[Wien] fold2Bloch installation problem.
Oleg Rubel
orubel at lakeheadu.ca
Mon May 16 13:17:10 CEST 2016
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 <sanjeev at 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
> ------------------------------------------------------------------
>
> ----- Original Message -----
> From: "Dr. Sanjeev Kumar Srivastava" <sanjeev at iitkgp.ac.in>
> To: "A Mailing list for WIEN2k users" <wien at 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" <gsabo at crimson.ua.edu>
> To: "A Mailing list for WIEN2k users" <wien at 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 </td> 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 at computername:~$ wget -O fold2Bloch.zip
> https://github.com/rubel75/fold2Bloch/archive/master.zip
> ...
> username at computername:~$ unzip fold2Bloch.zip
> ...
> username at computername:~$ mv fold2Bloch-master/ fold2Bloch/
>
> Compiled fold2Bloch:
>
> username at computername:~/Downloads$ cd fold2Bloch/
> username at 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 at computername:~/fold2Bloch$ cd Tutorials/Tutorial_1/
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1$ mkdir 6-atom2D
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp
> ../6-atom2D.* .
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$
> init_lapw -b -numk 100
> ...
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ run_lapw
> ...
> in cycle 6 ETEST: .0005691950000000 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 at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ x
> lapw1 -band
> ...
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ mkdir f2b
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp
> 6-atom2D.vector 6-atom2D.struct 6-atom2D.klist_band f2b
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cd f2b
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ mv
> 6-atom2D.klist_band 6-atom2D.klist
> username at computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$
> fold2Bloch -c 6-atom2D.vector 1:2:3
> username at 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 #5276: Unbalanced parentheses
>> <td id="LC347" class="blob-code blob-code-inner js-file-line"> <span class="pl-k">if</span> (args(j)<span class="pl-k">.eq.</span><span class="pl-s"><span class="pl-pds">'</span>-r<span class="pl-pds">'</span></span>) <span class="pl-k">then</span> </td>
>> --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------^
>> fold2Bloch.F90(1863): error #5276: Unbalanced parentheses
>> <td id="LC350" class="blob-code blob-code-inner js-file-line"> <span class="pl-k">elseif</span> (args(j)<span class="pl-k">.eq.</span><span class="pl-s"><span class="pl-pds">'</span>-c<span class="pl-pds">'</span></span>) <span class="pl-k">then</span></td>
>> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------^
>> (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
>> ------------------------------------------------------------------
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