[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth

Dear Jayraj Anadani, As far as I remember yours AIMD calculation was for 54 Zr_Cu atoms which was in the form of a cluster inside vacuum in a box. But I guess the LAMMPS simulation is for a Supercell, that is, there is no vacuum. So, in case of AIMD the atoms see a surface while for the

[QE-users] [Webinar] Extracting Bonds from Bands: COHP and other Chemical-Bonding Tools via LOBSTER

Dear colleagues, We are excited to announce that Materials Square is hosting a free webinar. https://www.materialssquare.com/webinar. In this webinar, we invited *Prof. Richard Dronskowski *(RWTH Aachen University), world-class scientist specializes in Synthetic Solid-State Chemistry (Metastable

[QE-users] Role of alpha_mix flag in electron-phonon calculations

Dear users and developers, I am using QE v7.0 and trying to investigate the superconductivity of a 2D material. I have used the PBE pseudopotential from PSlibrary and took Kmesh 36x36x1. After vc-relax, the resulted forces and stress are: *Total force = 0.14 Total SCF

Re: [QE-users] nscf with Hubbard

I do not think Hubbard corrections are the problem here. A scf calculation contains several self-consistency iterations, each of which is less expensive than a similar non-scf calculations (either because strict convergence is not needed at the beginning of the scf procedure, or because the

Re: [QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?

Dear James, as the error message says forces are not implemented with lda_plus_u_kind = 1. perform the relaxation using lda_plus_u_kind = 0 (switching off spin-orbit) and then you use ldau_kind = 1 on the relaxed structure. Hopefully spin-orbit does not give a large contribution to forces and

[QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?

Dear ALL, How do I go about this? I am having the flags below and I am performing a relaxation on monoclinic SrIrO3: *lda_plus_u=.true. lda_plus_u_kind=1,Hubbard_U(1)=3.0 noncolin = .true. lspinorb = .true.* Unfortunately, the code is not happy. I am using versing 6.4.1 of the code. Below is

Re: [QE-users] The pencil decomposition option

Dear Professor Paulo Thanks for your response. -pd .true. is a command-line option of the code, not of mpirun, so: mpirun [options] pw.x -pd .true. [other options] >>> I have gathered that I misplaced the option. It works fine now. Regards From: Paolo

Re: [QE-users] The pencil decomposition option

Dear Lorenzo, Thanks for your quick response. i tried this: mpirun pw.x -pd.true. < 1Tppp-mos2.scfeq.in > scfeq.out and it worked perfectly fine. Regards From: users on behalf of Lorenzo Bastonero Sent: Wednesday, November 9, 2022 12:13 PM To: Quantum

Re: [QE-users] The pencil decomposition option

On 11/9/22 15:07, Elio Physics wrote:   there are processes with no planes. Use pencil decomposition (-pd .true.) How do I tell the code to use the pencil decomposition? I have tried adding -pd to the 'mpirun' an adding use_pd=.true. in the PW inout but in vain. -pd .true. is a

Re: [QE-users] The pencil decomposition option

Dear Elie, You were almost there! Try adding literally what is suggested, i.e. “-pd .true.” Best, Lorenzo Bastonero Inviato da iPhone > Il giorno 9 nov 2022, alle ore 15:08, Elio Physics ha > scritto: > >  > Dear all, > > I have been running some calculations on a supercomputer with some

[QE-users] The pencil decomposition option

Dear all, I have been running some calculations on a supercomputer with some constraints on the number of processors I can run QE. I am faced with the error: %% Error in routine fft_type_set (6): there are