Re: [QE-users] unknown cell_dofree ibrav error while vc-relax

Thank you for helping me! My current version is QE 6.3, so I asked to my cluster admin to install newest version. From: users on behalf of Paolo Giannozzi Sent: Friday, May 31, 2019 3:51:44 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] unknown

Re: [QE-users] No symmetry found

On Mon, Jun 3, 2019 at 12:22 PM Offermans Willem wrote: > Is centering ( symmetrical with respect to z=0) of the supercell a general > requirement? > no it's not -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone

Re: [QE-users] No symmetry found

On Mon, Jun 3, 2019 at 11:01 AM Offermans Willem wrote: > My palladium slab model has an inversion center [...] > pw.x program is not able to detect and to use the symmetry (inversion > center). > this has been explained no less than 1001 times. Please see here:

Re: [QE-users] No symmetry found

Dear Oleksandr and QE friends, Is centering ( symmetrical with respect to z=0) of the supercell a general requirement? I do recall that I build up a Pd(111) slab, the same way as I did for the Pd(533) slab. In the Pd(111) case, I didn’t apply centering and the program (pw.x) was still able to

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

Hi Lorenzo, Thanks for the tip. Unfortunately, in this case it doesn't seem to help. Best, Michal On Mon, 3 Jun 2019 at 08:55, Lorenzo Paulatto wrote: > > I read in the FAQ that this could be caused by bad pseudopotentials. I > > used norm-conserving pseudos from PseudoDojo, obtained for PBE.

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

Dear Michal Yes, it is. But do not expect extremely smooth convergence... AFAIK you must recompile QE with link to a not so old version of libxc to use SCAN. HTH Giuseppe Quoting Michal Krompiec : Dear Paolo, Thanks. The same calculation works perfectly fine with PBE, revPBE and PBEsol.

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

Dear Paolo, Thanks. The same calculation works perfectly fine with PBE, revPBE and PBEsol. Is SCAN less nasty than TPSS in your experience? Best, Michal On Mon, 3 Jun 2019 at 08:05, Paolo Giannozzi wrote: > Very likely your error is caused by meta-GGA, not by pseudopotentials (try > the same

Re: [QE-users] No symmetry found

Dear Willem It is likely due to the fact that the slab in your supercell is not centered, i.e. your atoms coordinate along z axis spans from 1.14 to 12.54. I believe that if you want the code fo find inversion symmetry correctly you need it to be symmetrical with respect to z=0, i.e. it

[QE-users] No symmetry found

Dear QE friends, I’m calculating stepped Pd surfaces (Pd533). My palladium slab model has an inversion center. I define one half of the atoms and generate the other half by using the inversion center. The input and only part of the output file is given below. pw.x program is not able to

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

I read in the FAQ that this could be caused by bad pseudopotentials. I used norm-conserving pseudos from PseudoDojo, obtained for PBE. Is it why my calculation failed? If so, how do I generate (or where do I find) pseudos for TPSS? Dear Michal, from my limited experience, meta-GGA functionals

Re: [QE-users] dilectric constant

I think the issue is discussed in some detail in Phys. Rev. B 94, 085415 this is implented in pw.x, ph.x, q2r and matdyn by setting assume_isolated="2D", see also the manual: '2D' : Truncation of the Coulomb interaction in the z direction for structures periodic in the x-y plane.

Re: [QE-users] norm-conserving pseudopotentials for TPSS?

Very likely your error is caused by meta-GGA, not by pseudopotentials (try the same calculation without meta-GGA). TPSS is especially nasty. Paolo Il sab 1 giu 2019 23:48 Michal Krompiec ha scritto: > Hello, > I tried calculating a SiO2 slab with some adsorbate (optimized with PBE > using PAW)