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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. 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. 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. 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 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. 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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