu time : 40259.0 secs av.it.: 280.8 thresh= 1.000E-02 alpha_mix = 0

Re: [QE-users] phonon calculations and el-ph couplings

Dear Dr. Jibiao Li Hello, you are trying to reproduce the room-temperature superconductivity! You can compute lambda and omega_ln with matdyn.x (w/o lambda.x) And I strongly recommend to use the tetrahedron method as follows: scf.inp(pw.x input) &CONTROL calculation = 'scf' ,

[QE-users] number of iterations in phonon calculation

Dear QE users I am using QE6.5 while calculating Phonon, sometimes it doesnot get converge even after iteration # 100, How to increase "number of iterations" in input "ph.in" Best Wishes - Dr. Sohail Ahmad Department of Physi

[QE-users] attribute "ngw" and "igwx" in the wfc file of hdf5

Dear experts, I am making scratch it's working in the same way as bgw2pw.x. I have a question on the attributes for wfc file in hdf5 format. In the case multi processor run. I often see "igwx" is related with the dimension of "Miller Indices" and "evc". But sometimes "igwx" not equal to "ngw" wh

[QE-users] phonon dos

Dear QEusers, I am using QE 6.5 and got dispersion curve but it gives error in calculating phonon dos pls check input, if there is any error &input asr = 'simple', dos = '.true.', amass(1) = 51.99, amass(2) = 28.08, amass(3) = 58.69, flfrc = 'NiCrSi.fc', fldos = 'NiCrSi.phdos', nk1 = 8,

[QE-users] phonon calculations and el-ph couplings

Dear All, What's the right procedure to  obtain Tc of a crystal in QE? To calculate Tc, I followed the sequence in example 03 and successfully completed the run of example 03. However, when I turned to another material (see input below), i was stopped in the last step calculations using lambda.x

[QE-users] Using symmetry in input structure description

Hi I have a question to QE developers. The Material Cloud as well as BURAI gui generate QE files without information about the cell centering (Bravais lattic). As the result QE calculates with 2-4x more atoms than neccesary in the corresponding primitive non-centered unit cell ... Does it realy