GAPW and GTH

[Harald Forbert]

Teo asked me to also post this here:

When calculating HCl with GTH pseudos, I get weird energies with
GAPW (positive total energy:  +11.6) whereas with GPW
it is reasonably bound at -15.5. Now if I turn on FULL_GAPW
it again gives sort of the same energy as GPW, but in both GAPW
cases the conserved quantity is not conserved - even in a few (5)
steps MD I get a change of 1e-3 whereas the corresponding
GPW calculation the conserved quantity only changes by 1.0e-7.
I did not do a longer MD with FULL_GAPW, but a similar
calculation with "normal" GAPW also blew up, so it's not just
a miscalculated conserved quantity.
Both GPW+GTH and GAPW with all electrons seem to work fine.
I used the GTH_BASIS_SETS and GTH_POTENTIALS from
the cvs tree and I pasted the input file below.

Am I doing something wrong, or is GAPW not fully working?
The same sort of setup works perfectly fine for a single water
molecule.....

&GLOBAL
  PROGRAM_NAME  CP2K
  PROJECT  gapw
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 5
    TIMESTEP 0.2
    TEMPERATURE 50.0
  &END MD
&END MOTION
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &QS
       EPS_DEFAULT     1.0E-14
       EXTRAPOLATION  PS
       EXTRAPOLATION_ORDER  3
       METHOD  GAPW
#       FULL_GAPW T
       MAP_CONSISTENT T
    &END QS
    &SCF
       MAX_SCF     100
       EPS_SCF     1.0E-7
       CHOLESKY F
       SCF_GUESS  ATOMIC
    &END SCF
    &MGRID
      CUTOFF 400
    &END MGRID
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
      UNIT ANGSTROM
    &END CELL
    &COORD
       Cl         0.9564675869       -0.4777215658        0.1818080168
        H        -0.1657168075        0.1752674377       -0.0159958272
    &END COORD
    &VELOCITY
        1.57689068E-05  2.13541290E-05  1.89890498E-06
      -2.92031628E-04  6.55172505E-05  1.82242571E-04
    &END VELOCITY
    &KIND Cl
       BASIS_SET TZV2P-GTH
       MASS     3.4968852720999998E+01
       POTENTIAL GTH-BLYP-q7
    &END KIND
    &KIND H
       BASIS_SET TZV2P-GTH
       MASS     1.0079469999999999E+00
       POTENTIAL GTH-BLYP-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL