Re: [QE-users] Structure with symmetry

Hi Lorenzo and Quantum Espresso friends, It does not in v.6.7MaX: $ grep -c group pd.pwo 0 $ grep -c "verbosity= 'high'" pd.pwi 1 Program PWSCF v.6.7MaX starts on 15Mar2021 at 9: 4:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulati

Re: [QE-users] Structure with symmetry

Well, it does in QE 6.7 $ grep group pw.out point group O_h (m-3m) (This is Silicon) Maybe it has been added since... -- Lorenzo Paulatto - Paris___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.

Re: [QE-users] Structure with symmetry

Hi Lorenzo and Quantum Espresso friends, I had verbosity=‘high’ in my input file, but I could not find anything about point group. Even now, the message about finding symmetry, as shown below, __disappeared__: ... Found symmetry operation: I + ( -0.5000 0. -0.) This is a supe

Re: [QE-users] Structure with symmetry

> > The last line says: "Symmetry operations form a group”. > > Great, which group is it? > > > > > > > It should be written on output if you use verbosity="high" -- Lorenzo Paulatto - Paris On Mar 19 2021, at 11:48 am, Paolo Giannozzi wrote: > On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem

Re: [QE-users] Structure with symmetry

On Fri, Mar 19, 2021 at 11:05 AM Offermans Willem wrote: The last line says: "Symmetry operations form a group”. > Great, which group is it? > routine find_symmetry finds only symmetry operations and checkst that they form a group. Which one, it is found later in a different routine. What you pr

Re: [QE-users] Structure with symmetry

Dear Giovanni, Lorenzo and Quantum Espresso friends, Thank you for your responses. It is very much appreciated. I was not aware of scan_ibrav.x or cell2ibrav.x, maybe the existence of these tools can be added to the warning message: ... Message from routine setup: using ibrav=0 with s

Re: [QE-users] Structure with symmetry

Oddly enoughm the scan_ibrav.x little program does not work in your case (I'm fixing it), but cell2ibrav does: $ PW/tools/cell2ibrav.x Enter the lattice vectors (one per line) 1.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 4.596194 Enter alat (or 'x' to skip if axis are in

Re: [QE-users] Structure with symmetry

maybe you could provide the input file for further check Giovanni > On 18 Mar 2021, at 14:34, Offermans Willem wrote: > > Hi Giovanni and Quantum Espresso friends, > > > Thank you for your response. It is very much appreciated. > > You are right, by specifying the unit cell in the following >

Re: [QE-users] Structure with symmetry

Hi Giovanni and Quantum Espresso friends, Thank you for your response. It is very much appreciated. You are right, by specifying the unit cell in the following way, the warning message disappeared. ... ibrav= 8 celldm(1)= 10.6279 celldm(2)= 1.5 celldm(3)

Re: [QE-users] Structure with symmetry

Here, a list of the ibrav values that you can choose https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm200 It seems that you have a simple orthorhombic lattice, that should correspond to ibrav = 8. Than you can specify the variables

[QE-users] Structure with symmetry

Dear Quantum Espresso friends, In most of my calculations, I’m dealing with metallic slabs, representing surfaces, derived from fcc metals, such as (221) or (533). In these calculations, I’m dealing with structures with symmetry. The single symmetry element is an inversion center. S_2 is the Sch