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

[Peter Blaha]

As far as I could see, you sent it only ONCE !
and this on a Friday at 21:00 o'clock of our time.

So its rather clear why you did not get an answer until Saturday morning ....

As far as I can see this is some big organic molecule.

You probably don't need 60 k !
It contains small H-atoms (RMT about 0.6 bohr ??) Reduce RKmax to values between
2.5 and 3.5 (depending on your computer power and needed accuracy).

Are you sure you could run a converged scf ? (run_lapw)
Thats needed before a DOS/electron density.

Am 14.05.2011 15:50, schrieb majid moazamiii:
> ---------- 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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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------