Re: [QE-users] Band structure with HSE

Hii, Please correct ndx3 to nqx3. Best wishes Rekha On Sat, Jul 4, 2020, 07:07 Antoine Jay wrote: > Dear all, > I would like to plot the band structure obtained with HSE. > I try the trick proposed by Lorenzo: adding the K points I want to plot > with weight 0 after the standard list of k

[QE-users] Band structure with HSE

Dear all, I would like to plot the band structure obtained with HSE. I try the trick proposed by Lorenzo: adding the K points I want to plot with weight 0 after the standard list of k points, but I get the error "wrong EXX q grid". Note that the first part of the list corresponds to an

Re: [QE-users] Smearing in metals - what are metals in the context of Quantum espresso - Reg

Dear Singaravelan, You can apply Fermi smearing to anything you want, just it won't always make sense. It is applied to calculations on metals (meaning "anything that has a band gap similar to or lower than kT"), see http://theossrv1.epfl.ch/Main/ElectronicTemperature for a detailed discussion.

[QE-users] Smearing in metals - what are metals in the context of Quantum espresso - Reg

Dear all, In the tutorial files, there is lists called occupations and we have options in that like tetrahedron, smearing etc. *Question:* *We can apply smearing in the case of metals right, then what are metals in the context of Quantum espresso.? * *is this D and f block elements alone or

Re: [QE-users] Convergence test for ecutrho - Reg

Correct, You must do a convergence test for all input parameters. Fix a larger value of ecutrho and do a convergence test for ecutwfc. Fix the final value of ecutwfc and then do convergence test for ecutrho. Best wishes Rekha On Fri, Jul 3, 2020, 16:45 singaravelan T R wrote: > Dear all, >

Re: [QE-users] Doubling the k points - Reg

Hii, I am not expert on QE but I can guide you here. How you can say that 4 4 4 0 0 0 is fit for your scf? In the same way you can decide for nscf. I usually do a convergence test for k-mesh with 2X+2, 2X+4,2X+6 and so on, where X is my starting mesh size, and see whether my required properties

[QE-users] Convergence test for ecutrho - Reg

Dear all, Say I am working with silicon, in that ,I have done the convergence test for ecutwfc and got the optimized ecutwfc. In tutorial files it is given ecutrho = 4(ecutwfc) is the default value. For USPP ecutrho is 8-12 times ecutwfc. *Question: how I can find which is better estimate of

[QE-users] Doubling the k points - Reg

Dear sir, For example say :Si. For that I have done the proper convergence test and my convergence says using my brain I am not doing blindly sir . It is 4 4 4 0 0 0 and is fit for the scf calculation. *My question is: For nscf calculation will I need to double the k points or not?* *Or there any

[QE-users] (no subject)

Dear Users im new in this QE, ill like know how to obtain a lattice parameters (a,b,c and beta angle) and atomic position in monoclinic structure in file.out , after used a ibrav=-12 in "vc-relax" . regards ___ Quantum ESPRESSO is supported by MaX

[QE-users] Getting error while reading UPF file on upftool qe

Dear QE Users and Developers, I have been trying to parse the soc psudopotential in upf format from upftool in QE. I use read_ps.f90 and read_upf.f90. I use this pseudopotential Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I

Re: [QE-users] supercell

Thanks for the reply . Can anyone share a user guide or tutorial of phonopy . which has working techniques of phonopy, how to define the structure, and how to obtain required parameters. On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto wrote: > > I make a supercell of dim 2 1 1 . But in the

Re: [QE-users] configure error: Could not find required libxc library.

Hi, Fabrizio Thank you so much. It works! Jibiao Li --Original-- From:"Fabrizio Ferrari"https://www.researchgate.net/profile/Jibiao_Li ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)

Re: [QE-users] configure error: Could not find required libxc library.

Hi Jibiao, please do this: 1-configure without any libxc flag; 2-go to the make.inc file in the main folder and add the various flags to DFLAGS, IFLAGS and LD_LIBS by following the comments inside; 3-compile as usual. This should answer to both your emails Best regards, Fabrizio On Fri, Jul 3,