[Wien] Error in MoS2 doped with Ti

[Laurence Marks]

A comment, which has been mentioned many times in the list. Unless you are
an expert you should accept what nn, sgroup and symmetry suggest. Ignoring
them will often lead to errors or crashes.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Jul 4, 2022, 6:33 PM Gavin Abo <gabo13279 at gmail.com> wrote:

> You might try the attached MoS2-Ti.struct which was generated by sgroup.
> Though, you will probably want to double-check it for example in XCrySDen
> or VESTA to ensure that it still looks right.
>
>
> The previous MoS2-Ti.struct that you sent stops with an error "STOP 2
> missing" in "x symmetry" for me.  However, if I take struct file that was
> produced by sgroup, the initialization seems to finish fine.  The exact
> commands and output in a bash terminal are below (note: some of the output
> that didn't seem relevant I cut out so that it could be posted the mailing
> list):
>
>
> username at computername:~/wiendata/MoS2-Ti$ ls -l
> total 12
> -rw-r--r-- 1 username username 8825 Jul  4 11:14 MoS2-Ti.struct
> username at computername:~/wiendata/MoS2-Ti$ x nn
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about 1.d-5, 20)]
> 2
> ...
>     ATOM 22  Ti1        ATOM  9  S 2
>  RMT( 22)=2.07000 AND RMT(  9)=1.78000
>  SUMS TO 3.85000  LT.  NN-DIST= 3.87254
> STOP NN ENDS
> 0.288u 0.016s 0:01.48 19.5%    0+0k 0+720io 0pf+0w
> username at computername:~/wiendata/MoS2-Ti$ x sgroup
> 0.005u 0.000s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
> username at computername:~/wiendata/MoS2-Ti$ x symmetry
>  SPACE GROUP DOES NOT CONTAIN INVERSION
> STOP 2 missing
> 0.021u 0.010s 0:00.03 100.0%    0+0k 0+104io 0pf+0w'
> username at computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup
> MoS2-Ti.struct
> username at computername:~/wiendata/MoS2-Ti$ x symmetry
>  SPACE GROUP DOES NOT CONTAIN INVERSION
> 0.042u 0.007s 0:00.05 80.0%    0+0k 0+128io 0pf+0w
> username at computername:~/wiendata/MoS2-Ti$ init_lapw -b
> ...
>   init_lapw finished ok
>
>
> Kind Regards,
>
> Gavin
>
> WIEN2k user
>
>
> On 7/4/2022 4:41 PM, delamora wrote:
>
> Dear Gavin,
> Thank you for your reply, but I still get the same problem;
> In the last struct file I did the supercell and added the Ti atom, but
> afterwards I did not calculated the Rmt.
> Now in this struct I that I include here I did it and I get
> Rmt Mo; 2.41, S; 1.78, Ti; 2.07
>
> Then with "init" I get this message
> --------------------
> next is kgen
> >   kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit 20,
> file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image              PC                Routine            Line        Source
>
> kgen               000000000045C74B  Unknown               Unknown  Unknown
> kgen               0000000000425E78  Unknown               Unknown  Unknown
> kgen               00000000004047B5  MAIN__                    195  main.f
> kgen               00000000004041B2  Unknown               Unknown  Unknown
> libc-2.24.so       00001500989F3431  __libc_start_main     Unknown
>  Unknown
> kgen               00000000004040AA  Unknown               Unknown  Unknown
> 0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /home/Programas/WIEN2k-19.1/kgen kgen.def   failed
>  \n stop error \n
> --------------------
> or with the WIEN2k interface I still get a problem;
> --------------------
>
> >   inputfiles for lapw1c/2c prepared, no inversion present	(17:35:21)
>  next is kgen
> forrtl: severe (24): end-of-file during read, unit 20, file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image              PC                Routine            Line        Source
> kgen               000000000045C74B  Unknown               Unknown  Unknown
> kgen               0000000000425E78  Unknown               Unknown  Unknown
> kgen               00000000004047B5  MAIN__                    195  main.f
> kgen               00000000004041B2  Unknown               Unknown  Unknownlibc-2.24.so       000014A887F27431  __libc_start_main     Unknown  Unknown
> kgen               00000000004040AA  Unknown               Unknown  Unknown
>  \n stop error \n
>
> ----------------------------------
>
> I am using versions 19.1 and 21.1 with fedora
>
> Cheers
>
> Pablo
>
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