[CPMD-list] problem with keyword POLYMER

[Yuming Sun]

Dear dall, 
I have tried calculating carbon nanotube using keyword POLYMER in cpmd 3.9.1, bu I was given error which did not occur for cpmd 3.7.2 :
INITIALIZATION TIME:                                1.57 SECONDS
 ***    WFOPTS| THE NEW SIZE OF THE PROGRAM IS  3640 KBytes ***
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS  3672 KBytes ***
 ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS  4008 KBytes ***
  ATRHO| CHARGE(R-SPACE):  112.000000      (G-SPACE):  112.000000
[ DSYGVX| INFO=  111
 DSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A

 PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE [PROC=   0]
0] MPI Abort by user Aborting program !
[0] MPI Abort by user Aborting program !
[0] Kill all processes of the task!

below is my input file:
 
&CPMD
OPTIMIZE WAVEFUNCTION
ODIIS
4
&END
&SYSTEM
POLYMER
SYMMETRY
0
CELL
4.3128 4.0 4.0  0.0 0.0 0.0 
CUTOFF
35.
POISSON SOLVER MORTENSEN
&END
&ATOMS
Carbon
*C_MT_GIA_BLYP    KLEINMANN-BYLANDER
LMAX=P  LOC=P
28
      7.188010E-01  2.499351E+00  1.203624E+00
      3.594005E+00  2.499351E+00  1.203624E+00
      2.875204E+00  1.729605E+00  2.168856E+00
      1.437602E+00  1.729605E+00  2.168856E+00
      7.188011E-01  6.172889E-01  2.704519E+00
      3.594005E+00  6.172887E-01  2.704519E+00
      2.875204E+00 -6.172887E-01  2.704519E+00
      1.437600E+00 -6.172929E-01  2.704518E+00
      7.187998E-01 -1.729607E+00  2.168854E+00
      3.594003E+00 -1.729608E+00  2.168853E+00
      2.875203E+00 -2.499352E+00  1.203622E+00
      1.437601E+00 -2.499352E+00  1.203623E+00
      7.188014E-01 -2.774071E+00  5.379503E-07
      3.594005E+00 -2.774071E+00 -1.341569E-06
      2.875205E+00 -2.499352E+00 -1.203624E+00
      1.437603E+00 -2.499352E+00 -1.203623E+00
      7.188030E-01 -1.729607E+00 -2.168854E+00
      3.594006E+00 -1.729606E+00 -2.168855E+00
      2.875206E+00 -6.172921E-01 -2.704518E+00
      1.437605E+00 -6.172930E-01 -2.704518E+00
      7.187996E-01  6.172912E-01 -2.704518E+00
      3.594008E+00  6.172846E-01 -2.704520E+00
      2.875203E+00  1.729607E+00 -2.168854E+00
      1.437601E+00  1.729606E+00 -2.168855E+00
      7.188013E-01  2.499351E+00 -1.203624E+00
      3.594005E+00  2.499352E+00 -1.203623E+00
      2.875205E+00  2.774071E+00 -3.385571E-07
      1.437603E+00  2.774071E+00 -1.278317E-06
&END
&DFT
FUNCTIONAL BLYP
&END
 
How can I overcome this problem? Thanks a lot.
 
Yuming Sun


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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