[QE-users] SCF energy tolerance of GGA+U for Er2O3

HiI used revpbe to optimize Er2O3 primitive cell. Everything is OK. Now, I need DFT+U for DOS and Band. SCF energy fluctuate as follows:=estimated scf accuracy    <  39.48681516 Ry estimated scf accuracy    <  62.66497979 Ry estimated scf accuracy    < 

[QE-users] ELPA 2018

Hi,1- Is there any help/manual for linking elpa 2018 with QE6.3?2- Is it possible to link them without GPU? I see that the make command search about cuda libraries. Thanks ___ users mailing list users@lists.quantum-espresso.org

[QE-users] Calculating the Effective Mass of Silicon

Dear All, I have been trying to calculate the effective mass of silicon from the curvature of LUMO of the silicon band structure along the Gamma - X direction. From the curvature, the effective mass is calculated by taking its inverse and multiplying it with the square of hbar. I have tried to

Re: [QE-users] read ions position from previous runs

One can use restart_mode='restart' together with startingpot='atomic' and startingwfc='atomic+random'... This will trick the code to use the positions but starting with the standard starting potential and wave functions. But be careful: the code also reads in other variables such as

Re: [QE-users] Fwd: Error in routine d_matrix_so running projwfc.x with SOC

Thank you for reporting this. It was a rather funny bug due to the way character variables are read by FoX (with the old format there was no such problem). There is a workaround available in the development version. You may also try the attached patch that hopefully fixes the bug for good. Paolo

Re: [QE-users] read ions position from previous runs

There is a variable "ion_positions" that could be used for the purpose you mention, but this is not currently implemented Paolo On Sat, Dec 15, 2018 at 10:05 PM Shenli Zhang wrote: > Dear QE users, > > I'm wondering if there is a way to just import atom's positions from a > previous run