[QE-users] How to fix "ps-label wrong?" error in ld1.x code

[Giuseppe Mattioli]

Dear Kefan

I suppose the problem is here

> pseudotype=1

"1" indicates that you want a single-projector PP, as explained in the  
ld1.x manual

    Variable:       pseudotype

    Type:           INTEGER
    Description:    1 ... norm-conserving, single-projector PP
                          IMPORTANT: if pseudotype=1 all calculations are done
                          using the SEMILOCAL form, not the separable  
nonlocal form

                    2 ... norm-conserving PP in separable form (obsolescent)
                          All calculations are done using SEPARABLE  
non-local form
                          IMPORTANT: multiple projectors allowed but  
not properly
                          implemented, use only if you know what you are doing

                    3 ... ultrasoft PP or PAW


but you require multiple projectors

> 6
> 3S  1  0  2.00  0.00  0.75  1.55  0.0
> 4S  2  0  2.00  0.00  0.75  1.60  0.0
> 3P  2  1  6.00  0.00  0.85  1.40  0.0
> 4P  3  0  0.00  7.00  0.85  1.40  0.0
> 3D  3  1  3.00  0.00  1.00  1.55  0.0
> 3D  3  2  0.00  5.00  1.00  1.55  0.0

You may use this one that is in the psl database

cat > V.$fct-n-nc.in << EOF
  &input
    title='V',
    zed=23.,
    rel=$nrel,
    config='[Ar] 4s2.0 4p0.0 3d3.0',
    iswitch=3,
    dft='$gfun'
  /
  &inputp
    pseudotype=2,
    file_pseudopw='V.$fct-n-nc.UPF',
    author='TM',
    lloc=0,
    nlcc=.true.,
    tm=.true.
  /
3
4P  2  1  0.00  0.00  2.70  2.70  0.0
3D  3  2  3.00  0.00  2.35  2.35  0.0
4S  1  0  2.00  0.00  2.35  2.35  0.0
EOF

Or if you need 3s and 3p semicore states you can either try to  
generate a new PP using pseudotype=2 (not recommended) or use one of  
the ONCV PPs you find, for example, here

http://www.quantum-simulation.org/potentials/sg15_oncv/upf/

HTH
Giuseppe


Quoting 陈科帆 <victor-chenkefan at 163.com>:

> Hi there,
>
>
> I'm trying to use ld1.x to generate a Vanadium Norm Conserving  
> pseudopotential with atomic orbitals so that I can calculate density  
> of states with r2scan hybrid functional.
>
>
> I'm a beginer using ld1.x and now I'm encounting all different kinds  
> of error message. One of the most confusing error is "ps-label  
> wrong?" I'm not sure what is wrong with my input file.
>
>
> Here's my input file, it is based on the input file found in  
> V.pbe-spnl-kjpaw_psl.1.0.0.UPF on QE website.
>
>
> BTW, if there's any other method to walk around generating  
> pseudopotential myself, it is greatly appreciated.
>
>
> &input
> atom='V',
> dft='PBE',
> config='[Ar] 3d3 4s2 4p0',
> rlderiv=2.90,
> eminld=-4.0,
> emaxld=2.0,
> deld=0.01,
> nld=3,
> iswitch=3
> /
> &inputp
> pseudotype=1,
> nlcc=.true.,
> lloc=-1,
> rcloc=1.41,
> file_pseudopw='V.pbe-sp-rrkj.UPF'
> rho0=0.001
> /
> 6
> 3S  1  0  2.00  0.00  0.75  1.55  0.0
> 4S  2  0  2.00  0.00  0.75  1.60  0.0
> 3P  2  1  6.00  0.00  0.85  1.40  0.0
> 4P  3  0  0.00  7.00  0.85  1.40  0.0
> 3D  3  1  3.00  0.00  1.00  1.55  0.0
> 3D  3  2  0.00  5.00  1.00  1.55  0.0
>
>
> Thank you,
>
>
> Kefan
> Department of Materials Science and Engineering
> Sichuan University



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>