[Wien] SCAN meta-GGA+ DFT-D

[Gavin Abo]

The following you say you have containing 3 dots


.dftd3.par.localhost


is not that same as 2 dots:

.dftd3par.localhost

The hostname localhost might be okay or it might not be.  Your 
case.dayfile indicates that your hostname may need to be 
localhost.localdomain.  Thus, you might need to name the file:

.dftd3.par.localhost.localdomain

However, I don't know if dftd3 will have a problem the dot in 
localhost.localdomain. If it is not able to handle the dot, you could 
try making an dotless alias for 127.0.0.1 in /etc/hosts:

http://manpages.ubuntu.com/manpages/zesty/man5/hosts.5.html
https://en.wikipedia.org/wiki/Localhost

On 12/27/2017 6:57 AM, Osama Yassin wrote:
>
> Dear Tran and Gavin
>
> I followed your recommendations as follows
>
>
> 1- File name: .dftd3.par.localhost
>
> 2- File location: /home/osama
>
> 3- File content: 1.0 0.538 0.0 5.42 0.0 4
>
> 4- case.indftd3:
>
> method     bj
> func       none
> grad       yes
> pbc        yes
> abc        yes
> cutoff     95
> cnthr      40
> num        no
>
>
> The run gives:
>
>
> >   stop error > dftd3 (16:48:34) > struct2poscar (16:48:34) -------- .machine0 : 3 
> processors > lapw0 -dftd3 -p (16:48:31) starting parallel lapw0 at Wed 
> Dec 27 16:48:31 +03 2017 cycle 1 (Wed Dec 27 16:48:31 +03 2017) (40/99 
> to go) start (Wed Dec 27 16:48:31 +03 2017) with lapw0 (40/99 to go) 
> using WIEN2k_17.1 (Release 30/6/2017) in /home/osama/Wien2k171 on 
> localhost.localdomain with PID 24331
> Please comment about this

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