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.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] DFTD3 stop error
The output is the same as giving dftd3 no input:
[user@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, t...@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.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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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