Re: [Wien] fold2Bloch installation problem.
Got it, Oleg. Thank you very much. Could successfully get the Tutorial_1 plots as suggested in the newly modified tutorial page. Will try now with my own calculations. Best regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Oleg Rubel" <oru...@lakeheadu.ca> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Friday, May 20, 2016 10:25:54 PM Subject: Re: [Wien] fold2Bloch installation problem. I was able to reproduce the error, which apparently comes from the fact that the energy range (ERANGE variable) does not capture the data. The Fermi energy should also be adjusted to the actual value in the calculation. Couple of other things should be taken care of in the ubs_dots.m, such as ‘G’ variable. There is no way to get it universal for all calculations, so it is the responsibility of the user to set up %% Init. parameters section. The tutorial is now modified to strengthen those points. Thank you for bringing this up Oleg > On May 20, 2016, at 08:23, Gavin Abo <gs...@crimson.ua.edu> wrote: > > No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and case.klist > are provided from the SCF calculation, where case.klist was created when it > was renamed from case.klist_band. That is what the following commands in the > tutorial do (starting in the case directory): > > mkdir f2b > cp case.vector case.struct case.klist_band f2b > cd f2b > mv case.klist_band case.klist > > Then, when you run fold2Bloch in the f2b directory (containing case.vector, > case.struct, and case.klist) using the command: > > ~/fold2Bloch/fold2Bloch -c case.vector 1:2:3 > > you should see that it creates case.f2b for the final plotting with the .m > files. > > Since ubs_dots.m looks like it will generate a different looking plot than > that of ubs.m, the older ubs.m file is needed from the github repository [ > https://github.com/rubel75/fold2Bloch/blob/821df9b0e0d76fa7b7e4f0e5846001f7fb3df57f/Utils/ubs.m > ] in order to reproduce the plot shown in Tutorial 1. > > Notice that .unfolded in the tutorial [1] should be changed to .f2b. > > [1] > https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms > [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14284.html > > On 5/20/2016 12:56 AM, Dr. Sanjeev Kumar Srivastava wrote: >> Dear Gavin/Maciej/All >> >> Thank you very much for the help and the suggestion. >> >> I have now installed the 2014a version of MatLab (earlier I had a lower >> version), but still have the same problem with ubs_dots.m. However, the >> ubs.m file provided by Gavin worked absolutely well. I really don't >> understand why I am having the problem with the former! >> >> Certainly, I shall be waiting for Maciej's code. >> >> However, at this stage, I would like to know which file (apart from the >> .struct and .klist_band) from a previous SCF calculation I should import to >> the directory where I want to do the fold2Bloch? If I understand right, I >> need to provide a .unfolded file, and then fold2Bloch creates a .f2b file >> for the final plotting. But I don't find any .unfolded file in a Wien2K >> calculation! >> >> Best regards >> >> Sanjeev >> >> >> Dr. Sanjeev Kumar Srivastava >> Associate Professor >> Department of Physics >> Indian Institute of Technology Kharagpur >> Kharagpur 721302 >> India >> >> Ph.: 0091-3222-283854 (Office) >> 0091-3222-283855 (Residence) >> Mobile: 0091-9735444091 >> -- >> >> - Original Message - >> From: "Maciej Polak" <maciej.po...@pwr.edu.pl> >> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> >> Sent: Thursday, May 19, 2016 6:12:26 PM >> Subject: Re: [Wien] fold2Bloch installation problem. >> >> 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 t
Re: [Wien] fold2Bloch installation problem.
Dear Gavin/Maciej/All Thank you very much for the help and the suggestion. I have now installed the 2014a version of MatLab (earlier I had a lower version), but still have the same problem with ubs_dots.m. However, the ubs.m file provided by Gavin worked absolutely well. I really don't understand why I am having the problem with the former! Certainly, I shall be waiting for Maciej's code. However, at this stage, I would like to know which file (apart from the .struct and .klist_band) from a previous SCF calculation I should import to the directory where I want to do the fold2Bloch? If I understand right, I need to provide a .unfolded file, and then fold2Bloch creates a .f2b file for the final plotting. But I don't find any .unfolded file in a Wien2K calculation! Best regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Maciej Polak" <maciej.po...@pwr.edu.pl> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Thursday, May 19, 2016 6:12:26 PM Subject: Re: [Wien] fold2Bloch installation problem. 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 could have made, but none gave me the errors you got. What version of matlab are you running? Try one of those I mentioned, since they definitely work. I'm sure one of your coworkers will have those versions, and for this stage of unfolding you only need your unfolded file and the ubs_dots.m, WIEN2k is no longer needed. As for the klist_band file generator. I'm working on that intensively and I believe it should be ready in a week or two. The stage it is at now is definitely not user friendly but i'm working on that too. I will let you know when its finished. Best regards Maciej Polak ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] fold2Bloch installation problem.
