[CPMD-list] Problems defining ending times etc.

[Michael Hawlitzky]

Dear  CPMD-users,

When using CPMD on my Input file which I have quoted after this text, I 
encounter the problem that the program seems to ignore the definition of 
the frequency of writing out data, and esp. the ending time of the 
simulation.

I thought that the options MAXSTEP and STORE define the ending time and 
the write out frequency of the restart files, resp. But in fact after 
500 steps the simulation is still running and no other files have been 
created than GEOMETRY, GSHELL and GEOMETRY.xyz (which are created at the 
beginning of the run).

Could anybody help me with this problem? Thanks in advance,
Michael Hawlitzky


#  RESTART LATEST WAVEFUNCTIONS COORDINATES ACCUMULATORS VELOCITIES
#
#  KLEINMAN_BYLANDER
#
&CPMD
  MOLECULAR DYNAMICS
  INITIALIZE WAVEFUNCTIONS ATOMS
  CENTER MOLECULE OFF
  KOHN-SHAM ENERGIES OFF
  QUENCH BO
  TIMESTEP
   3
  TEMPERATURE
   3100
  TEMPCONTROL IONS
   3100 80
  TEMPCONTROL  ELECTRONS
   0.01 1.0
  MAXSTEP
   200
  EMASS
   1100.0
  DUAL
   4
  STORE
   50
  RESTFILE
   2
  TRAJECTORY SAMPLE
   1
  MOVIE
   10
&END

&SYSTEM
 ANGSTROM  # Units for atomic positions and Cell size
 SYMMETRY  # cubic periodic boundary conditions
  8
 CELL # a  a/b a/c   cosa cosb cosc
  10.389  1  1  0  0  0
 CUTOFF
  75.0
&END

&ATOMS
*Ge-MT-BLYP-NLCC.psp  KLEINMAN_BYLANDER
LMAX=P
20
10.2309619935557  2.24013752991853  2.74117454605157
8.98411281032944  3.76746539137866  0.0249278516517743
4.69132391436502  3.92551006385695  3.40769310713321
0.98600004312607  6.22586636012791  0.122561630985260
5.71836599354328  4.50171068132673  0.181880051847781
2.76684245171828  3.55440545586684  9.55707549059228
6.79416881151116  0.91150772099614  6.39430625276517
1.79565526437242  8.90963975522430  9.39151776342931
5.71710643176909  9.39468787457578  1.23240428408590
10.0274203091042  10.3879200521586  6.97316675031386
3.48107085409666  7.13778141736257  2.68083321334490
7.65099845217365  0.077321781464234  3.45388437325599
3.00567181264869  1.52232920810289  2.12863821189479
5.11569851955175  9.04661098030339  8.42587528129445
0.49325080634279  3.00005129040692  7.71357940059035
9.91463678345913  5.13925680870307  5.22482554035052
5.26531025611805  6.18828116739993  8.02123356861802
9.91760920789132  8.09812908044320  4.31036961267772
6.93682006244632  4.03641736939281  5.99263530404511
1.71103930737935  9.82974494204533  2.44393870390330


*O_MT_GIA_BLYP  KLEINMAN_BYLANDER
LMAX=P
40
2.38290699175273  2.71359719243478  0.801070560142205
3.74381320745770  5.58992428590523  3.39210378361544
10.3483125563688  1.62700771830701  6.24484703160610
6.69346235410913  0.87308114561032  4.67278483190428
8.16666271591485  8.78654504251254  4.07887571335522
6.08112280511783  7.73739868170545  7.68286207590923
6.07510866946267  4.84865358314640  7.30471213055613
3.30172580956213  8.68985131045680  8.65657895545190
1.99083984328141  2.65255292852893  8.28780843260222
9.77259274007937  2.52969122079708  1.03758551663091
10.2114970907838  3.60352185423919  3.82193545883199
6.96451632418329  10.2640782491384  1.87947048684094
7.30425024578138  3.91087170466234  10.1911562696341
0.58476936478056  7.60800912910842  9.57089316143564
10.1991134169248  8.62239901383592  6.16945898511749
5.93852978852207  9.25498793078470  9.87801397391021
5.64747830178208  3.99791731508147  4.73199900114780
10.2109010649065  6.43174455197998  4.10551461533019
1.95723403635711  9.63819089838433  0.720219330207004
9.07276386654675  1.05514421628378  3.19719009399737
0.38989158931704  4.33786623158558  6.50734333025446
3.66188936275834  2.42282496038092  3.48593546798630
0.61389299779294  10.0241286443495  8.53645704144670
1.43773944467393  1.12004374035687  2.94252735212135
5.16029719850783  5.82603611635875  9.69293016745478
8.20063287375033  5.04735156457443  5.42179560341680
0.34614487107698  8.81161907952966  2.89762535173258
3.63540010679722  6.20402884189327  7.19465443941048
4.23107046504472  0.45492905634027  1.54601975479307
5.69050130468192  0.0890332408345004  7.43148380164392
9.75799325883711  5.21169755103834  0.552751843499343
9.53590082875610  3.51733372539703  8.69321991867171
2.49023340261693  6.63781140121635  1.20543815399678
5.63462771162479  3.80968726495336  1.94262498698917
2.88047865604240  8.80487375340869  3.29670567265320
4.53909720174818  3.21454021444742  9.74967405125233
7.46202140614635  2.43008793729656  6.80173065747694
1.82486946296683  4.90095498725833  9.72904444576411
8.29432261565364  10.3860256764164  7.39530476836511
4.85246592634677  8.07326710091869  1.97974335632211

ISOTOPE
 72.61
 15.9994
&END

&DFT
  FUNCTIONAL BLYP
&END


-- 
Dipl.-Math. Michael Hawlitzky
Institut für Physik, Universität Mainz
Staudingerweg 9, Raum 01-517
55099 Mainz
Tel.: (+49)6131-3925158
Fax:  (+49)6131-3925441