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["Sergey Lisenkov" <proffess@yandex.ru>]

Dear abinit users and authors,

 I try to tes PAW pseudopotential for Al with ABINIT. I created PAW  data 
using ATOMPAW package with data provided by N. A. W. Holzwarth. I converted 
this PAW potential using atompaw2abinit code.

But when I run abinit code I got the next error:

== DATASET  1 
==================================================================


 iofn2 : deduce lmnmax  =   8, lnmax  =   4,
                lmnmaxso=   8, lnmaxso=   4.
 Unit cell volume ucvol=  1.0974400E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  18  18  18
         ecut(hartree)=     13.230   => boxcut(ratio)=   2.05194

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  15  15  15
         ecut(hartree)=      6.615   => boxcut(ratio)=   2.26154

 getcut : COMMENT -
  Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
  is sufficient for exact treatment of convolution.
  Such a large boxcut is a waste : you could raise ecut
  e.g. ecut=    8.458196 Hartrees makes boxcut=2

- pspatm: opening atomic psp file    Al.paw
 Paw atomic data for element Al - Generated by AtomPAW (N. Holzwarth)
  13.00000  11.00000  20050907                znucl, zion, pspdat
    7   11    1    0       350   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well

 Pseudopotential format is: paw3
 basis_size (lnmax)=  4 (lmn_size=  8), orbitals=   0   0   1   1
 Spheres core radius: rc_sph= 2.61000000
 3 radial meshes are used:
  - mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.13395E-04 BB= 0.35000E-01
  - mesh 2: r(i)=step*(i-1), size=1045 , step= 0.25000E-02
  - mesh 3: r(i)=AA*exp(BB*(i-2)), size= 388 , AA= 0.13395E-04 BB= 0.35000E-01
 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
 Radius for shape functions = sphere core radius
 Radial grid used for partial waves is grid 1
 Radial grid used for projectors is grid 2
forrtl: severe (59): list-directed I/O syntax error, unit 9, file 
/home/sergey/Tests/AL/Al.paw
Image              PC        Routine            Line        Source
abinis463          08BF9010  Unknown               Unknown  Unknown
abinis463          08BF8B08  Unknown               Unknown  Unknown
abinis463          08BC6DF9  Unknown               Unknown  Unknown
abinis463          08B92F94  Unknown               Unknown  Unknown
abinis463          08B93437  Unknown               Unknown  Unknown
abinis463          08BAF137  Unknown               Unknown  Unknown
abinis463          08BAE97F  Unknown               Unknown  Unknown
abinis463          087C67EC  Unknown               Unknown  Unknown
abinis463          087915EA  Unknown               Unknown  Unknown
abinis463          08783340  Unknown               Unknown  Unknown
abinis463          08065015  Unknown               Unknown  Unknown
abinis463          0805BCD0  Unknown               Unknown  Unknown
abinis463          0804F696  Unknown               Unknown  Unknown
abinis463          0804A6DD  Unknown               Unknown  Unknown
libc.so.6          4009CE80  Unknown               Unknown  Unknown
abinis463          0804A571  Unknown               Unknown  Unknown

What is missing in this PAW potential? I attached the complete log file, 
pseudopotential and input file for atompaw code.

 Thanks a lot,
 Best wishes,
  Sergey

Attachment: al.tar.gz
Description: Binary data