Hi
Can I still get help with the ubs_dots.m execution problem I mentioned earlier
so that I can at least run the tutorials on fold2Bloch? The contents of the .m
file I have got are appended below as suggested earlier.
Best regards
Sanjeev
Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India
Ph.: 0091-3222-283854 (Office)
0091-3222-283855 (Residence)
Mobile: 0091-9735444091
--
- Original Message -
From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in>
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Sent: Wednesday, May 18, 2016 12:35:30 PM
Subject: Re: [Wien] fold2Bloch installation problem.
I'll be waiting for Dr. Polak's code.
Regards
Sanjeev
----------------
Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India
Ph.: 0091-3222-283854 (Office)
0091-3222-283855 (Residence)
Mobile: 0091-9735444091
--
- Original Message -
From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in>
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Sent: Wednesday, May 18, 2016 10:28:42 AM
Subject: Re: [Wien] fold2Bloch installation problem.
Thanks a lot Gavin and Oleg.
Following is the ubs_dots.m file which I downloaded and ran in Matlab and got
the error. To understand the unfolding/folding concepts and be able to use it,
it seems I need more of knowledge. Will come back to you when I can frame the
question much more precisely.
$$
function ubs_dots
% Plot undolded band structure
%
% modified 21 Jan 2016
%% Init. parameters
KPATH = [1/2 0 0; ...
0 0 0; ...
1/2 1/2 0]; % k-point path
FOLDS = [1 2 3]; % multiplicity in the corresponding directions used when
constructing the super-cell
KLABEL = {'L'; 'G'; 'X'};
finpt = '6-atom2D.f2b'; % input file name
Ef = 0.372141; % Fermi energy (Ry)
ERANGE = [Ef-0.1 Ef+0.15]; % energy range for plot (Ry)
ry2ev = 13.605698066; % Ry -> eV conversion factor
pwr = 1/1; % power for result plotting
% 1 - linear scale, 1/2 - sqrt, etc.
% 0 - folded bands (needs wth = 0)
msz = 10; % marker size for plot
lwdth = 0.5; % plot line width
PLTSZ = [1 1 600/1.5 300/1.5]; % plot size
wth = 0.05; % threshold weight
clrmp = jet;% flipud(gray)
% flipud(pink)
% flipud(hot)
% flipud(autumn)
% cool
% flipud(bone)
% flipud(jet)
% jet
G = [0.038904 -0.012968 -0.012968;
0.00 0.036679 -0.018340;
0.00 0.00 0.031765]; % Reciprocal latt. vect. from *.outputkgen
%% INITIALIZATION
[KEIG, EIG, W] = readinput(finpt); % read input data from file
% EIG - energy eigenvalues
% KEIG - k-list for eigenvalues
% W - list of characters
%% MAIN
L = [];
ENE = [];
WGHT = [];
for i=1 : 3
G(i,:)=G(i,:)*FOLDS(i); % rescale reciprocal lattice vectors
end % from supercell to primitive cell
dl = 0; % cumulative length of the path
KPATH = coordTransform(KPATH,G);
KEIG = coordTransform(KEIG,G);
XTICKS = [0];
for ikp = 1 : size(KPATH,1)-1
B = KPATH(ikp,:) - KPATH(ikp+1,:);
dk = sqrt(dot(B,B));
XTICKS = [XTICKS; XTICKS(ikp)+dk];
for j = 1 : length(EIG)
if EIG(j) > ERANGE(1) && EIG(j) < ERANGE(2) && W(j) >= wth
dist = dp2l( KEIG(j,:) , KPATH(ikp,:) , KPATH(ikp+1,:) );
if dist < eps % k-point is on the path
A = KPATH(ikp,:) - KEIG(j,:);
x = dot(A,B)/dk;
if x > 0 && x-dk < eps % k-point is within the path range
L = [L; x+dl]; % append k-point coordinate along the path
ENE = [ENE; EIG(j)]; % append energy list
WGHT = [WGHT; W(j)];
