ABINIT Discussion Forums

Thanks, gmatteo! When I use prtden=1, the calculation runs successfully. However, I see no change in the band structure compared to the non-spin orbit coupling case (I expect the spin orbit coupling to split a few of the degenerate bands). I will double-check my input file, but just to verify: with ...

Hi, I would like to calculate a band structure with spin orbit coupling included. I am using the GGA-PBE PAW datasets available from m. In addition to the standard variables defining the crystal structure, my input file includes the following to compute the band structure and specify the use of spin...

Hi, I'm calculating the band structure of WS2, but in the output file, there is no space between the first two energies listed for any of the k-points. For example: kpt# 1, nband= 26, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -567.79173-567.03922 -15.32297 -15.24286 -13.37412 -13.18934...

I've added that line to my config file and recompiled. I've attached the log file from running the first part of the Wannier90 tutorial. For reference, this is my config file: with_trio_flavor="netcdf+etsf_io" with_etsf_io_incs="-I/opt/local/include/gcc" with_netcdf_incs="-I...

Thanks for your input! I've submitted a post to the 'link to other codes' section and I will look into whether or not I selected fftw-3 during compilation of wannier90 (although I don't believe I did).

Hi, I am running ABINIT v.7.8.2 on my MacBookPro (from around 2011), running OS 10.6.8 (snow leopard). I would like to link ABINIT with Wannier90 and I have installed ABINIT with Wannier90. However, when I run the first part of the Wannier90 tutorial provided on the ABINIT website, the job is interr...

Hi, I have the most recent versions of fftw-3 and fftw-3-single (versions 3.3.4_1) that port offers. The result of nm /opt/local/lib/libfftw3f.a | grep dfftw_cleanup is warning: nm: no name list warning: nm: no name list warning: nm: no name list warning: nm: no name list warning: nm: no name list S...

Thank you for your replies. Torrent- I have tried installing it as a Macports package using that command, and it installs properly as long as I don't try and link with fftw3. However, if I try to install it with macports using 'sudo port install abinit +fftw3' then I receive the same error that I ge...

Hi, I am trying to install Abinit-7.8.2 on my MacBook Pro, running snow leopard (10.6.8), Intel core i7 processor. I'm using the gcc48 set of compilers, which I installed from macports. I am using the following config file: prefix="/usr/local" with_trio_flavor="netcdf+etsf_io" wi...

Thank you! I used macports to install everything with the same compilers, and now have a functional version of ABINIT!

Hi, Thank you for your help! I have compiled libxc using macports, which was successful. When I try compiling, I receive the error that external libxc support does not work. I have attached the config.log file. At one point in the log file, it says: Fatal Error: Wrong module version '10' (expected '...

Hi, I am compiling Abinit-7.8.2 on Mac OS 10.6.8 with the following config file: prefix="/usr/local" with_trio_flavor="netcdf+etsf_io" with_netcdf_incs="-I/usr/local/include" with_netcdf_libs="-L/usr/local/lib -lnetcdf -lnetcdff" with_fft_flavor="fftw3&qu...

Sorry, I will check their forums. Thank you for your suggestion.

Hi, I would like to install the fftw3 library to use with ABINIT. I am currently trying to install fftw-3.3.4 on Mac OS 10.6.8 (snow leopard). I have been using the following steps to install: ./configure --enable-sse2 --enable-shared CC=/usr/bin/gcc-4.2 CPP=/usr/bin/cpp-4.2 F77=/usr/local/bin/gfort...

Hi, Thank you, I have successfully compiled the new version of Abinit (7.8.2). However, I cannot get the tests to run properly. In the tests directory, I run ./runtests.py and get the following output: Traceback (most recent call last): File "./runtests.py", line 457, in <module> sys.exit(...

Hi, I'm trying to compile Abinit-7.2.2 on a 32-bit Ubunutu 14 system. I am using the following .ac configuration file: enable_mpi="yes" enable_mpi_io="yes" with_mpi_prefix="/usr" with_netcdf_incs="-I/usr/include" with_netcdf_libs="-L/usr/lib -lnetcdf -lne...