[Wien] DFTD3 stop error

[tran at theochem.tuwien.ac.at]

This is the problem:
the name of the directory (and poscar file) is BN-h which
contains "-", and dftd3 thinks that there is an option after this "-".
At the moment the solution is to rename your directory and
files (BN_h or BNh). I will see if there is a way to allow
directory name with "-".


On Wednesday 2016-06-15 00:04, Tristan de Boer wrote:

>Date: Wed, 15 Jun 2016 00:04:57
>From: Tristan de Boer <tristan.deboer at usask.ca>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] DFTD3 stop error
>
> The output is the same as giving dftd3 no input:
> [user at computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero
> dftd3 <coord filename> [-options]
> options:
> -func <functional name in TM style>
> -grad
> -anal (pair analysis)
>      file <fragemt> with atom numbers
>      is read for a fragement based
>      analysis (one fragment per line,
>      atom ranges (e.g. 1-14 17-20) are allowed)
> -noprint
> -pbc (periodic boundaries; reads VASP-format)
> -abc (compute E(3))
> -cnthr (neglect threshold in Bohr for CN, default=40)
> -cutoff (neglect threshold in Bohr for E_disp,  default=95)
> -old (DFT-D2)
> -zero (DFT-D3 original zero-damping)
> -bj   (DFT-D3 with Becke-Johnson finite-damping)
> -tz (use special parameters for TZ-type calculations)
> variable parameters can be read from <current-directory>/.dftd3par.local
>  or
> variable parameters read from ~/.dftd3par.<hostname>
> if -func is used, -zero or -bj or -old is required!"
>
> I've checked that x struct2poscar runs OK, case.poscar exists, and when 
> entering this command I also made sure bash autocompleted the BN-h.poscar 
> filename, so dftd3 should be able to find the file.
>
> On 2016-06-14 3:53 PM, tran at theochem.tuwien.ac.at wrote:
>> Not much for the moment. What is the output when
>> 
>> dftd3 case.poscar -pbc -func pbe -zero
>> 
>> is executed (without x) by replacing case.poscar by the one in your
>> directory?
>> 
>> 
>> On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:
>> 
>>> Date: Tue, 14 Jun 2016 23:27:14
>>> From: Tristan de Boer <tristan.deboer at usask.ca>
>>> Reply-To: A Mailing list for WIEN2k users
>>> <wien at zeus.theochem.tuwien.ac.at>
>>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>> Subject: Re: [Wien] DFTD3 stop error
>>> 
>>> Hi,
>>> I get:
>>> $ which dftd3
>>> ~/wien2k14us-tmod/wien14us/bin/dftd3
>>> $ x dftd3
>>> 0.001u 0.000s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
>>> 
>>> The dftd3 is one for which I've uncommented the three .EDISP lines.
>>> '.EDSIP' does exist, but is an empty file in my case folder.
>>> I hope that helps.
>>> 
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