end
end
end
end
dl = dl + dk;
end
%% Plot results
hFig = figure(1);
% Fig 1(a)
subplot(1,2,1);
set(hFig, 'Position', PLTSZ, 'PaperPositionMode','auto')
map = colormap(clrmp);
WGHTRS = rescale(WGHT,pwr);
scatter(L,(ENE-Ef)*ry2ev, WGHTRS*msz, WGHTRS,'LineWidth',lwdth);
hold on;
axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
yticks = get(gca,'ytick');
set(gca,'YTick',yticks);
for i = 1 : length(yticks)
newYTick{i} = sprintf('%1.1f',yticks(i));
end
set(gca,'YTickLabel',newYTick);
hline = plot([0 XTICKS(end)],[0 0]); % Fermi level
set(hline,'Color','k','LineStyle','--');
set(gca,'XTick'
Re: [Wien] fold2Bloch installation problem.
I'll be waiting for Dr. Polak's code.
Regards
Sanjeev
Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India
Ph.: 0091-3222-283854 (Office)
0091-3222-283855 (Residence)
Mobile: 0091-9735444091
--
- Original Message -
From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in>
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Sent: Wednesday, May 18, 2016 10:28:42 AM
Subject: Re: [Wien] fold2Bloch installation problem.
Thanks a lot Gavin and Oleg.
Following is the ubs_dots.m file which I downloaded and ran in Matlab and got
the error. To understand the unfolding/folding concepts and be able to use it,
it seems I need more of knowledge. Will come back to you when I can frame the
question much more precisely.
$$
function ubs_dots
% Plot undolded band structure
%
% modified 21 Jan 2016
%% Init. parameters
KPATH = [1/2 0 0; ...
0 0 0; ...
1/2 1/2 0]; % k-point path
FOLDS = [1 2 3]; % multiplicity in the corresponding directions used when
constructing the super-cell
KLABEL = {'L'; 'G'; 'X'};
finpt = '6-atom2D.f2b'; % input file name
Ef = 0.372141; % Fermi energy (Ry)
ERANGE = [Ef-0.1 Ef+0.15]; % energy range for plot (Ry)
ry2ev = 13.605698066; % Ry -> eV conversion factor
pwr = 1/1; % power for result plotting
% 1 - linear scale, 1/2 - sqrt, etc.
% 0 - folded bands (needs wth = 0)
msz = 10; % marker size for plot
lwdth = 0.5; % plot line width
PLTSZ = [1 1 600/1.5 300/1.5]; % plot size
wth = 0.05; % threshold weight
clrmp = jet;% flipud(gray)
% flipud(pink)
% flipud(hot)
% flipud(autumn)
% cool
% flipud(bone)
% flipud(jet)
% jet
G = [0.038904 -0.012968 -0.012968;
0.00 0.036679 -0.018340;
0.00 0.00 0.031765]; % Reciprocal latt. vect. from *.outputkgen
%% INITIALIZATION
[KEIG, EIG, W] = readinput(finpt); % read input data from file
% EIG - energy eigenvalues
% KEIG - k-list for eigenvalues
% W - list of characters
%% MAIN
L = [];
ENE = [];
WGHT = [];
for i=1 : 3
G(i,:)=G(i,:)*FOLDS(i); % rescale reciprocal lattice vectors
end % from supercell to primitive cell
dl = 0; % cumulative length of the path
KPATH = coordTransform(KPATH,G);
KEIG = coordTransform(KEIG,G);
XTICKS = [0];
for ikp = 1 : size(KPATH,1)-1
B = KPATH(ikp,:) - KPATH(ikp+1,:);
dk = sqrt(dot(B,B));
XTICKS = [XTICKS; XTICKS(ikp)+dk];
for j = 1 : length(EIG)
if EIG(j) > ERANGE(1) && EIG(j) < ERANGE(2) && W(j) >= wth
dist = dp2l( KEIG(j,:) , KPATH(ikp,:) , KPATH(ikp+1,:) );
if dist < eps % k-point is on the path
A = KPATH(ikp,:) - KEIG(j,:);
x = dot(A,B)/dk;
if x > 0 && x-dk < eps % k-point is within the path range
L = [L; x+dl]; % append k-point coordinate along the path
ENE = [ENE; EIG(j)]; % append energy list
