[Wien] DFTD3 stop error

2016-05-19 Thread Tristan de Boer
Hi, I'm attempting to calculate the interlayer spacing of h-BN with and without DFT-D3 corrections as a proof of concept (to reproduce the example on page 20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3, both complied with

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)

Re: [Wien] x nn failed

2016-05-19 Thread pieper
There is far too little information to really help, but: - is your .struct file ok? Do you have one in the case directory? Does the structure look ok when viewed with xcrysden? - did you succeed with the TiC example as described extensively in the UG? - Were there any WARNINGS or even ERRORS

Re: [Wien] Integral of DOS

2016-05-19 Thread Toshiyuki Fukumoto
Dear WIEN2k users and Dr. Tran, Thank you so much for your kind help. Now, all points I could not understand are clear. Thank you so much, again. Best Regards, Toshiyuki Fukumoto On 2016-05-19 18:52, t...@theochem.tuwien.ac.at wrote: Whatever is the value of EMIN chosen in case.int, the core

Re: [Wien] Integral of DOS

2016-05-19 Thread Toshiyuki Fukumoto
Dear WIEN2k users and Dr. Tran, Thank you so much for taking your time for the advice, Dr. Tran. However, I am a little confused now because, in mailing list, some previous emails say that the unit of DOS is States/Ry/N. Here, according to the emails below, "N" is the number of the formula

Re: [Wien] Integral of DOS

2016-05-19 Thread tran
Whatever is the value of EMIN chosen in case.int, the core states are not included in the DOS, because the DOS in WIEN2k is only for the band states. Concerning the semicore states treated in the bands, you may need to decrease EMIN to, e.g., -10 Ry to include them in your DOS plot. The units of

Re: [Wien] Wien2kwannier with SOC (Spin-polarised case)

2016-05-19 Thread Elias Assmann
On 05/16/2016 01:13 PM, Guanxiong Qu wrote: > I wonder if anybody could tell the correct work flow for SOC case on > wannier calculation through Wien2kwannier interface. Here is the general work flow in 14.2 with so and sp; without sp, run only one ‘x lapw1’ and leave out the ‘-up’ options

Re: [Wien] fold2Bloch installation problem.

2016-05-19 Thread Maciej Polak
Dear Sanjeev, I looked through your ubs_dots.m file, and it looks fine. I never had any problems with it, and I run it on two different versions of matlab (2014a, 2012a (windows)). I copied your script and it works fine on both versions as well. I tried making some common mistakes that you

[Wien] Question on terminology clarification in UG

2016-05-19 Thread Laurence Marks
When in the symmetso section of the user guide the term "reverse the magnetisation" is used for a particular symmetry operation, does this mean that this symmetry operation would reverse the orbital angular moment for m odd for the user specified direction, and then the sense of the magnetisation

Re: [Wien] Integral of DOS

2016-05-19 Thread tran
The units are states/Ry. Note that to obtain the correct number of valence electrons in case.outputt, it may eventually be necessary to use a smaller value for EMIN in case.int in order to include the semicore states. On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote: Date: Wed, 18 May