[Wien] (no subject)

[Peter Blaha]

Check out the file
/home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031

I expect that you will find "****" in it, leading to the reading errors.

Check out for which energies this happens.

It should happen only for high lying (unoccupied) bands and if you are 
not interested in the DOS at these very high energies, you can rerun 
lapw1/lapw2 with a reduced EMAX in case.in1.

Otherwise one has to modify the energy parameters / or add some LOs at 
proper energies.

On 02/10/2017 06:30 AM, GOUTAM KUMAR GUPTA wrote:

>
> Now i start calculating the DOS but i am getting input conversion error shown below.
>
> forrtl: severe (64): input conversion error, unit 1001, file /home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031
> Image              PC                Routine            Line        Source
> lapw2c             000000000051C01A  Unknown               Unknown  Unknown
> lapw2c             000000000051AB95  Unknown               Unknown  Unknown
> lapw2c             00000000004C96B6  Unknown               Unknown  Unknown
> lapw2c             000000000047BE86  Unknown               Unknown  Unknown
> lapw2c             000000000047B5F9  Unknown               Unknown  Unknown
> lapw2c             00000000004A5BD9  Unknown               Unknown  Unknown
> lapw2c             000000000045E1CB  outp_                     184  outp.f
> lapw2c             0000000000451007  l2main_                  2171  l2main_tmp_.F
> lapw2c             00000000004598DF  MAIN__                    716  lapw2_tmp_.F
> lapw2c             00000000004040AC  Unknown               Unknown  Unknown
> libc.so.6          000000344221D9C4  Unknown               Unknown  Unknown
> lapw2c             0000000000403FB9  Unknown               Unknown  Unknown
> 20.137u 0.508s 0:20.81 99.1%	0+0k 0+0io 0pf+0w
> error: command   /home/IITJHOME/ambeshst/wien2k16/lapw2c lapw2.def   failed
>
>
> After that I rerun  lapw1 but the problem persists.
>
> please suggest me why this is occurring...
>
>
> Thanks
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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