PAW pseudopotential for He in .paw format

[icez]

Dear all,

A PAW pseudopotential is available for He in xml format from the JTH table:
http://www.abinit.org/downloads/PAW2/JT ... index.html

Is it possible to convert the xml format to .paw ? Or is the .paw format for He available somewhere else? I am about to test another DFT code, but this code only takes the Abinit .paw files for the pseudopentitals.

[torrent]

Hi,

The JTH table is still in beta test (that the reason why input files are not provided).
Soon, a public revised version will be available.
And a converter (xml2abinit) will be provided. But it's not ready (currently under writing).

Anyway, I don't know which code you are using but you should think to adopt the XML format which will be the future default format in ABINIT (because it's common to several codes); it is likely that new features will be only available in this new format (f.i. Hartree-Fock).

[ftf-ahn]

Dear Marc,

I am using XML formats of PSPs downloaded from
http://www.abinit.org/downloads/PAW2
The prob is that abinit-7.6.2 seems to have difficulty reading the PSPs.
The output halts immediately after this:
------------------------------------------------------
-instrng : 23 lines of input have been read from file GaAs_3C_paw60_ecut6.in
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is PSPPATH/Ga.LDA_PW-JTH.xml
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is PSPPATH/As.LDA_PW-JTH.xml
- inpspheads : Reading pseudopotential header in XML form from PSPPATH/Ga.LDA_PW-JTH.xml
forrtl: severe (174): SIGSEGV, segmentation fault occurred
----------------------------------------------------------------------------
I do not get any log files either. I have checked the PSP files to make sure they were not corrupted.
Also as soon as I replace the old *.paw PSPs, it just runs fine.
I would be grateful if you could give me some advice...
Atefeh
P.S. I was looking for a way to convert XMLs to .PAW format.

[Jordan]

The input file for generating the PAW atmic data are available so you can download and install atompaw and change the input file to generate a "abinit paw" file.
For As :

Code: Select all

As 33                                       ! Definition of material
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 1500
4 4 3 0 0 0                                 ! Max. n per angular momentum: 4s 3p 3d
4 1 3
3 2 10.0
0 0 0
c
c
c
v
c
c
v
c
2                                           ! Max. l for partial waves basis
2.1 2.1 2.1 1.25                            ! r_PAW radius
y                                           ! Do we add an additional s partial wave ? no
0.5
n
y
1.0
n                                           ! Do we add an additional p partial wave ? no
n                                           ! Do we add an additional d partial wave ? no
custom polynom2 7 10.0 vanderbiltortho besselshape         ! Scheme for PS partial waves and projectors
2 -0.30 ultrasoft                                       ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
2.0                                         ! r_c matching radius for first  s partial wav
2.0                                         ! r_c matching radius for second s partial wave
1.8                                         ! r_c matching radius for first  p partial wave
1.8                                         ! r_c matching radius for second p partial wave
XMLOUT
default
2                                           [b]  ! output for abinit[/b]
default
END

[ftf-ahn]

Dear Jordan,
Thanks for your advice. I want to strictly use the xml psp (due to its finer quality).
So from what I understand from you, I have to take the xml parameters and generate its .paw counterpart-
So these paw formatted PSPs are the same xml PSPs only that they are in paw format?


Thanks for your attention.

[Jordan]

Yes everything is the same since the input file for generating the data is the same, just the format is different.
Actually, the example I provided to you will generate both xml and paw format.

Or you can also upgrade you abinit version to the last one (check the abinit.org website) and this will probably fix the reading issue with xml.