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executing error, band dispersion problem
Date: 2015/11/07 08:15
Name: Barati

Hello everyone,

I am struggling with a “band dispersion” problem.
I am trying to execute my input file with the following command:

% ./openmx input_file_name.dat

and I get the following error:

Error: unexpected input in "% ./openmx input_file_name.dat"

any idea how to fix it?

PS:
I'm working in the directory where my input file is.
I am using the latest version of OpenMX under R 3.2.2 on Win10 (64-bit).

R version 3.2.2 (2015-08-14) -- "Fire Safety"
Copyright (C) 2015 The R Foundation for Statistical Computing
Platform: x86_64-w64-mingw32/x64 (64-bit)

thanks.
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Re: executing error, band dispersion problem ( No.1 )
Date: 2015/11/09 19:16
Name: Artem Pulkin

You have a syntax error in your input file.
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Re: executing error, band dispersion problem ( No.2 )
Date: 2015/11/11 07:42
Name: Barati

Dear Artem,

Thank you for your comment.
First, I tough there might be something wrong with the installation,
so I tried it also on Linux and I got the same error.

I am trying to calculate electronic band structure of Bi2Se3.
Here is the parts of my output file which I guess make the bug:

DATA.PATH /ehsan/openmx3.7/DFT_DATA13/PAO

Species.Number 2
<Definition.of.Atomic.Species
Bi Bi8.0-s2p2d1f1 Bi_PBE13
Se Se7.0-s2p2d1 Se_PBE13
Definition.of.Atomic.Species>
.
.
.
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization nc # On|Off|NC
.
.
.
scf.spinorbit.coupling on
scf.restart on
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
Band.dispersion on
Band.Nkpath 2

I still feel that there is something wrong with the installation,
because after installing

LAPACK (and BLAS),
FFTW,
MPI library such as MPICH2 and OpenMPI

there should be directories 'source', 'work', 'DFT_DATA13 created, as explained in

http://www.openmx-square.org/openmx_man3.7/node4.html

but I get the directory DFT_DATA13 only.

I appreciate any new suggestion.

Regards.



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Re: executing error, band dispersion problem ( No.3 )
Date: 2015/11/11 19:56
Name: Artem Pulkin

OK, so previously you had a problem with R. Well, I cannot help you with that. I do not think that the problem is in OpenMX. If you want help please provide both input and output.
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Re: executing error, band dispersion problem ( No.5 )
Date: 2015/11/12 23:45
Name: Barati

And the output should look like Fig 3(a) in the following paper.

http://citeseerx.ist.psu.edu/viewdoc/download;jsessionid=6026E32DB0D8E36A7E1EB13C340E6E39?doi=10.1.1.468.1187&rep=rep1&type=pdf


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Re: executing error, band dispersion problem ( No.6 )
Date: 2015/11/13 19:52
Name: Artem Pulkin

Look, execute it in bash, not from R.
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Re: executing error, band dispersion problem ( No.7 )
Date: 2015/11/14 19:17
Name: Barati

Thank you. I will sort it out.
Cheers.
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