The boundary condition is specified by the variable iperiodic in the namelist &system.Ĭalculations are usually achieved in two steps first, the ground state calculation is carried out and then electron dynamics calculations in real time is carried out. SALMON describes electron dynamics in systems with both isolated and periodic boundary conditions. Note that many variables have their default values so that it is not necessary to give values for all variables.ĭescriptions of the variables may appear at any position if they are between &namelist and /. & namelist1 variable1 = int_value variable2 = 'char_value' / & namelist2 variable1 = real8_value variable2 = int_value1, int_value2, int_value3 /Ī block of namelists starts with &namelist line and ends with / line.īetween two lines of &namelist and /, descriptions of variables and their values appear. Unified-pseudopotential-format (NC type only in SALMON) fhi can be obtained from the ABINIT website (this is a part of previous atomic data files for the ABINIT code).įritz-Haber-Institute (FHI) pseudopotentialsįormat 8 for ABINIT norm-conserving pseudopotentials In SALMON, several formats of pseudopotentials may be usable (listed below).įor example, pseudopotentials with an extension. You may find pseudopotentials of some elements in the samples prepared in Exercises. SALMON utilizes norm-conserving (NC) pseudpotentials.įilenames of pseudopotentials should be written in the input file. If there were any problems to use CMake tools in your environment, you may use the GNU make tools. See Troubleshooting of the Installation Process.įor the installation of SALMON, we adopt the CMake tools as the first option. If no numerical library is installed on your computer system, you may need to install BLAS/LAPACK by yourself. See Additional options in configure.py script. If you use other compilers, you may need to change build scripts (CMake). One of the following library packages for linear algebra:įujitsu Scientific Subroutine Library 2 (SSL-II) SALMON assumes users have one of the following compilers: In this guide, it is assumed that readers have a basic knowledge of Linux and its command line operations.įor the installation of SALMON, following packages are required.įortran90/C compiler.
0 kommentar(er)
