[Wien] Reg: AFM calculations

[Gavin Abo]

I think that you cannot ignore "vec2old_lapw: Command not found."

Sometimes that can be resolved by installing tcsh.  If not, run 
vec2old_lapw in a terminal while in the case directory to see if it 
tells you what command in the script it cannot find.

On 5/22/2014 1:15 AM, Peram sreenivasa reddy wrote:
> Dear Wien2K,
>
>                 I am trying to do AFM calculations. I followed the 
> user guide to set the AFM calculations. I got some error. Here i am 
> giving the step by step information.
>
> 1. first i run init_lapw up to lstart in magnetic case. After that i 
> copied my case.struct to case.struct_supergroup.
>
> 2. I again run init_lapw in the same magnetic case like bellow.
>
> -----> do you want to perform an antiferromagnetic calculation ? (N/y)
> y
> I hope you have        flipped the spin of the AF-atom
>                        made zero spin for non-magnetic atoms
> in case.inst
> -----> do you want to continue or edit case.inst ? (c/e)
> c
> >   afminput    (12:03:08)  case.struct_supergroup present
>  The super and subgroups are KLASSENGLEICH
>  You must specify a translation vector which transforms the
>  spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
> 0.5 0.5 0.5
> 0.0u 0.0s 3:03.38 0.0% 0+0k 2064+96io 6pf+0w
> You can now use     runafm_lapw   for scf
> BUT  PLEASE  NOTE:  AFMINPUT and CLMCOPY  are NOT WELL TESTED
> You must test your results with an unconstraint  runsp_lapw afterwards
> and recheck the rules generated by afminput
> init_lapw finished ok
>
> 3. After this i run "runafm_lapw -ec 0.000001". But i got the bellow 
> error.
>
> xxxxxx at xxxxx:~/xxxxx/yyyyy/xxxx/xxx$ runafm_lapw
> hup: Command not found.
> struct_afm_check END
>  LAPW0 END
>  LAPW1 END
> vec2old_lapw: Command not found.
>  LAPW2 END
> forrtl: No such file or directory
> forrtl: severe (29): file not found, unit 17, file 
> /home//xxxxx/yyyyy/xxxx/xxx/fort.17
> Image              PC                Routine Line        Source
> clmcopy            00000000004990BD  Unknown Unknown  Unknown
> clmcopy            0000000000497BC5  Unknown Unknown  Unknown
> clmcopy            00000000004496B0  Unknown Unknown  Unknown
> clmcopy            00000000004111AA  Unknown Unknown  Unknown
> clmcopy            00000000004109A0  Unknown Unknown  Unknown
> clmcopy            0000000000429F73  Unknown Unknown  Unknown
> clmcopy            0000000000404E5B MAIN__                    114  
> clmcopy.f
> clmcopy            00000000004035EC  Unknown Unknown  Unknown
> libc.so.6          00002ABB294A976D  Unknown Unknown  Unknown
> clmcopy            00000000004034E9  Unknown Unknown  Unknown
>
> >   stop error
>
> May i know how to resolve it..
>
> Thank you very much in advance....
>
>
>
>
> -- 
> /SREENIVASA REDDY/
> /Research Scholar
> /
> /Indian Institute of Technology/
> /Hyderabad/

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