Dear QE experts As I already mentioned in previous messages, I notice to a problem in the calculation of delta rho. I convinced that it is not an issue of numerical accuracy. When I perform a calculation of delta rho with norm-conserving pseudopotential in NaCl I get that the sum of delta rho in the xsf file is: 202.356763363 while the sum of the absolute value is: 786.819282749. It is not seems like a numerical noise. I also check that it is in the order of 10% from the density. When I perform the same calculation with ultrasoft pseudopotential I get that the sum of delta rho in the xsf file is: -4.988217364 while the sum of the absolute value is: 102.279406346. I also notice that the number of points in the grid is different with the different pseudopotential even though the parameters: e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0, e3(1) =0.0, e3(2)=0.0, e3(3) = 1.0, nx=50, ny=50, nz=50 are the same. I try to run this code with zero density to see what is the atomic densities but I do not succeed to understand how to this. I also have this problem in other materials with other pseudopotential. It is possible that some pseudopotential do not fit to the calculation of delta rho (plot_num=9)? The input files are (for norm converving): pw input: &control calculation='scf', restart_mode='from_scratch', pseudo_dir = '/home/uriargaman/espresso-5.4.0/pseudo', outdir = '/home/uriargaman/tmp15711/', prefix='NaCl', tstress = .true., tprnfor = .true., / &system ibrav =2, celldm(1) =10.7789934208, nat= 2, ntyp= 2, ecutwfc = 80 / &electrons diagonalization='david' conv_thr = 1.0e-8 mixing_beta = 0.7 / &ions ion_dynamics= 'bfgs' / &cell cell_dynamics= 'bfgs' / ATOMIC_SPECIES Na 22.9898 Na.blyp-sp-hgh.UPF Cl 35.453 Cl.blyp-hgh.UPF ATOMIC_POSITIONS (crystal) Na 0 0 0 Cl 0.5 0.5 0.5 K_POINTS (automatic) 32 32 32 0 0 0
pp input: &inputpp prefix = 'NaCl' outdir = '/home/uriargaman/tmp15711/' filplot = 'delta_charge' plot_num= 9 / &plot nfile = 1 filepp(1) = 'delta_charge' weight(1) = 1.0 iflag = 3 output_format = 5 fileout = 'delta_rho.xsf' e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0, e3(1) =0.0, e3(2)=0.0, e3(3) = 1.0, nx=50, ny=50, nz=50 / Uri Argaman Ben-Gurion University Israel
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