Re: [QE-users] Regarding Relaxing atomic positions with version 6.8

Dear Konda, Try either diago_david_ndim = 4 or diagonalization = ‘cg’ HTH, == Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea

Re: [QE-users] pw2wannier90 issue

Dear Mayuri, Please try to use the tool ibrav2cell.x to convert the structure used in QE to that of Wannier90. You can find it from /PW/tools/ HTH, == Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu,

Re: [QE-users] Error in scf calculation of large number of atoms

Dear Pooja, Try to check your structure again. It does not look like a supercell, because you did not change the lattice constant accordingly. Best, == Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu,

Re: [QE-users] error in applying magnetic properties of ferrite based materials

Dear Mahsa, Try to set noncolin = .true. Best, == Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea minkyup...@ulsan.ac.kr +82-52-259-1473

Re: [QE-users] Discrepancy in matrix representations of symmetry between crystal and cartesian coordinates

:06 AM, 박민규 mailto:minkyup...@ulsan.ac.kr>> wrote: Dear all, I observed something strange in symmetry analysis. For example, if we run any calculation with space group Pm-3m (#221), all symmetries are written in the output. I excerpted some of them (see below). I used qe-6.6. My question

Re: [QE-users] Convergence Issues?

Hi Stephen, I recommend you to use the pseudopotentials listed here unless you have a special reason. And your K_POINTS seems too large. First try with 4 4 2 and increase them if you need. HTH,

Re: [QE-users] Regarding bands Calculation

It should be filband not fillband in your bands.x input. Best, Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea minkyup...@ulsan.ac.kr

[QE-users] Question marks (?) in band representations

Dear all, I observed that question marks (?) appear in the middle of band representations (see below). It seems similar problem occurs for the last band in some cases ( https://www.mail-archive.com/users@lists.quantum-espresso.org/msg31534.html ), but I can’t guess the reason for this case.

[QE-users] Discrepancy in matrix representations of symmetry between crystal and cartesian coordinates

Dear all, I observed something strange in symmetry analysis. For example, if we run any calculation with space group Pm-3m (#221), all symmetries are written in the output. I excerpted some of them (see below). I used qe-6.6. My question is following. For simple cubic system I expect crystal

Re: [QE-users] vc relax namelist error

Dear Dash, Please reverse the order of IONS and CELL namelist. IONS namelist should appear first. Best, Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea

Re: [QE-users] Internal Problem with K-Points?

Dear Stephen, I recommend you to use kmesh.pl script included in Wannier90. See Appendix A.1 of Wannier90 user guide for the usage. Best regards, Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan,

[QE-users] Naming convention of PSlibrary pseudopotentials

Dear all, I have a small question. For example Ga in PSlibrary table, there are two pseudopotentials that share almost identical name: Ga.rel-pbe-dn-kjpaw_psl.1.0.0.UPF Ga.rel-pbe-dnl-kjpaw_psl.1.0.0.UPF I understand the meaning of “d" and “n” based on the explanation of QE website.

[QE-users] Sign convention of magnetization

Dear all, Just a quick question. I found this discussion about the sign convention of magnetization in the forum. https://www.mail-archive.com/users@lists.quantum-espresso.org/msg09578.html After this discussion, was the convention modified or does it still remain same? Best regards,

[QE-users] bands.x problem of nspin=2 calculation

Dear all, I found that if I run bands.x for nspin=2 case with -nk option, the first line of filband file for spin_component=2 disappears. It should look something like this nbnd= 72, nks= 191 / but this is missing. Then plotband.x cannot read filband file correctly. Since the same thing

Re: [QE-users] One bug of pw2wannier90 in parallel execution

iteria satisfied >>> Final Omega_I ** (Bohr^2) ==== Minkyu Park Research Institute of Basic Sciences, University of Ulsan, Republic of Korea On 9 Mar 2020, at 11:53 PM, 박민규 mailto:mi

[QE-users] One bug of pw2wannier90 in parallel execution

Dear all users, Although this might be already known, I want to report my observation in case someone has the same problem but cannot find any hint. I found that if nband (or nb) option is used in pw2wannier90 step, wannier90 incorrectly gives negative values for Omega_I which is positive