[Wien] Problem running fold2bloch interface with wien2k_17

Wed Apr 19 07:03:51 CEST 2023

Dear Oleg,

The tutorial 1 at:

https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms

It has:

~/fold2Bloch/fold2Bloch -c 6-atom2D.vector "''1 0 0:0 2 0:0 0 3''"

Cannot remember for sure but that might not have worked starting with 
(double quote)(single quote)(single quote).  I think it needed to be 
(double quote)(single quote).  Similarly ending with (single 
quote)(double quote).

The ubs_dot.m link seems to be broken pointing to:

https://github.com/rubel75/fold2Bloch/blob/master/Utils/ubs_dots.m

The working link now appears to be:

https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/ubs_dots.m

It might just be me, but instead of the matlab script, I like using the 
octave script at:

https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/utils/ubs_dots_w2k_octave.m

However, if I recall correctly, the script failed to run right.

The ubs_dots.m has line 43:

roundOffErrK = 0.000001; % this is the round off error 1/3 = 0.333333 + err

and it has lines 70-72:

epsk = [roundOffErrK roundOffErrK roundOffErrK]; % k rounding error
epsk = coordTransform(epsk,G); % transform to Cart. coords
epsk = sqrt(dot(epsk,epsk)); % get magnitude of the vector

I believe I had to add line 43 after line 54 and lines 70-72 between 
lines 72 and 73 in the current ubs_dots_w2k_octave.m for it to work.

Regarding Tutorial 2 at:

https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs

It has:

~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2

According to your post below, that needs to be:

~/fold2Bloch/fold2Bloch -c 6-atom2D.vector "'2 0 0:0 2 0:0 0 2'"

The link to ubs_dot.m for Ga8As7Bi1.unfolded for reproducing the 
tutorial 2 plot seems to be broken (for me it leads me to a github page 
with a 404  error).

Thanks,

Gavin
WIEN2k user

On 4/18/2023 11:16 AM, Rubel, Oleg wrote:
> Dear Dibya,
>
> thanks for sharing the error. It is a nice case when the error message is helpful and tells you exactly what went wrong and how to fix (please read) 😊
>
> The input arguments were changed (around Aug 2022) to accommodate a full 3x3 transformation matrix P (not just multipliers for each lattice vector). Your matrix will, probably, be "'2 0 0:0 2 0:0 0 2'". Watch out for double quotes! It is strange, but I found them needed to pass the argument as a whole string. (Does anyone have better suggestion?)
>
> If you need more insight, please check fold2Bloch Guide:https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide
> The ultimate level of details can be found in this manuscript:https://arxiv.org/abs/2301.02696
>
> Good luck
> Oleg
>
> P.S. Please let me where you got the old format "~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2", so we can go back and change the documentation where possible.
>
>> -----Original Message-----
>> From: Wien<wien-bounces at zeus.theochem.tuwien.ac.at>  On Behalf Of
>> DibyaR Prakash
>> Sent: Tuesday, April 18, 2023 10:29 AM
>> To:wien at zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Problem running fold2bloch interface with wien2k_17
>>
>> Dear Wien2K users,
>>
>> I have a problem running fold2boch command . I install fold2bloch program
>> using make command.
>> fold2bloch excitable is generated.
>> However when I run the tutorial.
>> # ~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2 I got the following error,
>>
>>
>>   **************************
>>   **     fold2Bloch       **
>>   ** version Jul 12, 2022 **
>>   **************************
>> Detected 3 input arguments
>> Checking prerequisite files...
>> Ga8As7Bi1.vector  vector file found
>>   Unable to read the Dp2s(1,:) matrix
>>   Relevant input line = 2:2:1
>>   Parsed input section = 2
>>   while expected 3 numerical values separated by space.
>> ERROR: Unable to recognize command line options. Possible options are:
>> fold2Bloch -h # get help
>> fold2Bloch -r case.vector[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" #
>> real calculation (inversion symm.) no SO fold2Bloch -c case.vector[_1] "'P11
>> P12 P13:P21 P22 P23:P31 P32 P33'" # complex calc. (no inv. symm.) no SO
>> fold2Bloch case.vector[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" #
>> complex calc. implied no SO fold2Bloch -so case.vectorso[_1]
>> case.vectorsodn[_1] case.normsoup[_1] case.normsodn[_1] "'P11 P12
>> P13:P21 P22 P23:P31 P32 P33'" # spin-orbit without -sp fold2Bloch -so
>> case.vectorsoup[_1] case.vectorsodn[_1] case.normsoup[_1]
>> case.normsodn[_1] "'P11 P12 P13:P21 P22 P23:P31 P32 P33'" # spin-orbit
>> with -sp
>>
>> Notes:
>> (1) [P] matrix (internally called Dp2s) is used to transform primitive a_p to
>> supercell a_s lattice vectors (same as in VESTA):
>>         a_s(i) = sum_j a_p(j)*P(j,i)      i,j = 1, 2, 3
>> (2) Use quotations to input the [P] matrix _exactly_ as shown in this help
>> (3) Tutorials can be found athttps://github.com/rubel75/fold2Bloch-
>> Wien2k/wiki
>>
>>
>> The log file is attached.
>>
>>
>> Thank you in advance.
>>
>>
>> Dibya Prakash Rai
>> -----------------------------------------
>>
>> Assistant Professor
>>
>> Physical Sciences Research Center(PSRC)
>>
>> Pachhunga University College
>>
>> Aizawl,Mizoram
>>
>> India-796001
>>
>> Mobile:8132832252
>> -----------------------------------------
>> https://www.researchgate.net/profile/Dibya_Rai
>> https://scholar.google.co.in/citations?user=rQvHHw8AAAAJ&hl=en
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