[CPMD-list] [Fwd: Fw: VDB on BlueGene]

[Philip Shemella]

Dear CPMD'ers,  Forgive the possible double post.

Brock is running into some problems with the B_VDB_PBE_NLCC.psp and 
corrected Al_VDB_PBE_NLCC.psp.    I think the error is actually not 
related to blue gene because it was reproduced on an AMD cluster.  The 
B_VDB_PBE_NLCC.psp works for BH3, a B atom, and other test cases.

Thanks, Phil Shemella
RPI

==============Original message text===============
From: Brock Russell <russeb4 at rpi.edu>
Date: Mon, 23 Jul 2007 9:03:43 EDT
Subject: VDB on BlueGene

Hello.

I am attempting to run a geometry optimization of a silicon and boron 
system on Blue Gene.  The only PBE pseudopotential for boron that I have 
is VDB.  I have not been able to successfully run the optimization, 
however.  I get the error message "PROGRAM STOPS IN SUBROUTINE RHOV| NO 
GROUPS ALLOWED [PROC= 120]".  Has anyone else encountered this problem 
and found a solution?  Below is my input file.  Thank you.

&CPMD
   OPTIMIZE GEOMETRY
   CONVERGENCE ORBITALS
    1.0d-6
   CONVERGENCE GEOMETRY
    1.0d-3
   MIRROR
   REAL SPACE WFN KEEP
   MEMORY BIG
   TASKGROUPS
   4
   LSD
&END

&SYSTEM
    ANGSTROM
    SYMMETRY
    8
    CELL
    15.44604 1.29483 1.29483 0 0 0
    CUTOFF
    60.0
    MULTIPLICITY
    2
&END

&DFT
   NEWCODE
   FUNCTIONAL PBE
&END

&ATOMS
*H_MT_PBE.psp KLEINMAN-BYLANDER
   LMAX=S
    48
     -0.601739631344      6.087628504715     -5.542406785273
     -2.646887735823      4.871738535216     -5.556326330436
...
      8.811454620704      1.560681735720    -10.632451505536
     12.672684841313      1.562379491434    -10.627786212344

*Si_MT_PBE.psp KLEINMAN-BYLANDER
   LMAX=D
    63
     -0.851095059925     -0.670949347743     -1.704606351653
      1.116030039990     -3.399230179248     -3.641686059825
      1.104390383716      0.682368765990     -5.562235088354
...
     10.433930271062      4.703038028393     -5.564567861554

*B_VDB_PBE_NLCC.psp FORMATTED NEWF NLCC
   LMAX=P
   1
    -0.815283967236     -2.044258752853     -3.619975649824

&END

Brock
RPI


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