[Wien] why don't answer my question after three times sending it :(

[Rocquefelte]

Dear L.Moazzami,

Your message is not very clear and it is difficult to really see what 
you did.
I imagine that your structure file has no inversion center. Then 
probably you didn't do the DOS calculation in the correct manner :

x lapw2 -qtl -c

Here the "-qtl" flag is for the calculation of the partial charges 
(allowing to have the partial DOS) and the "-c" flag for complex 
calculation (required if there is no inversion center in your structure).
All these information are provided in the userguide (for more details).

However, it is my first feeling, but again it appears difficult to 
provide a better answer without more information (the structure file at 
least).

Regards

Xavier




Le 14/05/2011 15:50, majid moazamiii a écrit :
> ---------- Forwarded message ----------
> From: leila moazzami<mohamadobss at gmail.com>
> Date: Thu, 12 May 2011 23:52:51 +0430
> Subject: an error in wien2k
> To: wien at zeus.theochem.tuwien.ac.at
>
> dear prof blaha
>
> I am working on C32N8H16 with  WIEN2K IN LINUX.
>
> 1-      I upload the scf
>
> 2-        make the structgen
>
> 3-      Run scf with kpt=60
>
> 4-       because of gmin>gmax  I changed 7 to 5 in the first check..   In
> initialization
>
> 5-      After the run when I wanted to run dos at the first phase I saw this
> error or even in electron density in X lapw2
>
>
>
>    forrtl: severe (24): end-of-file during read, unit 30, file
> /home/javad/a/a.energy
>
> Image              PC                Routine            Line        Source
>
>
> lapw2              0000000000827EF2  Unknown               Unknown  Unknown
>
> lapw2              00000000008270F2  Unknown               Unknown  Unknown
>
> lapw2              00000000007E4502  Unknown               Unknown  Unknown
>
> lapw2              00000000007ABE35  Unknown               Unknown  Unknown
>
> lapw2              00000000007AB722  Unknown               Unknown  Unknown
>
> lapw2              00000000007C4AE8  Unknown               Unknown  Unknown
>
> lapw2              000000000043C331  fermi_                     43
> fermi_tmp_.F
>
> lapw2              0000000000465109  MAIN__                    258
> lapw2_tmp_.F
>
> lapw2              0000000000409B96  Unknown               Unknown  Unknown
>
> libc.so.6          00002AC919210436  Unknown               Unknown  Unknown
>
> lapw2              0000000000409AA9  Unknown               Unknown  Unknown
>
> 0.920u 0.628s 0:01.58 97.4%     0+0k 0+30792io 0pf+0w
>
> error: command   /usr/wien2k/lapw2 lapw2.def   fail
>
>
>
> This error is in El.dens         and   almost similar with this in DOS
>
> I would be grateful if you answer me as soon as possible.
>
> L.Moazzami
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