WGHT = [WGHT; W(j)];
end
end
end
end
dl = dl + dk;
end
%% Plot results
hFig = figure(1);
% Fig 1(a)
subplot(1,2,1);
set(hFig, 'Position', PLTSZ, 'PaperPositionMode','auto')
map = colormap(clrmp);
WGHTRS = rescale(WGHT,pwr);
scatter(L,(ENE-Ef)*ry2ev, WGHTRS*msz, WGHTRS,'LineWidth',lwdth);
hold on;
axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
yticks = get(gca,'ytick');
set(gca,'YTick',yticks);
for i = 1 : length(yticks)
newYTick{i} = sprintf('%1.1f',yticks(i));
end
set(gca,'YTickLabel',newYTick);
hline = plot([0 XTICKS(end)],[0 0]); % Fermi level
set(hline,'Color','k','LineStyle','--');
set(gca,'XTick',XTICKS);
set(gca,'XTickLabel',KLABEL);
set(gca,'XGrid','on', 'GridLineStyle','-');
caxis([0 1]); % normalize intensities to 1
xlabel('Wave vector')
ylabel('Energy (eV)')
axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
box on
hold off
% Fig 1(b)
subplot(1,2,2);
DAT = linspace(0,1,10);
DATX = ones(size(DAT));
DATRS = rescale(DAT,pwr);
scatter(DATX,DAT, DATRS*msz, DATRS,'LineWidth',lwdth);
caxis([0 1])
ylabel('Spectral weight')
% SAVE plot as *.eps
print( [finpt '.eps'], '-depsc')
% -
function W = coordTransform(V,G)
% transform vector V(:,3) in G(3,3) coord. system -> W(:,3) in Cartesian
coordinates
% G vector elements are in columns!
W = zeros(size(V));
G = G'; % transform G
for i = 1:length(V)
W(i,:) = G(1,:)*V(i,1) + G(2,:)*V(i,2) + G(3,:)*V(i,3);
end;
%
Re: [Wien] fold2Bloch installation problem.
if denomabs < eps
display(X1); display(X2);
error('X1 = X2');
end;
numer = cross( X0-X1 , X0-X2 );
numerabs = sqrt(dot(numer,numer));
RES = numerabs/denomabs;
% -
$
Best regards
Sanjeev
------------
Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India
Ph.: 0091-3222-283854 (Office)
0091-3222-283855 (Residence)
Mobile: 0091-9735444091
--
- Original Message -
From: "Oleg Rubel" <oru...@lakeheadu.ca>
To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Sent: Tuesday, May 17, 2016 8:37:10 PM
Subject: Re: [Wien] fold2Bloch installation problem.
In addition to Dr. Abo suggestions: Generation of the k-path for unfolding can
be tricky. It is generated keeping in mind the k-path you aim for the plot
after unfolding + k-points that are not explicitly on the path, but can
contribute there after unfolding. For instance, is you aim for the path
(0,0,0)-(0,0,1/2) to plot with Matlab script, the *.klist_band should include
points between (0,0,-1/2)-(0,0,1/2). More complex paths need much more
thinking, though.
Maciej Polak from Wroclaw is working on a code to assist with the *.klist_band
generation for unfolding. As far as I know he is ready to release it. You might
have the first opportunity to test :)
As to the Matlab error, it might be useful to share the script in full.
Oleg
> On May 17, 2016, at 08:38, Gavin Abo <gs...@crimson.ua.edu> wrote:
>
> Regarding the matlab error, that is probably something Dr. Rubel would need
> to look into. It might have something to do with the eps variable that is
> used (on line 60). I don't see it defined in a preceding line.
>
> The .klist_band should be created just like before a band structure
> calculation, either using XCrySDen, the WIEN2k templates, or by hand. It
> looks like the .unfolded was replaced by .f2b. The .f2b file is created by
> fold2Bloch.
