<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">I think that you cannot ignore
"vec2old_lapw: Command not found."<br>
<br>
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.<br>
<br>
On 5/22/2014 1:15 AM, Peram sreenivasa reddy wrote:<br>
</div>
<blockquote
cite="mid:CAC0U+wU4KnxDgJvJAJjy8Upf5iBcniQQ5f+d_EN20JE+-AsCvA@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear Wien2K,<br>
<br>
</div>
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.<br>
<br>
</div>
1. first i run init_lapw up to lstart in magnetic case. After
that i copied my case.struct to case.struct_supergroup.<br>
<br>
</div>
2. I again run init_lapw in the same magnetic case like bellow.<br>
<br>
-----> do you want to perform an antiferromagnetic
calculation ? (N/y)<br>
y<br>
I hope you have flipped the spin of the AF-atom<br>
made zero spin for non-magnetic atoms<br>
in case.inst <br>
-----> do you want to continue or edit case.inst ? (c/e)<br>
c<br>
> afminput (12:03:08) case.struct_supergroup present<br>
The super and subgroups are KLASSENGLEICH<br>
You must specify a translation vector which transforms the<br>
spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc
Cr)!<br>
0.5 0.5 0.5<br>
0.0u 0.0s 3:03.38 0.0% 0+0k 2064+96io 6pf+0w<br>
You can now use runafm_lapw for scf<br>
BUT PLEASE NOTE: AFMINPUT and CLMCOPY are NOT WELL TESTED<br>
You must test your results with an unconstraint runsp_lapw
afterwards<br>
and recheck the rules generated by afminput<br>
init_lapw finished ok<br>
<br>
<div>
<div>3. After this i run "runafm_lapw -ec 0.000001". But i got
the bellow error.<br>
<br>
xxxxxx@xxxxx:~/xxxxx/yyyyy/xxxx/xxx$ runafm_lapw<br>
hup: Command not found.<br>
struct_afm_check END<br>
LAPW0 END<br>
LAPW1 END<br>
vec2old_lapw: Command not found.<br>
LAPW2 END<br>
forrtl: No such file or directory<br>
forrtl: severe (29): file not found, unit 17, file
/home//xxxxx/yyyyy/xxxx/xxx/fort.17<br>
Image PC Routine
Line Source <br>
clmcopy 00000000004990BD Unknown
Unknown Unknown<br>
clmcopy 0000000000497BC5 Unknown
Unknown Unknown<br>
clmcopy 00000000004496B0 Unknown
Unknown Unknown<br>
clmcopy 00000000004111AA Unknown
Unknown Unknown<br>
clmcopy 00000000004109A0 Unknown
Unknown Unknown<br>
clmcopy 0000000000429F73 Unknown
Unknown Unknown<br>
clmcopy 0000000000404E5B
MAIN__ 114 clmcopy.f<br>
clmcopy 00000000004035EC Unknown
Unknown Unknown<br>
libc.so.6 00002ABB294A976D Unknown
Unknown Unknown<br>
clmcopy 00000000004034E9 Unknown
Unknown Unknown<br>
<br>
> stop error<br>
<br>
</div>
<div>May i know how to resolve it..<br>
<br>
</div>
<div>Thank you very much in advance....<br>
</div>
<div><br>
<br>
</div>
<br>
<div>
<div>
<div><br>
-- <br>
<i>SREENIVASA REDDY</i><br>
<i>Research Scholar<br>
</i>
<div><i>Indian Institute of Technology</i></div>
<div><i>Hyderabad</i></div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
</body>
</html>