[Wien] A problem with wien2wannier

[Gavin Abo]

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-to-date with the newer versions of 
WIEN2k after 16.1.

If you check the SRC_w2w/NEWS file in WIEN2k 18.2, it looks like the w2w 
code is at w2w 2.0.

In the github repository NEWS file, it looks like that is at w2w 2.0.1:

https://github.com/wien2wannier/wien2wannier

However, it looks like the last repository change to the code is 
currently Dec 23, 2016.  The github repository shows in addition to 
SRC_w2w that w2w depends on other packages such as SRC_trig.

If you check the $WIENROOT/write_inwf_lapw in WIEN2k 18.2 on line 29 it has:

__version__ = "$version: v1.0.0-273-gaf9ce6b$"

Line 29 in the github repository [ 
https://github.com/wien2wannier/wien2wannier/blob/master/SRC/write_inwf_lapw 
] is:

__version__ = "$version: v2.0.0-7-g4c51be8$"

Clearly, the github repository write_inwf_lapw is the newer and it was 
needed to avoid an error [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html 
].

Now, back to SCR_trig, the WIEN2k update page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] shows:

VERSION_18.1: 1.6.2018

SRC_trig: new utilities: energyrbz.f (for HF+SO+redklist option); fmax.f 
(free format); read_vorb_files.f (adding case.vorbup_Bext to case.vorbup)

VERSION_17.1: 30.6.2017

SRC_trig: join_vectorfiles.f (+find_nloat.f): format change f9.5-->f12.5 
if nloat>3;

Since the SRC_trig changes in WIEN2k are more recent then w2w github 
repo changes and since WIEN2k 18.2 will have SRC_trig fixes that were 
made in 17.1 and 18.1.  It think will be safer to use WIEN2k 18.2 (with 
the previously mentioned write_inwf_lapw fix) as w2w 1.0 might not work 
with WIEN2k 18.2 and WIEN2k 14.2 will not have the 17.1 and 18.1 fixes 
to SRC_trig.

On 9/9/2018 11:57 AM, Zhu, Jianxin wrote:
> 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 <wien-bounces at zeus.theochem.tuwien.ac.at 
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Gavin 
> Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>>
> Reply-To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Date: Sunday, September 9, 2018 at 7:47 AM
> To: "wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>" 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Subject: 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?
>
> Although, you may need to patch WIEN2k 18.2 for a few cases [3], and 
> it looks like the write_inwf_lapw file for w2w in WIEN2k 18.2 might 
> still have the same bug that existed in 17.1.  If so, I think the same 
> 17.1 fix [4] will still work in 18.2.
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
> [2] https://github.com/wien2wannier/wien2wannier/blob/master/NEWS
> [3] https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2
> [4] 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html
>
> On 9/9/2018 6:10 AM, 倪昊旸 wrote:
>>
>> 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                Routine            Line Source
>>
>> write_win_backend 00000000004206A6  Unknown               Unknown Unknown
>>
>> write_win_backend 0000000000446730  Unknown               Unknown Unknown
>>
>> write_win_backend 000000000041234A  kpoints_mp_get_km        1387 
>> util_w2w.F
>>
>> write_win_backend 00000000004036FB  MAIN__                    109 
>> write_win_backend.f
>>
>> write_win_backend 0000000000402B2E  Unknown               Unknown Unknown
>>
>> libc-2.23.so 00002B4E4F250830  __libc_start_main     Unknown Unknown
>>
>> write_win_backend 0000000000402A29  Unknown               Unknown Unknown
>>
>> Basically the parameter is:
>>
>> 4*4*4 kmesh, no shifting; band 53 55,  1: dt2g
>>
>> Even I tried different projection, different site, different band 
>> index, the error still occurs.
>>
>> Can anyone tell me what cause this error?
>>
>> Thank you
>>
>> Haoyang Ni
>>
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