Re: [QE-users] neb bug?

On Sat, May 1, 2021 at 8:18 PM Aleksandra Oranskaia < aleksandra.oransk...@kaust.edu.sa> wrote: > > I am calculating neb (from qe-6.4.1) [...] Every few steps calculation > crashes with: [...] > Error in routine read_wfc (29): > cannot open restart file /scratch/./...save/wfc81 for r

[QE-users] HSE band structure QE6.3

Dear Users and developers, Recently, I want to calculate the HSE band structure of 2D Mxene. However, my model contains 62 atoms, and it requires 1000GB RAM, which is much larger than our server. (Our server is two nodes, 128 cores, 512Gb RAM). And my input file is as follows: &CONTROL calcul

Re: [QE-users] relaxation of a charged system

The energy of charged cells depends upon a rather arbitrary choice of the G=0 potential. If you compare the energies from CP with those from PW, you will notice that they are quite the same (once the factor 2 between Ry and Ha is taken into account!) for neutral cells, while they differ for charged

Re: [QE-users] neb bug?

> PS When replying please instruct on how I should reply back on a specific > topic. > If you checked the box to receive this mailing list in daily digests (it was not a "accept service terms" checkbox) you won't be able to reply to a specific mail. Sending a reply as a new email with the same

Re: [QE-users] HSE band structure QE6.3

Dear Liang Xiongyi You want to calculate a lot of k-points with EXX, and this is very expensive. Moreover, you are using a really low ecutwfc (I expect something around ecutwfc=80.0 for your pseudopotentials), which will make the calculation heavier. However, you should *definitely* use

Re: [QE-users] HSE band structure QE6.3

Dear Giuseppe, Thank your very much for your suggestions. LIANG Xiongyi From: Giuseppe Mattioli Sent: 2021年5月2日 17:56 To: users@lists.quantum-espresso.org Subject: Re: [QE-users] HSE band structure QE6.3 Dear Liang X

[QE-users] Regarding the calculation on spin and orbital moment

Hi users, As i have calculated the magnetic moment of a particular atom in my crystal structure, i could not distinguish the contribution of spin as well as orbital part in it. Where could I find the spin and orbital magnetic moment in the calculation? Regards, Soumyakanta Panda Research Scholar N