[QE-users] ibrav (QE)

of electron. SEEN that if you put the input of ibrav = 0 or that of ibrav = 3 on xcrysden it gives you a well-formed centered cubic structure. Thank you Sally ISSA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users

Re: [QE-users] ibrav (QE)

Thank you for your answer. No they are not the same, you fint here in attachement that when i use ibrav=0 and I define the cell parameter for sur, I find this fillings with this same range of x. Thank you Sally ISSA From: users on behalf of Lorenzo Paulatto

Re: [QE-users] ibrav (QE)

. From: users on behalf of Paolo Giannozzi Sent: 03 March 2021 15:51 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] ibrav (QE) Please plot them with the same x and y ranges and dimensions. On Wed, Mar 3, 2021 at 2:34 PM sally issa mailto:sally.is

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

I have the same calcul with 128 atoms, sometimes it appears this error but I change the K mesh or the periodic condition are not good one. What you use for k point? On 4 Mar 2021, at 09:57, Pooja Vyas wrote:  Dear users, I have an input script (scf1.in attached below) of CaO

[QE-users] Prefix.save

Dear users, I try to calculate the density of state (DOS) but sometimes I find that the wfc files are not located inside prefix.save folder. But I find that wfc files are generated outside with prefix.mix That is correctly detected by QE or no? thank you in advance Sally ISSA

Re: [QE-users] Why is my VC-RELAX not showing converged result?

Hey! I suggest you to put in section: etot_conv_thr =1.d-4 # this one for convergence threshold on total energy for ionic minimization forc_conv_thr=1.d-3 #the same thing but convergence threshold on forces U can put also in section Conv_thr = 1.0e-6 Mixing_beta=0.2 Mixing_mode = “plain”

[QE-users] Temperature effect

Hello, I want to study the effect of temperature on the mechanical properties pure metal element and metallic alloy like elastic constant, energy formation of defects … I have been calculated it at the ground state at 0K. Can anyone suggest me which expression of Q.E. need to do this

Re: [QE-users] users Digest, Vol 175, Issue 20

Hello, Do you try with cell_parameters Cubic (P) ? 1.675751271 0. 0. 0.1.675751271 0. 0.0.1.675751271 Or you want cubic (I)? Usually the number of k points grid is related to the size of the box you are working with. In your case you are working

Re: [QE-users] Medium-entropy materials

Hi, I am calculating the medium entropy alloy (NbTiZr) with QE with 54 atoms and more. I use etot_conv= 1.d-4 and force_conv=1.d-3, conv_thr=1.0e-6 and mixing_beta=0.7, degauss=0.015 U can try if you want! But I relax my system, the last iteration is scf and I obtain a good convergence! Best

[QE-users] Orthorhombic unit cell

Good morning all, Is there anyone have worked with orthorhombic cell? I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y, 3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4). With wyckoff position (4c). I don’t have idea how define y. Do you have suggestions ? Thank you