Re: [QE-users] 回复: Is it necessary to do "vc-relax" with pw.x before doing CPMD with cp.x ?

the resulting/equilibrated trajectory follows the Boltzman distribution (independent of ionic mass). However, arbitrary choices of ionic mass certainly defeat the purpose if the goal is to extract dynamical properties. Hope that helps, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department

Re: [QE-users] 回复: 回复: Is it necessary to do "vc-relax" with pw.x before doing CPMD with cp.x ?

to consult a colleague familiar with ab initio simulations of iron oxides and iron surfaces to make these decisions. Best, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical Biology Cornell University From: users on behalf

Re: [QE-users] REGARDING ERROR IN HSE CALCULATION

Dear Priyanka, The error message means that you have an input variable name that is not recognized (i.e., "x_gamma_interpolation"). I think you probably meant "x_gamma_extrapolation" (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm474). Hope that helps. Best, Hs

Re: [QE-users] about the boundary in cp.x

not affect the correctness of the underlying electronic structure calculation. As such, it is not a problem per se; one can always post-process the trajectory to wrap the atoms back into the unit cell. Best, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry

Re: [QE-users] Is it necessary to do "vc-relax" with pw.x before doing CPMD with cp.x ?

electronic degrees of freedom and lead to fluctuations in forces). Nevertheless, detailed input/output information would be needed for more definitive comments. Best, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical Biology Cornell University ___

Re: [QE-users] how to download latest QE version?

Hi Lucian, The official git repo of QE is on GitLab instead GitHub. You can download the latest version (qe-7.1) without an account at: https://gitlab.com/QEF/q-e/-/tags Best, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical Biology Cornell University

Re: [QE-users] Stress values from vc-relax and scf are different, but why?

: ecfixed, qcutz, and q2sigma see: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm406 Hope that helps. Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical Biology Cornell University From: users on behalf of 杨腾 Sent

Re: [QE-users] relax : convergence NOT achieved after 80 iterations: stopping

ction (see vdw_corr<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm621>). Perhaps, it is the lack of this relevant non-covalent interaction that leads to difficulty in the convergence. Best, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical

Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

Thanks, Paolo! I also submitted a quick patch to the Gitlab repo for your consideration. -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical Biology Cornell University From: Paolo Giannozzi Sent: Monday, May 9, 2022 9:42 AM To: users

Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

: CASE( 'MBD', 'mbd', 'many-body-dispersion' ) 34- ts_vdw = .TRUE. 35- mbd_vdw = .TRUE. 36- ``` Please try vdw_corr = 'mbd' instead, and I will check if the documentation in the development version has been fixed. Thank you, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department

Re: [QE-users] Make problem on qe

if it will work out of the box on your machine, but it may be an alternative route. Best, Hsin-Yu -- Hsin-Yu Ko Postdoctoral Research Fellow Department of Chemistry and Chemical Biology Cornell University From: users on behalf of Paolo Giannozzi Sent: Wednesday, May 4