[Wien] [*] Re: Package 2Doptimize

[Ghosh SUDDHASATTWA]

I am not sure but it may be a typo error ( I think so). 
Please check the job file.  

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
puday at iitk.ac.in
Sent: Thursday, September 16, 2010 10:37 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [*] Re: Package 2Doptimize
Importance: Low

Dear SUDDHASATTWA,
This is the error I am getting after running "2Doptimize.job"
----------------------------------------------------------------------------
[uday at master Be]$ 2Doptimize.job
rm: No match.
FORTRAN STOP DSTART ENDS
3.748u 0.000s 0:03.75 99.7%     0+0k 0+0io 0pf+0w


Input/Output Error 153: Input file ended

   In Procedure: main program
        At Line: 248

      Statement: Formatted READ
           Unit: 12
   Connected To: old.clmsum
           Form: Formatted
         Access: Sequential
Records Read   : 1606
Records Written: 0

End of diagnostics

0.011u 0.002s 0:00.04 25.0%     0+0k 0+0io 8pf+0w
error: command   /home1/puday/WIEN2K83/clmaddsub clmaddsub.def   failed
clmextrapol_lapw has generated a new Be.clmsum


Input/Output Error 153: Input file ended

   In Procedure: main program
        At Line: 595

      Statement: Formatted READ
           Unit: 8
   Connected To: Be.clmsum
           Form: Formatted
         Access: Sequential
Records Read   : 1602
Records Written: 0

End of diagnostics

>   stop error
ERROR status in 2D_V-10.0_COA_-4.0
[uday at master Be]$
----------------------------------------------------------------------------
If I search error then it is showing "error in LAPW0".
If you need to see the "2Doptimize.job" file I will post that.
Thanks a lot for replying.
Regards,
Uday
Dept.of Physics
IIT Kanpur
India.



> The initialization you have done is perfectly alright. Please check 
> the error files.
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of 
> puday at iitk.ac.in
> Sent: Wednesday, September 15, 2010 2:15 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] Package 2Doptimize
>
> Dear user,
> I am using WIEN2K83 with operating system Linux.The purpose of my 
> calculation is to get 2Doptimize lattice constants.
> I am running the Be.struct using this input Compound - Be Space Group
> P63/mmc(#194) Hexagonal a=b= 4.327475 bohr
> c= 6.781153   bohr
> Be (x=0.33333334,y=0.66666666,z=0.75)
> set RMT radius= 1.99
>
> Now after initial calculation I use "set2D_lapw" and I use default 
> parameters.After that "2Doptimize.job" file is not coming same as 
> given in your "package 2Doptimize" manual.I don't edit this 
> "2Doptimize.job" file for "Be" compound.And it is giving error while 
> running "2Doptimize.job"
> .What should I do now? Please give me full information of the 
> 2Doptimize.job file.
>
> Regards,
> Uday
> Dept.of Physics
> IIT, Kanpur
> India
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