[Wien] SCAN meta-GGA+ DFT-D

[Osama Yassin]

Dear Gavin and Tran


It is now working after renaming the file to:


.dftd3par.localhost.localdomain


Thank you very much.


Osama


Sent from Outlook<http://aka.ms/weboutlook>
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Wednesday, December 27, 2017 5:50:09 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] SCAN meta-GGA+ DFT-D


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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