[Wien] Reg: AFM calculations

[Laurence Marks]

I suspect that vec2_old means that you have not correctly setup you
PATH variable, and/or some related system/user/linux configuration
error. As Gavin said try it in a terminal and also do "echo $PATH"
from that terminal.

N.B., the use of "-ec 0.000001" is unusual and/or wrong. The normal
default is -ec 0.0001 and by changing to 0.00001 you are normally
trying to minimize noise. More important in many cases will be to add
-cc 0.00025 (or similar) to force proper charge convergence not just
energy convergence.

N.N.B., did you really see "xxxxxx at xxxxx:~/xxxxx/yyyyy/xxxx/xxx$" - or
did you edit this yourself? If you really saw it then unless you are
logged in as "xxxx" (a really odd user name) then something is quite
wrong with your linux setup.

On Thu, May 22, 2014 at 8:34 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi