[Wien] (no subject)

[Mehmood, Faisal]

Dear WIEN2k users!

 

I am trying to initialize my system to calculate electronic structure of
CO, atomic O on Pd(111) surface. The problem I am facing is with dstart.
Program finishes dstart but also create dstart.error file which says
ERROR in dstart. Then looking at my case.outputd files shows me that it
did not finishes successfully as there in no information about C and two
O atoms at the end of file which should be there. And of course due to
that no case.clmsum file is generated. I am not sure what might be
causing this problem. As before that I do not get even a warning in any
other stage of initialization. But still I have a strong suspicion that
there is some thing wrong with C and two O atoms but not sure what may
be somebody can help me. I will highly appreciate his/her help.

There are few things which I tried

1.	There was a warning in case.outputst file for C and two O atoms

WARNING !!!! For good atomic total energies you should probably change
the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS NPT
and NPT00

 961  RADIAL MESH POINTS REACH UP TO 3.37677640068292995  A.U.

 

 

                    C 1                                 RHFS

 

Same kind of warning for O 1( atom 32) and O2 (atom33)

Even though, it has been suggested in email archives that this can be
ignored and I did that but still problem with dstart.

Then I got rid of these warnings by changing R0 from 0.0001 to 0.00005
for C, 0.0001 to 0.00001 for O 1 (atom 32), 0.0001 to 0.00001 and O 2
(atom 33). 

2.	I had to set RMT for C and O small as NN between atom 31 and 32
is just 2.19. The difference between RMT of Pd and C and O looks rather
large but from my earlier experience for the calculations of C on Pd
surface where I had almost same difference in RMT's,  I had no problem
with that. But to strike out this possibility I have tried a smaller RMT
for Pd i.e. 1.3 1.5 and 2.0 but still same problem with dstart. 

If anyone encountered this problem and know what other things I should
try please let me know. Any help will be greatly appreciated.

 

Faisal

 

 

Here is my case.struct file I have skiped atom 3 -27 to save space.

copd111


P   LATTICE,NONEQUIV.ATOMS: 33


MODE OF CALC=RELA unit=ang


 15.881971 10.587981 43.225250 90.000000 90.000000120.000000


ATOM  -1: X=0.10990581 Y=0.33289801 Z=0.29974336

          MULT= 1          ISPLIT= 8

Pd1        NPT=  781  R0=0.00001000 RMT=    2.3000   Z: 46.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM  -2: X=0.44305331 Y=0.33266467 Z=0.29946879

          MULT= 1          ISPLIT= 8

Pd2        NPT=  781  R0=0.00001000 RMT=    2.3000   Z: 46.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM -28: X=0.22352609 Y=0.66925820 Z=0.69933684

          MULT= 1          ISPLIT= 8

Pd28       NPT=  781  R0=0.00001000 RMT=    2.3000   Z: 46.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM -29: X=0.55102985 Y=0.67825774 Z=0.70294612

          MULT= 1          ISPLIT= 8

Pd29       NPT=  781  R0=0.00001000 RMT=    2.3000   Z: 46.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM -30: X=0.89566594 Y=0.66823981 Z=0.70427890

          MULT= 1          ISPLIT= 8

Pd30       NPT=  781  R0=0.00001000 RMT=    2.3000   Z: 46.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM -31: X=0.57156000 Y=0.65100000 Z=0.78642486

          MULT= 1          ISPLIT= 8

C 1        NPT=  781  R0=0.00000500 RMT=    1.0000   Z:  6.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM -32: X=0.55531373 Y=0.66689650 Z=0.83653749

          MULT= 1          ISPLIT= 8

O 1        NPT=  781  R0=0.00001000 RMT=    1.1000   Z:  8.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM -33: X=0.69600000 Y=0.43999600 Z=0.76374275

          MULT= 1          ISPLIT= 8

O 2        NPT=  781  R0=0.00001000 RMT=    1.1000   Z:  8.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

   1      NUMBER OF SYMMETRY OPERATIONS

 1 0 0 0.0000000

 0 1 0 0.0000000

 0 0 1 0.0000000

       1

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