>
> On 5/16/2016 10:35 PM, Dr. Sanjeev Kumar Srivastava wrote:
>> Dear Oleg/Gavin/Wien2K users
>>
>> I am trying to follow the instructions. However, I am getting the following
>> error in MatLab:
>>
>>>> ubs_dots
>> ??? Error using ==> axis>LocSetLimits
>> Vector must have 4, 6, or 8 elements.
>>
>> Error in ==> axis at 96
>> LocSetLimits(ax(j),cur_arg);
>>
>> Error in ==> ubs_dots at 84
>> axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
>> %%
>>
>> Certainly, I need your help here.
>>
>> Further, the Tutorial directories contain case.klist_band, case.struct and
>> case.unfolded files. They must have come from a previous calculation.
>> case.struct is clear, but which are the files from the previous run that
>> should be copied as .klist_band (perhaps generated after a bandstructure
>> calculation) and .unfolded in a new directory for fold2Bloch calculations? I
>> hope I am able to express myself properly.
>>
>> Best regards
>>
>> Sanjeev
>>
>>
>>
>>
>> Dr. Sanjeev Kumar Srivastava
>> Associate Professor
>> Department of Physics
>> Indian Institute of Technology Kharagpur
>> Kharagpur 721302
>> India
>>
>> Ph.: 0091-3222-283854 (Office)
>> 0091-3222-283855 (Residence)
>> Mobile: 0091-9735444091
>> --
>>
>> - Original Message -
>> From: "Oleg Rubel" <oru...@lakeheadu.ca>
>> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
>> Sent: Monday, May 16, 2016 4:47:10 PM
>> Subject: Re: [Wien] fold2Bloch installation problem.
>>
>> Please check fold2Bloch/Utils/ubs_dots.m
>> It is a matlab script. Variables in “Init. parameters” section should be
>> modified for your individual structure.
>> If I recall correctly, matlab R2014a was the latest version that creates
>> “petty” dot plots. Mathworks modified their plot engine later and
>> acknowledged that this broke some features.
>>
>> Oleg
>>
>>> On May 16, 2016, at 2:36 AM, Dr. Sanjeev Kumar Srivastava
>>&g
Re: [Wien] fold2Bloch installation problem.
Once again, the angry faces are a combination of x and (. Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Tuesday, May 17, 2016 10:10:53 AM Subject: Re: [Wien] fold2Bloch installation problem. In continuation with my last mail.. Sorry! The angry faces represent just the set of characters x( ---------------- Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Tuesday, May 17, 2016 10:05:13 AM Subject: Re: [Wien] fold2Bloch installation problem. Dear Oleg/Gavin/Wien2K users I am trying to follow the instructions. However, I am getting the following error in MatLab: >> ubs_dots ??? Error using ==> axis>LocSetLimits Vector must have 4, 6, or 8 elements. Error in ==> axis at 96 LocSetLimits(ax(j),cur_arg); Error in ==> ubs_dots at 84 axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)]) %% Certainly, I need your help here. Further, the Tutorial directories contain case.klist_band, case.struct and case.unfolded files. They must have come from a previous calculation. case.struct is clear, but which are the files from the previous run that should be copied as .klist_band (perhaps generated after a bandstructure calculation) and .unfolded in a new directory for fold2Bloch calculations? I hope I am able to express myself properly. Best regards Sanjeev ---- Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Oleg Rubel" <oru...@lakeheadu.ca> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, May 16, 2016 4:47:10 PM Subject: Re: [Wien] fold2Bloch installation problem. Please check fold2Bloch/Utils/ubs_dots.m It is a matlab script. Variables in “Init. parameters” section should be modified for your individual structure. If I recall correctly, matlab R2014a was the latest version that creates “petty” dot plots. Mathworks modified their plot engine later and acknowledged that this broke some features. Oleg > On May 16, 2016, at 2:36 AM, Dr. Sanjeev Kumar Srivastava > <sanj...@iitkgp.ac.in> wrote: > > Dear Gavin/Wien2K users > > Can I get the next set of instructions - how to plot the bandstructure after > the unfolding? > > Best regards > > Sanjeev > > > Dr. Sanjeev Kumar Srivastava > Associate Professor > Department of Physics > Indian Institute of Technology Kharagpur > Kharagpur 721302 > India > > Ph.: 0091-3222-283854 (Office) > 0091-3222-283855 (Residence) > Mobile: 0091-9735444091 > -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] fold2Bloch installation problem.
