[Pw_forum] fhi2upf.f90 and 'reasonable assumption' of nwfs=lmax_+1

[Brad Malone]

The solution seems to be to simply specify the higher states with zero
occupancy, in this case 4D,0

The pseudopotentials converted in this way seem to work fine.

Best,
Brad

On Mon, Nov 2, 2009 at 5:20 PM, Brad Malone <brad.malone at gmail.com> wrote:

> Hi, I'm trying to convert a Ga pseudopotential from FHI to UPF format. The
> pseudopotential was generated from the following FHI input file:
> --------------------
> 31.00  6  2  8  1.00 : z  nc  nv iexc rnlc
>     1  0   2.00      : n  l   f
>     2  0   2.00
>     2  1   6.00
>     3  0   2.00
>     3  1   6.00
>     3  2  10.00
>     4  0   2.00
>     4  1   1.00
> 2  t                 : lmax  s_pp_def
> 2  0.00  5.00  t     : lt  rct  et  s_pp_type
> --------------------
>
> I'm keeping the 3d states in the core, but treating it with a NLCC. Anyway,
> when I try to convert this file it asks me to specify the wavefunctions and
> occupancies. So I typed in
>
> Wavefunction # 1: label, occupancy > 4S,2
> Wavefunction # 2: label, occupancy > 4P,1
>
> However, the code asks for one more wavefunction, under the 'reasonable
> assumption' that nwfs = lmax_+1 (see below from fhi2upf.f90)
>
>>  ! reasonable assumption
>>   rel = 1
>>   rcloc = 0.0d0
>>   nwfs  = lmax_+1  <----
>>
>
> I imagine I'm missing something here, but why is this a reasonable
> assumption? Is not reasonable for me to pseudize only the valence 4s and 4p
> states in Gallium? Being unafraid of being called unreasonable, I changed
> this line to be "nwfs=lmax_" and entered in only my 4s and 4p wavefunctions
> (treating l=0 as the local component) and my pseudopotential was then
> generated "successfully". I then tried out this pseudopotential along with
> an As one that I also generated with FHI (and similarly hacked fhi2upf.f90
> to convert it) on a GaAs system and received the following error:
>
>>    from read_pseudo_nl : error #         1
>>      Reading pseudo file (BETA)
>>      from read_pseudo_nl : error #         1
>>      Reading pseudo file (BETA)
>>
>
> So it looks like something isn't working out here, and I wonder if it's
> this 'reasonable assumption' that I don't understand. Thanks in advance for
> any feedback or advice on this.
>
> Best,
> Brad Malone
> UC Berkeley
>
>
>
>
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