Re: [Wien] DFTD3 stop error

2016-06-15 Thread Tristan de Boer
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 [-options] options: -func -grad -anal (pair analysis)

Re: [Wien] DFTD3 stop error

2016-06-14 Thread tran
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 Subjec

Re: [Wien] DFTD3 stop error

2016-06-14 Thread Tristan de Boer
m.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 .EDI

Re: [Wien] DFTD3 stop error

2016-06-14 Thread tran
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

Re: [Wien] DFTD3 stop error

2016-06-14 Thread Tristan de Boer
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.

Re: [Wien] DFTD3 stop error

2016-06-14 Thread tran
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 F. Tran, Gavin Abo, Thanks for the replies. I've tried both of your suggestions, with mixed results. Uncommenti

Re: [Wien] DFTD3 stop error

2016-06-14 Thread Tristan de Boer
n.ua.edu> 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 Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm n

Re: [Wien] DFTD3 stop error

2016-05-20 Thread tran
dftd3.error endif F. Tran On Friday 2016-05-20 05:55, Gavin Abo wrote: Date: Fri, 20 May 2016 05:55:14 From: Gavin Abo <gs...@crimson.ua.edu> 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

Re: [Wien] DFTD3 stop error

2016-05-19 Thread Gavin Abo
Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm not familiar with the versions of dftd3. My guess is that the WIEN2k 14.2 x_lapw script was coded to work with an older version of dftd3, where .EDISP was outputted by dftd3. In the current one (V3.1 Rev 1)