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oncvpsp

Pseudopotential development

The official repository of the oncvpsp Fortran code to generate optimized norm-conserving Vanderbilt pseudopotentials.

Installation and usage

With CMake

  1. make a build directory in the root of the repository like /path/to/oncvpsp/build
  2. cd into the build directory
  3. run cmake .. from the build directory a. to enable Libxc, pass the flag -DLibxc_ROOT=/path/to/libxc b. to provide a path to LAPACK/BLAS, pass the flag(s) -DLAPACK_ROOT=/path/to/lapack, -DBLAS_ROOT=/path/to/blas (which might be the same as LAPACK!) c. to change the build type (debug vs. release), pass the flag -DCMAKE_BUILD_TYPE="Debug" or -DCMAKE_BUILD_TYPE="Release" d. to set the installation directory, pass the flag -DCMAKE_INSTALL_PREFIX=/path/to/installation
  4. run make all >& make.log (builds the executable targets oncvpsp, oncvpsp_nr, and oncvpsp_r)
  5. cd .. to go back to the root of the repository
  6. in the root of the repository run set_path to set up the test scripts
  7. cd tests/data && ./TEST.sh to run the tests

With make

  1. edit make.inc (or copy it from older oncvpsp-3*)

  2. make all >& make.log

  3. cd tests/data; evaluate TEST.report

The code provided here is intended for a Linux or Unix system with a Fortran 95 compiler. Your system must have lapack and blas installed to compile ONCVPSP, and gnuplot installed and in your $PATH to run it as recommended. If these are not already on your system, they are available from and . As of release 3.2.3 and beyond, libxc is supported for versions at least to libxc-2.2.1, available here.

To take advantage of the improved graphics in release 3.1.1, gnuplot version 4.6 (or later) is required (see release_notes.md for a workaround if this is not available).

To compile, edit makefile.inc in this directory appropriately for your libraries, compiler, and optimization flags. In the main directory,

make all >& make.log

and the executables oncvpsp.x and oncvpsp_nr.x should be created in src. As of version 2.0.1, the relativistic executable oncvpsp_r.x is also made. I have most recently been using gfortran-4.7.2, but most of the code has been successfully compiled using an old ifort compiler.

Make runs ./set_path script. This sets the correct path for your installation in the various shell scripts in scripts, and duplicates them in the tests directory.

Make then runs tests/data/Test.sh testing a full set of features (as of 3.2.1). For each .dat file, this produces a .out file. This is compared with tests/ref/.out using the fldiff utility from Abinit, and produces .diff, and summary lines from all diffs are collected in TEST.report. If a reported summary error appears to be non-trivial, look at the .diff.

If tests/compare.sh fails, check the first line of scripts/fldiff.pl and make sure it points to your perl executable. Running 83_Bi requires libxc, and the program will stop with an error message if this was not included.

Once you have successfully built the code it would be a good idea to follow the steps outlined in users_guide.

oncvpsp.x is designed to be run by the script run.sh found in tests. You will probably want to create a new directory in the oncvpsp main directory for your own psp input data and results. The input should be named .dat, and the output will be .out. The command in your new directory

../scripts/run.sh <prefix>

should run the code (5-10 seconds?), create .out in your directory, and start gnuplot to lead you through a series of plots ("hit enter to continue") to evaluate your results. The command

../scripts/replot.sh <prefix>

will do the obvious, and the command

../scripts/extract.sh <prefix> <pspdirectory>

will cause an ABINIT-readable pseudopotential file in the psp8 format, or a PWSCF-readable pseudopotential in the UPF format to be created in the ~/. The plotting and pseudopotential data are all saved in the .out file. The last input datum on the first data line determines which format is produced by ONCVPSP. A copy of the input data is also saved at the head of the .out file. The remaining text above the "DATA FOR PLOTTING" line reports a variety of consistency checks, information about the pseudo wave functions, diagnostic checks, and convergence information (now also plotted).

To use relativistic psps from release 2.0.2 with abinit, the supplied patch must be applied to abinit-7.4.3, the current release (01/20/2014). The patch should be copied into the abinit-7.4.3 main directory, the command

 patch -p0 <abinit-7.4.3_psp8.patch

executed, and "make" re-run. The new 7.6.1 patch works with 7.6.1 and 7.6.2. 7.6.3 and beyond no longer need patching.

The non-relativistic executable src/oncvpsp_nr.x is run by tests/run_nr.sh, and the fully-relativistic one src/oncvpsp_r.x by tests/run_r.sh. Please see the files in doc directory for details on the code, input file format, etc.

Documentation

Documentation available at https://oncvpsp.github.io/oncvpsp/

How to cite oncvpsp

If you use oncvpsp in your research, please consider citing the following work:

Optimized norm-conserving Vanderbilt pseudopotentials D. R. Hamann Phys. Rev. B 88, 085117 (2013) 10.1103/PhysRevB.88.085117

@article{PhysRevB.88.085117,
  title = {Optimized norm-conserving Vanderbilt pseudopotentials},
  author = {Hamann, D. R.},
  journal = {Phys. Rev. B},
  volume = {88},
  issue = {8},
  pages = {085117},
  numpages = {10},
  year = {2013},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.88.085117},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.88.085117}
}

License

See the License File.