[CPMD-list] visualization of orbitals

[C. Klein]

Hello, 

I am using the following cpmd input with the intention to generate
kohn-sham orbital output for visualization:

&CPMD
RESTART WAVEFUNCTION COORDINATES LATEST
DAVIDSON DIAGONALIZATION
DAVIDSON PARAMETERS
20 1.0D-8 200
KOHN-SHAM ENERGIES
4
RHOOUT BANDS
4
-23
-24
-25
-26
PCG MINIMIZE
MAXSTEP
1
STORE
1
STRUCTURE BONDS ANGLES DIHEDRALS
ELF
COMPRESS WRITE32
&END

The run "finishes" with a segmentation fault and the desired files are
not produced:
.................
          GRADIENT CORRECTION ENERGY =           -1.21061444 A.U.

 ==------------------------------------------------------------==
 ==     NFI=      1      ETOT=    -91.948220   TCPU=    464.46 ==
 == DRHOMAX= 3.292E-03  DETOT=     0.000E+00    THL= 0.000E+00 ==
 ==------------------------------------------------------------==
Segmentation fault
.......................


I am using cpmd v. 3.5.3, running on a PC, compiled with the PGI
compiler. 

Does anybody have a suggestion? I can supply more output, if that is
needed. 

Best regards, 

Christian Klein


-- 
Dr. C. Klein; cklein(at)pharma.anbi.ethz.ch
Dept. of Applied Biosciences, Pharmaceutical Chemistry
Swiss Federal Institute of Technology / ETH Zuerich
Winterthurerstr. 190
CH-8057 Zuerich
Phone: +41 1 6356062
FAX  : +41 1 6356884