[Wien] (no subject)

[Michael Gurnett]

Why don't you enclose the entire struct file so that maybe someone can
try on their system

Michael


On Wed, 2006-02-01 at 16:29 -0600, Mehmood, Faisal wrote:
> 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). 
> 
>      1. 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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