[Pw_forum] problem with pp.x in the calculation of delta rho (plot_num=9)

[Uri Argaman]

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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