ABINIT Discussion Forums

This is more of a suggestion than a real problem in running molecular dynamics simulations with abinit. We found that with ionmov 12 (isokinetic) and 8 (Nose), abinit uses mdtemp to set the temperature. We wanted to try a NVE calculation with ionmov 6 and were surprised that mdtemp did not set the t...

Dear Matteo, Thanks for your helpful reply. I did succeed in the installation by using a more recent version of openmpi. The abinit -b output follows. At the end I have some documentation for the earlier openmpi version and its error messages. DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Ki...

I am always amazed and grateful when abinit compiles without error, but for 8.8.1, the script I have been using for several previous versions failed. The compile script that failed is: ----------------- #!/bin/tcsh source /etc/profile.d/modules.csh module load openmpi/1.6-intel ../configure --prefix...

Dear Marc, Thanks for your answer. My concern was whether calculations with pawoptmix=0 are likely to be trusted for PAW and I take your answer to mean yes. In my case, all I did was change pawoptmix=0 and the calculation ran correctly whereas with pawoptmix=1 the calculation was stuck at the first ...

For my PAW calculations, I usually choose pawoptmix=1, however for one example (Si), this seems to cause the program to stagnate. In a proper PAW calculation, can the pawoptmix=0 choice properly converge the one-center terms? In other words, I am not sure that I understand the use of this flag. Than...

Thanks Matteo, --with-trio-flavor="etsf_io+netcdf" worked well and seems to have solved the problem. With my open compiles of netcdf and etsf_io, it still did not work, but perhaps we can leave that mystery alone and get back to physics. Thanks so much for your help. Natalie

Using abinit 7.10.5, I would like to write out the full wavefunctions at the end of the calculation using pawprtwf 1 However, when it came time to write out the wavefunctions, the program gave the error message: message: | ETSF-IO support must be enabled in order to output AE PAW wavefunction. No ou...

Thanks so much! Somehow I thought that the "flavor" attribute was for loading optional packages. Apparently the software is
smart enough to know if you already have the optional packages??? In any case, it now works great. Thanks. Natalie

Dear Yann,
The file is too big apparently. I tried gzip, but that is not allowed. Can I extract a part of it that you would
like to see? Perhaps I will email you a link to the file. THanks for your help. Natalie

Dear Forum, This is probably a silly question, but I have been unable to "enable" libxc with my abinit compilation. For example, using the configure options (as reported in the config.log file - missing some quotes) ../configure --prefix=/home/natalie/EL6/publiccode/abinit/abinit-7.4.3 --e...

Thanks Alain and Marc! Your help is very much appreciated. Natalie

Dear Alain, It does seem to be running in parallel wth your most recent suggestion. It will take a while to finish, but it looks like this is a "fix"? Did I define the variables in the wrong order or what do you suggest in general? Is nkpt=#processes the default? In any case, Thanks, Natalie

I failed to upload the file to the forum. But it is available on the unlinked webpage http://www.wfu.edu/~natalie/papers/pwpa ... abinit.bz2

The PAW function should be very similar to the one on the web page, but we changed a few parameters and have not updated the web page since Marc Torrent improved the code. I will upload a bzip2 file. Natalie

Dear Alain, I tried to rerun the job with the two different values of MALLOC_CHECK_=0 or MALLOC_CHECK_=1 and the results look identical to me. I am using intel 11.1 for fortran and mpich2 and the compiler linked to the following libraries: FC_LIBS=" -L/opt/intel111-libs/mpich2-1.0.8p1/lib -lmpi...

I have very little experience with running abinit in the parallel mode. I did recently install 6.4.2 and did check one of the parallel jobs in the test suite and also successfully ran a parallel job with bccLi, but the input file for black phosphorus is giving the following error: ITER STEP NUMBER 1...