[QE-users] Best Choice

Dear experts, I want to use the Quantum Espresso on HP Proliant server (64 core) with 3 separate 900GB hard drives and 128GB of RAM I intend to use the centos-streem and for the parallel environment, I intend to use the ifort compiler of Parallel Studio 2019. Have I made the right choice? Which

Re: [QE-users] Convergence with interstitials

Thank you for your quick attention. I added starting_magnetization to both atoms. It behaved similarly (attached). I didn’t remove from W and add to N. Should that factor in? I had to reduce k-points to 444111 as at 888111 memory requirement was crossing 250 GBs. Regards Tejas From: users On

Re: [QE-users] Convergence with interstitials

Dear Tejas, Did you test giving an initial magnetic moment to N instead of W? For example: starting_magnetization(2)= 0.5 Regards, Mostafa AUC ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list

Re: [QE-users] Convergence with interstitials

Thanks Mostafa, I tried both options, but continue to have convergence issues. I repeated the check with up to 8 x 8 x 8 k-points to some sense (but not to the threshold) of convergence (0.0x Ry at about 100 iterations), but larger than that the memory requirements overshoot > 256 GB). CG

Re: [QE-users] Question rgd. q grid for HSE calculations

Hello users, I was just wondering if anyone had any inputs on this: Using a 1x1x1 q grid for HSE calculations in the case of 'large non-metallic systems'. I would greatly appreciate any points or resources regarding this. Sincerely, Shivesh Sivakumar Graduate Teaching Assistant Materials Science

Re: [QE-users] About VDW potential

Semiempirical vdW corrections do not compute a vdW potential. For that you need nonlocal DFT functionals, activated by setting variable input_dft to some vdW-aware functional (e.g. vdW-DF, vdW-DF2). The nonlocal correction to the exchange-correlation potential is computed inside routine "nlc" but

Re: [QE-users] q2r error

On Mon, Feb 1, 2021 at 1:49 PM Hang Hu wrote: > > I/O syntax error, unit 1, file dmat.TiN1 > in file 'dmat.TiN1', look for missing spaces between numbers (.e.g: 0.-1. instead of 0. -1.) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,

[QE-users] q2r error

Hello, When use q2r.x I got the follow error trying to read the dynamic matrix file. I/O syntax error, unit 1, file dmat.TiN1 This is my ph and q2r input tr2_ph=1.0d-14, prefix='pwscf', amass(1)=47.867 amass(2)=14.007, outdir='/home/hanghu/scratch/TiN/phonon/reduce-q/'

Re: [QE-users] About VDW potential

If you want to "have an idea", then you should read the related literature... Variable: vdw_corr Type: CHARACTER Default:'none' See:london_s6, london_rcut, london_c6, london_rvdw, dftd3_version, dftd3_threebody,

Re: [QE-users] About VDW potential

Dear QE users I am new at QE. Can you please give me an idea about DFT-D3 calculation? Thank you in advance. Regards Hemant On Mon, Feb 1, 2021 at 2:56 PM 柯莫 wrote: > Hello Everyone, Good Afternoon, > I want to calculate vdw potential seen by electrons in monolayer 1 tmdc > due to charge

[QE-users] About VDW potential

Hello Everyone, Good Afternoon, I want to calculate vdw potential seen by electrons in monolayer 1 tmdc due to charge density on the 2nd layer and vice versa. For this non-local-correlation contribution to the potential points on the grid on the surface is needed. I check in the Quantum espresso