In continuation with my last mail.. Sorry! The angry faces represent just the set of characters x( Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Tuesday, May 17, 2016 10:05:13 AM Subject: Re: [Wien] fold2Bloch installation problem. Dear Oleg/Gavin/Wien2K users I am trying to follow the instructions. However, I am getting the following error in MatLab: >> ubs_dots ??? Error using ==> axis>LocSetLimits Vector must have 4, 6, or 8 elements. Error in ==> axis at 96 LocSetLimits(ax(j),cur_arg); Error in ==> ubs_dots at 84 axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)]) %% Certainly, I need your help here. Further, the Tutorial directories contain case.klist_band, case.struct and case.unfolded files. They must have come from a previous calculation. case.struct is clear, but which are the files from the previous run that should be copied as .klist_band (perhaps generated after a bandstructure calculation) and .unfolded in a new directory for fold2Bloch calculations? I hope I am able to express myself properly. Best regards Sanjeev ---------------- Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Oleg Rubel" <oru...@lakeheadu.ca> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, May 16, 2016 4:47:10 PM Subject: Re: [Wien] fold2Bloch installation problem. Please check fold2Bloch/Utils/ubs_dots.m It is a matlab script. Variables in “Init. parameters” section should be modified for your individual structure. If I recall correctly, matlab R2014a was the latest version that creates “petty” dot plots. Mathworks modified their plot engine later and acknowledged that this broke some features. Oleg > On May 16, 2016, at 2:36 AM, Dr. Sanjeev Kumar Srivastava > <sanj...@iitkgp.ac.in> wrote: > > Dear Gavin/Wien2K users > > Can I get the next set of instructions - how to plot the bandstructure after > the unfolding? > > Best regards > > Sanjeev > > > Dr. Sanjeev Kumar Srivastava > Associate Professor > Department of Physics > Indian Institute of Technology Kharagpur > Kharagpur 721302 > India > > Ph.: 0091-3222-283854 (Office) > 0091-3222-283855 (Residence) > Mobile: 0091-9735444091 > -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] fold2Bloch installation problem.
Dear Oleg/Gavin/Wien2K users I am trying to follow the instructions. However, I am getting the following error in MatLab: >> ubs_dots ??? Error using ==> axis>LocSetLimits Vector must have 4, 6, or 8 elements. Error in ==> axis at 96 LocSetLimits(ax(j),cur_arg); Error in ==> ubs_dots at 84 axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)]) %% Certainly, I need your help here. Further, the Tutorial directories contain case.klist_band, case.struct and case.unfolded files. They must have come from a previous calculation. case.struct is clear, but which are the files from the previous run that should be copied as .klist_band (perhaps generated after a bandstructure calculation) and .unfolded in a new directory for fold2Bloch calculations? I hope I am able to express myself properly. Best regards Sanjeev ------------ Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Oleg Rubel" <oru...@lakeheadu.ca> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, May 16, 2016 4:47:10 PM Subject: Re: [Wien] fold2Bloch installation problem. Please check fold2Bloch/Utils/ubs_dots.m It is a matlab script. Variables in “Init. parameters” section should be modified for your individual structure. If I recall correctly, matlab R2014a was the latest version that creates “petty” dot plots. Mathworks modified their plot engine later and acknowledged that this broke some features. Oleg > On May 16, 2016, at 2:36 AM, Dr. Sanjeev Kumar Srivastava > <sanj...@iitkgp.ac.in> wrote: > > Dear Gavin/Wien2K users > > Can I get the next set of instructions - how to plot the bandstructure after > the unfolding? > > Best regards > > Sanjeev > > > Dr. Sanjeev Kumar Srivastava > Associate Professor > Department of Physics > Indian Institute of Technology Kharagpur > Kharagpur 721302 > India > > Ph.: 0091-3222-283854 (Office) > 0091-3222-283855 (Residence) > Mobile: 0091-9735444091 > -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] fold2Bloch installation problem.
