<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>
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