Re: [QE-users] Dipole correction: electrostatic potential partially corrected

Thank you for your detailed explanation Regards, Pacome Ph.D. Candidate Computational Condensed Matter Physics University of Cape Town (UCT), South Africa ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

[QE-users] Spin-orbit coupling (SOC) calculation with ultrasoft pseudopotential (USPP) using QE?

As 0.874744421 -0.188007205 -0.104374866 K_POINTS {automatic} 09 09 09 1 1 1 Thanks Pacome *___* *_*Pacome NGUIMEYA Ph.D. Candidate Computational Condensed Matter Physics University of Cape Town (UCT), South Africa *“Be Yourself; everyone else is already taken.” * *Oscar Wilde

Re: [QE-users] qe-6-4: fs.x is not generating the file "prefix"_fs.bxsf

Dear Paolo, thank you for your assistant. Apart from the grid which was not uniform, there is something  I was doing wrong. In fact, one of the reasons fs.x was not  generating the .bxsf file was that I was running it in parallel.  After several unsuccessful attempts, I thought about running it 

[QE-users] qe-6-4: fs.x is not generating the file "prefix"_fs.bxsf

Dear QE users, I ran the scf and nscf calculation afterward I ran the fs.x program to calculate the Fermi surface. Everything worked except that the fs.x utility did not generate the file "prefix"_fs.bxsf supposed to contain the Fermi surface data. What could have prevented fs.x from generating

[QE-users] QE-6.1: problem with fs.x - from fill_fs_grid : error, cannot locate k point

Hi all, I tried to calculate the Fermi surface using the code fs.x but it crashed and I got this error message  task # 0  from fill_fs_grid : error #23  cannot locate  k point Before running that code, I ran the scf calculation followed by the nscf calculation. I

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

Okay I will try again. Thank you for your assistance Pacome ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

Dear Paolo, I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error message.  I moved back to QE-6.1 and I was able to calculate the DOS. I ran the SCF calculation first, followed by the NSCF calculation (with smearing, degauss value and shifted k-points 9 9 1) afterward I ran the

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

Dear Pietro, I ran the scf calculation follows by the nscf calculation with occupation='smearing', smearing and degauss (with QE-6.3.0).  I added  bz_sum = 'tetrahedra_opt' in the dos.x input file and I ran  it but, it crashed and I got the following error message  task # 0  from

[QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

0.385662500 0.492672865 As 0.505473527 -0.024253289 0.072978100 K_POINTS {automatic} 9 9 1 1 1 1 Regards, Pacome *___* *_*Pacome NGUIMEYA Ph.D. Candidate Computational Condensed Matter Physics University of Cape Town (UCT), South Africa *“Be Yourself; everyone else

[QE-users] Incompatible iflag/output_format when running pp.x calculation using QE v6.1.0

, fileout = '$PREFIX.rho3dgnu.dat', e1(1)=1.0, e1(2)=0.0, e1(3)=0.0, e2(1)=0.0, e2(2)=1.0, e2(3)=0.0, e3(1)=0.0, e3(2)=0.0, e3(3)=1.0, x0(1)=0.0, x0(2)=0.0, x0(3)=0.0 / Thank you Pacome *___**_* Pacome NGUIMEYA Ph.D. Candidate