Dear Gavin/Wien2K users Can I get the next set of instructions - how to plot the bandstructure after the unfolding? Best regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, May 16, 2016 11:56:21 AM Subject: Re: [Wien] fold2Bloch installation problem. Dear Gavin Thanks a lot. It just worked so smoothly! I realize now that instead of downloading the package, I was saving individual files from web and that led to the html thing. Best regards Sanjeev ---------------- Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Gavin Abo" <gs...@crimson.ua.edu> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, May 16, 2016 3:01:36 AM Subject: Re: [Wien] fold2Bloch installation problem. It looks like there is probably something wrong with your file fold2Bloch.F90. In the compiler output, it looks like it found html tags like in fold2Bloch.F90. If you look at the fortran code [ https://github.com/rubel75/fold2Bloch/blob/master/fold2Bloch.F90 ], it does not look like it should have any html it that file. I was not able to reproduce the problem when following the install instructions [ https://github.com/rubel75/fold2Bloch/wiki/Installation ] as you can see below. Downloaded and unzipped fold2Bloch: username@computername:~$ wget -O fold2Bloch.zip https://github.com/rubel75/fold2Bloch/archive/master.zip ... username@computername:~$ unzip fold2Bloch.zip ... username@computername:~$ mv fold2Bloch-master/ fold2Bloch/ Compiled fold2Bloch: username@computername:~/Downloads$ cd fold2Bloch/ username@computername:~/Downloads/fold2Bloch$ ifort -warn all -diag-disable 8290 -traceback -free util.F fold2Bloch.F90 -o fold2Bloch Tested the installation following Tutorial 1 [ https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms ]: username@computername:~/fold2Bloch$ cd Tutorials/Tutorial_1/ username@computername:~/fold2Bloch/Tutorials/Tutorial_1$ mkdir 6-atom2D username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp ../6-atom2D.* . username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ init_lapw -b -numk 100 ... username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ run_lapw ... in cycle 6ETEST: .000569195000 CTEST: .0004724 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ x lapw1 -band ... username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ mkdir f2b username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp 6-atom2D.vector 6-atom2D.struct 6-atom2D.klist_band f2b username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cd f2b username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ mv 6-atom2D.klist_band 6-atom2D.klist username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ fold2Bloch -c 6-atom2D.vector 1:2:3 username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ ~/fold2Bloch/fold2Bloch -c 6-atom2D.vector 1:2:3 *** ** Fold2Bloch V 1.05 ** ** Build May 29, 2014 ** *** Complex calculation indicated FILE TO PROCESS: 6-atom2D.vector /\/\/\ UNFOLDING VECTOR FILE /\/\/\ Processing K-Point: 0.000 0.909 0.000 Processing K-Point: 0.000 0.818 0.000 Processing K-Point: 0.000 0.727 0.000 Processing K-Point: 0.000 0.636 0.000 Processing K-Point: 0.000 0.545 0.000 Processing K-Point: 0.000 0.455 0.000 Processing K-Point: 0.000 0.364 0.000 Processing K-Point: 0.000 0.273 0.000 Processing K-Point: 0.000 0.182 0.000 Processing K-Point: 0.000 0.091 0.000 Processing K-Point: 0.000 0.000 0.000 Processing K-Point: 0.000 0.000 0.867 Processing K-Point: 0.000 0.000 0.733 Processing K-Point: 0.000 0.000 0.600 Processing K-Point: 0.000 0.000 0.467 Processing K-Point: 0.000 0.000 0.333 Processing K-Po
Re: [Wien] fold2Bloch installation problem.
