[Pw_forum] ld1.x and virtual.x compatibility

[Marino Vetuschi Zuccolini]

Hello to all,

I would like to mix some species (i.e. Al-Si) trying to create (if necessary) some modified PP starting form input files distributed in pslibrary.

I generated the Al PP with the input below with ld1.x of 5.0 release (but the same happens in 4.3.2) and I used it in virtual.x, but after an error I compared the new one Al PP file with one distributed with espresso (and converted from Vanderbilt format). 
The structure of the <PP_*> sections are clearly different. Thus the question is, virtual.x is usable with the PP generated by ld1.x and with these keywords? Do I must convert it in an old format (less probable, I think)?

Thanks in advance

m.


 &input
   title='Al',
   zed=13.0,
   rel=1,
   config='[Ne] 3s2 3p1 3d-2.0 4f-2.0',
   iswitch=3,
   dft='PW91',
   rlderiv=2.9,
   eminld=-2,
   emaxld=4.0,
   deld=0.02,
   nld=3
 /
 &inputp
   pseudotype=3,
   file_pseudopw='Al.pw91-n-rrkjus.UPF',
   author='ADC',
   lloc=2,
   which_augfun='PSQ',
   rmatch_augfun=1.8,
   nlcc=.true.,
   tm=.true.
 /
5
3S  1  0  2.00  0.00  2.00  2.20  0.0
3S  1  0  0.00  6.20  1.40  2.20  0.0
3P  2  1  1.00  0.00  2.00  2.10  0.0
3P  2  1  0.00  6.20  1.40  2.10  0.0
3D  3  2 -2.00 -0.30  1.90  1.90  0.0

*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry

DIPartimento per lo studio della TErra e delle sue RISorse - Università  di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy