[CPMD-list] convergence perfect with OLDCODE, fails with NEWCODE

[Martin Konopka]

Dear CPMD developers and users,

I would like just to report that sometime the NEWCODE option (which is the
default) is not working while the OLDCODE one works fine in CPMD 3.9.1.
I found it when calculating wavefunctions of both O and S atoms in triplet
states. I was not able to achieve convergence with the NEWCODE.  I used
ultrasoft pseudopotentials from David Vanderbilt's web page. Below is my
NEWCODE input file. The succesful run used the same input file except that
the NEWCODE keyword was replaced by the OLDCODE one.


&CPMD
  RESTFILE
    2
  STORE
    100
  OPTIMIZE WAVEFUNCTIONS
  PCG
  CONVERGENCE ORBITALS
    1.0D-7
  CENTER MOLECULE OFF
  SPLINE POINTS QFUNCTIONS
    2001
  MEMORY BIG
  LSD
&END

&DFT
  NEWCODE
  GRADIENT CORRECTION PBEX PBEC
  GC-CUTOFF
    5.0D-5
&END

&SYSTEM
  SYMMETRY
    0
  POISSON SOLVER TUCKERMAN
  ANGSTROM
  CELL
    13.0D0  1.0D0  1.0D0  0.0D0  0.0D0  0.0D0
  TESR
    4
  CUTOFF
    25.0D0
  MULTIPLICITY
    3
&END

&ATOMS
*O.uspp BINARY NEWF TPSEU
  LMAX=D
   1
   5.8D0  5.5D0  7.1D0
&END


On the output I am getting enormous quantities like

 NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
   1  4.424E+05   6.544E+04     -15.263055    0.000E+00      3.04
   2  6.100E+06   1.889E+06      23.493112    3.876E+01      2.98
   3  4.057E+06   1.120E+06      23.215886   -2.772E-01      2.99
   4  3.780E+06   1.230E+06      23.008182   -2.077E-01      3.02

It persists when using the default optimization method or starting from
random wavefunctions.

Thanks for your attention to CPMD development.
Best regards
Martin Konopka.


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Dr. Martin Konopka             http://www.ccms.elf.stuba.sk/konopka.html
Department of Physics, CCMS                      tel: +421 (0)2 60291714
Slovak University of Technology (FEI STU)        fax: +421 (0)2 65411483
Ilkovicova 3, 812 19 Bratislava, Slovakia
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