[CPMD-list] Problem with Al pseudopotential

[Philip Shemella]

Hi Julen,

Also note in your input file you are using BLYP for O and H and PBE for Al.

*O_VDB_BLYP.psp   NEWF FORMATTED
*H_VDB_BLYP.psp   NEWF FORMATTED
*Al_VDB_PBE_NLCC.psp NEWF FORMATTED

&DFT
   NEWCODE
   FUNCTIONAL BLYP
&END


I think this is the source of your problem.  You'll have to choose 
either PBE or BLYP.

Best,

Phil