[CPMD-list] Error with TDDFT MD

[Yuming Sun]

Dear All,
   
  I am interested in the excited states of molecules and their dynamics properties in protein environments. I found that ELECTRONIC SPECTRA can be performed properly in QM/MM mode, but the following molecular dynamics calculations always give error like "PROGRAM STOPS IN SUBROUTINE TD_DAV| INFO DSYGV [PROC=   0]"
   
  my input file is:
   
  &QMMM
ARRAYSIZES
MAXATT 43
MAXAA2 510
MXEX14 4990
MAXHIH 1900
END ARRAYSIZES
TOPOLOGY
top.in
COORDINATES
coor.in
INPUT
input.in
LONG RANGE ELECTROSTATIC COUPLING
RCUT_NN
30.0
RCUT_MIX
30.0
RCUT_ESP
50.0
SAMPLE_INTERACTING
10
GROMOS
ADD_HYDROGEN
32
282 283 285 286 287 292 293 294 295 300
301 302 303 308 310 314
323 324 326 327 328 333 334 335 336 341
342 343 344 349 351 355
&END
  &CPMD
QMMM
MOLECULAR DYNAMICS BO
TDDFT
TIMESTEP
40
MAXSTEP
100
RESTART WAVEFUNCTION COORDINATES LINRES
COMPRESS WRITE32
&END
  &SYSTEM
POISSON TUCKERMAN
SYMMETRY
0
CELL
30  1.5   1.200  0  0  0
CUTOFF
20
&END
  &TDDFT
STATES SINGLET
16
TAMM-DANCOFF
TD_METHOD_A SAOP
DIAGONALIZER DAVIDSON
DAVIDSON PARAMETER
500 1.E-9 50
DAVIDSON RDIIS
600 100 1.D-7
&END
  &ATOMS
*H_GIA_BLYP KLEINMAN-BYLANDER ADD_H
LMAX=S
64
*N_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
8
276 277 278 279 317 318 319 320
*C_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
66
280 281 282 283 284 285 286 287 288 289
290 291 292 293 294 295 296 297 298 299
300 301 302 303 304 305 306 307 308 309
310 311 314
321 322 323 324 325 326 327 328 329 330
331 332 333 334 335 336 337 338 339 340
341 342 343 344 345 346 347 348 349 350
351 352 355
*O_MT_GIA_BLYP KLEINMAN-BYLANDER
LMAX=P
6
312 313 315 353 354 356
*MG_SG_BLYP KLEINMAN-BYLANDER
LMAX=P
2
275 316
&END
  
&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  1.0E-06
&END

   


Dr. Yuming Sun
Department of Physics
Yantai University
Yantai, Shandong 264005
P.R. China
Tel. 86-535-6904965
Fax  86-535-6901947
       
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