[QE-users] Restarting a hybrid calculation

Hi, Please, for those working in the ACE implementation. I tried to restart a non-gamma-only hybrid calculation with QE-6.2 and using USPP PAW datasets (okvan and okpaw == .true.). However, the code crashes because when the subroutine rotate_becxx (PW/src/us_exx.f90) tries to access becxx0 and it

Re: [QE-users] Getting convergence on a cell obtained from a cif using vc-relax

Dear Reinaldo, are you sure that these values of ecutwfc = 40 and ecutrho = 200 describe your system well? Probabily you should increase these values, in order to describe the transition metal atom (Cu) and the total energy (forces and pressure depends of the total energy). Try to converge the

Re: [QE-users] Getting convergence on a cell obtained from a cif using vc-relax

Dear Reinaldo I'm afraid there is no "strategy to systematically get convergence" for all kinds of system. Your system is a metal-organic molecular crystal, mainly kept together by strong dispersion interactions. Such interactions are totally neglected by the PBE functional you are

[QE-users] Getting convergence on a cell obtained from a cif using vc-relax

Dear folks, I usually help some experimentalist fellows from the Center I belong by calculating geometries, cell parameters, vibrational frequencies, electronic transitions, etc, of transition metal complexes. As the cif file is often available, I use it to create the input file for PWScf

Re: [QE-users] Mailman privacy alert

Le Dimanche 20 mai 2018 22h28, "users-boun...@lists.quantum-espresso.org" a écrit : An attempt was made to subscribe your address to the mailing list users@lists.quantum-espresso.org.  You are already subscribed to this mailing list. Note that the list membership is not public, so

Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

Dear Clarence Can we use the projwfx. to project the wavefunction from cp.x? I've no recent information, but it used to be tricky in some cases (e.g., DFT+U). Look first into the CPV/examples/Restart_example directory and perform simple tests by using something similar to your actual

[QE-users] 'Tot_charge = x' on surface calculations

Dear all, If I see it the right way, it is fundamentally wrong to use the 'tot_charge' argument from pw.x when performing calculations on surface slabs. Because using the 'tot_charge' argument will introduce a uniform Jellium background over the whole cel. For a surface slab with a vacuum

[QE-users] 答复: 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

Dear Paolo， Thanks for your reply. It that any simulation perform non-zero K wavefunction? Clarence 发件人: users 代表 Paolo Giannozzi 发送时间: 2018年6月1日 14:18:28 收件人: Quantum Espresso users Forum 主题: Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin

Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

On Fri, Jun 1, 2018 at 8:05 AM, LEUNG Clarence wrote: The wavefunction in cp.x is at 300K or at 0K? > Also OK (but not exactly on the ground state): the electron dynamics in CP is fictitious, it is not a real dynamics. > Can we use the projwfx. to project the wavefunction from cp.x? > yes,

[QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

Dear Paolo, The wavefunction in cp.x is at 300K or at 0K? Can we use the projwfx. to project the wavefunction from cp.x? Thanks very much. Clarence 发件人: users 代表 Paolo Giannozzi 发送时间: 2018年6月1日 13:46:41 收件人: Quantum Espresso users Forum 主题: Re: