Re: [QE-users] How to input SQS

Dear Dr. Sunil Kumar, Thank you for your reply. The SQS was built for a 4-atom equimolar HEA. For, example the atoms are: Ni, Fe, Cr and Co. Thanking you, Regards, Krishnendu > Message: 8 > Date: Wed, 26 Aug 2020 22:41:52 +0530 > From: "Dr. SUNIL KUMAR" > To: Quantum ESPRESSO users Forum >

[QE-users] Fw: slab doesn't converging

Dear all I am running a slab surface for Ni5P4 but it is not converging even after 106 iterations.Please review my input file shown below:, and tell me what is wrong with it     calculation   = "relax" prefix = '001_P_slab'    outdir = './outdir'    pseudo_dir = '/home/QE-test/pseudo/'

Re: [QE-users] ?==?utf-8?q? U calculation, different projection type

Dear Iurii; That is great news! Thanks! Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -- Email:mon...@uga.edu Phone: +1-215-906-23-92

[QE-users] [QE-user] Dipole correction with xdm correction

Hello experts, I want to apply vdw and dipole correction on my heterogeneous cell with Cr2O3 and graphene stacked along with 13 A of vacuum. I am employing vdw_corr="XDM" with my system and want to employ dipole correction too. I am using USPP with revPBE XC functional. I used the values of

Re: [QE-users] Wrong electron number in superposition of atomic charge densities

(Not-so-)Quick and dirty fix: run the atomic code for the Ti pseudopotential on the ground-state electronic configuration; replace the (pseudo-)atomic charge in the file with the one you get for the ground state. Only the starting charge will be affected. Paolo On Thu, Aug 27, 2020 at 5:28 PM

[QE-users] Wrong electron number in superposition of atomic charge densities

Dear QE experts, I recently perfomed a scf PBEsol calculation for Tb2Ti2O7 (attached the input file). I would like to plot the difference between the scf charge density and the superposition of atomic charge. For this purpose I used the PostProcessing tool (plut_num = 9). I expected

Re: [QE-users] ?==?utf-8?q? U calculation, different projection type

Dear Mona, > I understand your point about the accuracy of ortho-atomic projector; but the > stress and force calculations are not implemented in QE for this type of > projection. Is there any way to get around this? Now this is implemented in Quantum ESPRESSO 6.6. We have made developments