[CPMD-list] problem with test run

[dyyang]

Dear all:
I will be appreciate any body can teach us the following question.

A. We have tried to test H2O single molecule in out deck XP1000 machine.

The input file of our pseudopot. is
&ATOM
    atom=O
    core=1
    valence=2
    lda = BLYP
    gcx = BECKE
    gcc = LYP
    states
    1    S    2.
    2    S    2.
    2    P    4.
    MARTINS
    WAVEFUNCTIONS
 channels 3
 0  0.70  0.0
 1  0.80  0.0
 2  0.80  0.0
    rccore 0.50
&END

and our CPMD input is

&CPMD
    OPTIMIZE GEOMETRY
    HESSIAN DISCO
    CONVERGENCE ORBITALS GEOMETRY
     5.D-4 5.D-3
    GDIIS
     50
    STRUCTURE BONDS ANGLES DIHEDRALS
    ISOLATED MOLECULE
 &END
 &SYSTEM
   ANGSTROM
   SYMMETRY
    0
   CELL
    11.0  1.0  1.0     0.0 0.0 0.0
   CUTOFF
    50.
 &END
 &ATOMS
*O_bhs
  LMAX=P
   1
          10.761353    10.000000    8.485000    1
*H_bhs
  LMAX=S
   2
          10.761353    10.000000    7.525000    1
           9.856418    10.000000    8.805455    1
 &END
 &DFT
  OLDCODE
  GRADIENT CORRECTION BECKE88 LYP
  LDA CORRELATION LYP
  GC-CUTOFF
   1.0E-08
 &END
 &PROP
  PROJECT WAVEFUNCTION
 &END

What we obtained are
1. in XP1000 it takes over 16 hrs to run. I think it is not right.

2. By adjusting the cutoff rc in the pseudopot. input, we can improve
the angle of HOH to close to 104 degree, say 106 degree.
But no matter what we have tried, we always get the OH bond legth is
longer than 1.12 A. Can anybody teach me how to adjust
the bond length. When  I check the paper by M. Sprik, J. Hutter and M.
Parrinello, JCP105(1996)1142. Table I shows OH bond legth is ca. 0.97 A.

B.
   We also test Si surface by putting si atoms on a (100) surface. After
long run, the si atoms increase their distance and makes the lattice
structure disordered a little bit. We don't think we did it in a right
way. Can anybody suggest how to fix this problem.

 &CPMD
    MOLECULAR DYNAMICS
    RHOOUT
    MOVIE
    MAXSTEP
     500
    EMASS
     200
    TIMESTEP
      3
    TEMPERATURE
      300
    TEMPCONTROL IONS
      300  1
    NOSE IONS
      300   2000
    NOSE PARAMETERS
      4 4 4 6 15 2
 &END
 &SYSTEM
   SYMMETRY
    6
   ANGSTROM
   CELL
   29.0376   1.0000   0.4987    0.0 0.0 0.0
   CUTOFF
   13.
 &END
 &ATOMS
*Si_bhs
  LMAX=P
  112
          8.0000      3.0000      7.2429    1
          8.0000      6.8396      7.2429    1
          8.0000      4.9198      8.6004    1
   .........................................................
       17.5990     23.3736      4.7500    1
         17.5990     21.0223      4.7500    1
 &END
 &DFT
  FUNCTIONAL LDA
  LDA CORRECTION LYP
  GRADIENT CORRECTION BECKE88
  GC-CUTOFF
   1.D-7
 &END
 &PROP
  PROJECT WAVEFUNCTION
 &END


C.  I red one of paper by N.L. Doltsinis and D. Max, PRL,88(2002)166402.
They said that non-adiabatic CPMD is implemented in CPMD3.4. Can anybody
tell me which part of manual we can find it?

D.
Can people run CPMD with localized initial charge distribution. For
example, if we obtain a localized electron distribution from gaussian98
and then use it as an input distribution to see how these charge flows
out or transfered. How to do it?

Best regards.

--------------------------
Sincerely Yours

 Dr.  Dah-Yen Yang

Institute of Atomic and Molecular Science
Academia Sinica, Taipei, Taiwan

Tel:886-2-2366-8239
Fax:886-2-2362-0200
E-mail:dyyang at po.iams.sinica.edu.tw
http://www.iams.sinica.edu.tw/lab/dyyang/indexa.html