[Wien] DFTD3 stop error

[Tristan de Boer]

Ah, thanks! That fixed the issue.

On 2016-06-14 4:12 PM, tran at theochem.tuwien.ac.at wrote:
> 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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