[CPMD-list] VDB + NLCC works for B, not Al

[Philip Shemella]

Hi All, I am attempting to use aluminum in a calculation and I'd like to
use Al_VDB_PBE_NLCC.psp which I downloaded from the CPMD site.

Can someone test the input file below for Al and B and see if they work?
  I am able to get it to run for boron (same PP file type & input file),
but but for Al it seems that CPMD can't read the PP file...  I haven't
changed either PP file in any way.

Below are the input file, the bottom of the failing output, and the top
of both PP files.

Thanks, Phil


================================================================
Input file (just need to change pp location and then B_VDB_PBE_NLCC.psp
for the boron case):
================================================================
&CPMD
   OPTIMIZE WAVEFUNCTION
   CONVERGENCE ORBITALS
    1.0d-5
   MIRROR
   LSD
&END

&SYSTEM
   ANGSTROM
   SYMMETRY
   1
   CELL
   5.0 1.0 1.0 0.0 0.0 0.0
   CUTOFF
   40.0
   MULTIPLICITY
   2
&END

&ATOMS

*Al_VDB_PBE_NLCC.psp FORMATTED NEWF
   LMAX=D
   1
  0.0 0.0 0.0

&END

&DFT
   NEWCODE
   FUNCTIONAL PBE
&END

================================================================
Bottom of output and standard output for Al case:
================================================================


  EXCHANGE CORRELATION FUNCTIONALS
     LDA EXCHANGE:                                            NONE
     LDA XC THROUGH PADE APPROXIMATION
     S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
     GRADIENT CORRECTED FUNCTIONAL
     DENSITY THRESHOLD:                                1.00000E-08
     EXCHANGE ENERGY
        [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
     CORRELATION ENERGY
        [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]

  ***     DETSP| SIZE OF THE PROGRAM IS    2104/  74664 kBYTES ***
forrtl: severe (59): list-directed I/O syntax error, unit 22, file
/borg/shemep/pplib/Al_VDB_PBE_NLCC.psp
Image              PC                Routine            Line
Source
borg_cpmd.x        0000000000D8834B  Unknown               Unknown  Unknown
borg_cpmd.x        0000000000D86712  Unknown               Unknown  Unknown
borg_cpmd.x        0000000000D55CA8  Unknown               Unknown  Unknown
borg_cpmd.x        0000000000D1F50F  Unknown               Unknown  Unknown
borg_cpmd.x        0000000000D1F178  Unknown               Unknown  Unknown
borg_cpmd.x        0000000000D3B5EE  Unknown               Unknown  Unknown
borg_cpmd.x        00000000006B47E0  Unknown               Unknown  Unknown
borg_cpmd.x        0000000000437EC2  Unknown               Unknown  Unknown
borg_cpmd.x        00000000004359F9  Unknown               Unknown  Unknown
borg_cpmd.x        00000000004047D5  Unknown               Unknown  Unknown
borg_cpmd.x        00000000004042EB  Unknown               Unknown  Unknown
borg_cpmd.x        00000000004042AA  Unknown               Unknown  Unknown
libc.so.6          00000030BA51C3FB  Unknown               Unknown  Unknown
borg_cpmd.x        00000000004041EA  Unknown               Unknown  Unknown


================================================================
Top of both PP files:
================================================================

==> ../pplib/Al_VDB_PBE_NLCC.psp <==
     7    3    4    4    3    5
Al                     13.000000000    3.000000000    5.000000000
     2  893 -1.21889823202E+01
   300    2.000000000   -0.569827878
   310    1.000000000   -0.199333240
     3    1    0.900000000
     2    2  0.00000    3    8 10.00000
   9.00000000000E-01  9.00000000000E-01  9.00000000000E-01
     2
   1.76534165215E+00  1.76534165215E+00

==> ../pplib/B_VDB_PBE_NLCC.psp <==
     7    3    4    4    3    5
B_(US_d-loc)            5.000000000    3.000000000    5.000000000
     2  781 -5.68850587406E+00
   200    2.000000000   -0.693729290
   210    1.000000000   -0.265236819
     3    1    1.100000000
     2    2  0.00000    3    8 10.00000
   1.10000000000E+00  1.10000000000E+00  1.10000000000E+00
     0
   1.50000000000E+00  1.53000000000E+00