[Pw_forum] projector for local channel in ultrasoft pseudopotential

[Eduardo Ariel Menendez Proupin]

Hi Alaska,
I recently made a norm conserving Bi pseudo without the 5d semicore states.
This can be used with low cutoffs as the ultrasofts.
The 5d states has energy of -2.58 Ry, I have seen a recipe in the manual of
other code, that states over -3 Ry need to be included in the valence.
Hence, this pseudo does not fulfill this recipe and the transferibility must
be checked.
 You can check the transferibility making tests and comparisons with the
other norm conserving pseudos that are on the web site. You may also modify
the input to generate an ultrasoft that includes the 5d states. Change the
line "6D  3  2  0.00  0.00  2.60  2.6" by "5D , etc ".

 &input
    title='Bi ultrasofts pp',
    zed=83.0,
    iswitch=3,
    rel=1,
    dft='PBE'
    config='[Xe] 4f14 5d10 5f0 6s2 6p2 6d0',
 /
 &inputp
    pseudotype=2,
    upf_v1_format=.true.,
    file_pseudopw='Bi.UPF',
    lloc=1,
    nlcc=.true.,
    rho0=0.01,
    author='EMP',
 /
4
6S  1  0  2.00  0.00  2.40  2.40
6D  3  2  0.00  0.00  2.60  2.60
5F  4  3  0.00  0.00  2.40  2.40
6P  2  1  2.00  0.00  2.40  2.40
&TEST
   nconf=1,
   ecutmin=20.0,
   ecutmax=100.0,
   configts(1)='[Xe] 4f14 5d10 5f0 6s2 6p3 6d0',

Below is a summary of the cutoff study made with a ficticious BiO structure
bcc-like (Bi at a corner and O at the center of a cubic cell). You must make
your own study. I think it is safe to use a cutoff of  30 Ry, or 35 Ry if
you need to do variable cell relaxations or dynamics.

#alat   vol(a.u.) ecut(Ry)  total_E(Ry) P(kbar)
5.9995 215.9460 25 -50.64005577 -40.42
5.9995 215.9460 30 -50.65420993 21.02
5.9995 215.9460 35 -50.65484781 27.84
5.9995 215.9460 40 -50.65563353 27.21
5.9995 215.9460 45 -50.65607150 26.15
5.9995 215.9460 50 -50.65655203 26.54
5.9995 215.9460 60 -50.65685079 27.84
5.9995 215.9460 70 -50.65691919 28.3
5.9995 215.9460 80 -50.65703269 28.14
5.9995 215.9460 100 -50.65709652 28.48
5.9995 215.9460 110 -50.65709881 28.18
5.9995 215.9460 120 -50.65710837 28.33


Best regards,
-- 
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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