Dear Gavin Thanks a lot. It just worked so smoothly! I realize now that instead of downloading the package, I was saving individual files from web and that led to the html thing. Best regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- - Original Message - From: "Gavin Abo" <gs...@crimson.ua.edu> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, May 16, 2016 3:01:36 AM Subject: Re: [Wien] fold2Bloch installation problem. It looks like there is probably something wrong with your file fold2Bloch.F90. In the compiler output, it looks like it found html tags like in fold2Bloch.F90. If you look at the fortran code [ https://github.com/rubel75/fold2Bloch/blob/master/fold2Bloch.F90 ], it does not look like it should have any html it that file. I was not able to reproduce the problem when following the install instructions [ https://github.com/rubel75/fold2Bloch/wiki/Installation ] as you can see below. Downloaded and unzipped fold2Bloch: username@computername:~$ wget -O fold2Bloch.zip https://github.com/rubel75/fold2Bloch/archive/master.zip ... username@computername:~$ unzip fold2Bloch.zip ... username@computername:~$ mv fold2Bloch-master/ fold2Bloch/ Compiled fold2Bloch: username@computername:~/Downloads$ cd fold2Bloch/ username@computername:~/Downloads/fold2Bloch$ ifort -warn all -diag-disable 8290 -traceback -free util.F fold2Bloch.F90 -o fold2Bloch Tested the installation following Tutorial 1 [ https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms ]: username@computername:~/fold2Bloch$ cd Tutorials/Tutorial_1/ username@computername:~/fold2Bloch/Tutorials/Tutorial_1$ mkdir 6-atom2D username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp ../6-atom2D.* . username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ init_lapw -b -numk 100 ... username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ run_lapw ... in cycle 6ETEST: .000569195000 CTEST: .0004724 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ x lapw1 -band ... username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ mkdir f2b username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp 6-atom2D.vector 6-atom2D.struct 6-atom2D.klist_band f2b username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cd f2b username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ mv 6-atom2D.klist_band 6-atom2D.klist username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ fold2Bloch -c 6-atom2D.vector 1:2:3 username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ ~/fold2Bloch/fold2Bloch -c 6-atom2D.vector 1:2:3 *** ** Fold2Bloch V 1.05 ** ** Build May 29, 2014 ** *** Complex calculation indicated FILE TO PROCESS: 6-atom2D.vector /\/\/\ UNFOLDING VECTOR FILE /\/\/\ Processing K-Point: 0.000 0.909 0.000 Processing K-Point: 0.000 0.818 0.000 Processing K-Point: 0.000 0.727 0.000 Processing K-Point: 0.000 0.636 0.000 Processing K-Point: 0.000 0.545 0.000 Processing K-Point: 0.000 0.455 0.000 Processing K-Point: 0.000 0.364 0.000 Processing K-Point: 0.000 0.273 0.000 Processing K-Point: 0.000 0.182 0.000 Processing K-Point: 0.000 0.091 0.000 Processing K-Point: 0.000 0.000 0.000 Processing K-Point: 0.000 0.000 0.867 Processing K-Point: 0.000 0.000 0.733 Processing K-Point: 0.000 0.000 0.600 Processing K-Point: 0.000 0.000 0.467 Processing K-Point: 0.000 0.000 0.333 Processing K-Point: 0.000 0.000 0.200 Processing K-Point: 0.000 0.000 0.067 \/\/\/ UNFOLDING FINISHED SUCCESSFULLY \/\/\/ Number of K points processed: 18 Data was written to: 6-atom2D.f2b Data format: KX, KY, KZ, Eigenvalue(Ry), Weight 6-atom2D.klist matches the vector file. The above output indicates that the fold2Bloch executable ran successfully. On 5/15/2016 5:24 AM, Dr. Sanjeev Kumar Srivastava wrote: > Dear Wien2K users > > I am trying to compile fold2Bloch with the prescribed command line : > > ifort -warn all -traceback -free util.F fold2Bloch.F90 -o fold2Bloch > > but am getting errors which reads at the end like the following: > > -^ > fold2Bloch.F90(1851): error
[Wien] fold2Bloch installation problem.
Dear Wien2K users I am trying to compile fold2Bloch with the prescribed command line : ifort -warn all -traceback -free util.F fold2Bloch.F90 -o fold2Bloch but am getting errors which reads at the end like the following: -^ fold2Bloch.F90(1851): error #5276: Unbalanced parentheses if (args(j).eq.-r) then --^ fold2Bloch.F90(1863): error #5276: Unbalanced parentheses elseif (args(j).eq.-c) then -^ (1865): catastrophic error: Too many errors, exiting (2794): catastrophic error: Too many fatal errors, exiting [ Aborting due to internal error. ] compilation aborted for fold2Bloch.F90 (code 1) Please help. Dr. Sanjeev Kumar Srivastava Associate Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
