[Wien] error in mBJ

I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] (no subject)

I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] A problem with wien2wannier

You are right that w2w 2.0 has been included in WIEN2k since 16.1.  The w2w webpage currently shows WIEN2k 16.1: https://wien2wannier.github.io/ Therefore, WIEN2k 16.1 to 18.2 have w2w 2.0. So, it seems the w2w documentation (and perhaps some of the code) has not been maintained to kept it up

Re: [Wien] error in mBJ

Are you relaxing the structure with mBJ? --- STOP in MINI, FORCES small in mini.error file --- For relaxing a structure you cannot use mBJ, you have to relax it before! Hello dear users I have a problem about mBJ running of monolayer quantu

Re: [Wien] error in mBJ

Please *read* what the message said. The answer is already there. Also, please *read* the user guide about using forces with mBJ. N.B., there is no such thing as "GGA Approach". GGA is a class of functional. On Sun, Sep 9, 2018 at 2:51 PM, mitra narimani wrote: > Hello dear users > > I have a

[Wien] error in mBJ

Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore wi

Re: [Wien] A problem with wien2wannier

Hi Gavin, I thought the w2w 2.0 had been included in wien2k 16.1. In the Wien2k-Update information, it doesn’t mention there are updates for w2w coming with wien2k 18.2/18.1/17.1. Thanks, Jianxin From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Gavin Abo mailto:gs..

Re: [Wien] A problem with wien2wannier

Which WIEN2k and wien2wannier (w2w) version is that error from? Looks like it might be from WIEN2k 14.2 and w2w 1.0. Many changes to WIEN2k [1] and w2w [2] have been made since then (which fixed bugs that existed in the old versions).  Have you tried the latest WIEN2k 18.2 and w2w 2.0? Altho

[Wien] A problem with wien2wannier

Dear all: When I initialize my calculation with wien2wannier. Such error always occurs when I execute write_win, no matter what parameters I choose before forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read Image PC