Pseudopotentials

The core Coulomb potential in OpenMX is replaced by a tractable norm-conserving pseudopotential proposed by Troullier and Martine [20]. Although the pseudopotentials can be generated using ADPACK which is a program package for atomic density functional calculations and available from a web site (http://www.openmx-square.org/), for your convenience we offer databases (http://www.openmx-square.org/) of the pseudopotentials. They are database (2004) and database (2006). If you want to use pseudopotentials stored in the database, then copy them to the directory, 'openmx3.5/DFT_DATA/VPS/' or 'openmx3.5/DFT_DATA06/VPS/'. You can freely utilize these data in terms of GNU-GPL, but we cannot offer any warranty on these data. The assignation of pseudopotentials can be made using a keyword 'Definition.of.Atomic.Species' as in the case of specification of basis functions as follows:

   <Definition.of.Atomic.Species
     H   H4.0-s2p1        H_CA
     C   C4.5-s2p2        C_CA
   Definition.of.Atomic.Species>

The pseudopotential file can be specified in the third column, and the file must be existing in the directory 'DFT_DATA/VPS' or 'DFT_DATA06/VPS/'. In the specification of atomic coordinates, it is required to give the number of electrons for up- and down-spins at each atom as follows:

   <Atoms.SpeciesAndCoordinates
     1   C      0.000000    0.000000    0.000000     2.0  2.0 
     2   H     -0.889981   -0.629312    0.000000     0.5  0.5
     3   H      0.000000    0.629312   -0.889981     0.5  0.5
     4   H      0.000000    0.629312    0.889981     0.5  0.5
     5   H      0.889981   -0.629312    0.000000     0.5  0.5
   Atoms.SpeciesAndCoordinates>

where the sixth and seventh columns give the number of up and down initial spin charges for each atom, respectively. The sum of up and down charges for the atomic element should be the number of electrons which is taken into account in the pseudopotential generation. Then, the proper number for each pseudopotential can be found in the pseudopotential file, *.vps. For example, you will see the following line in the file 'C_CA.vps' for carbon atom in the database (2006).

    valence.electron            4.0000

The number '4.0' corresponds to the number of electrons which is taken into account in the pseudopotential generation. So, we see in above example that the sum of up (2.0) and down (2.0) spins charges is 4.0 for 'C' in the specification of 'Atoms.SpeciesAndCoordinates'.

When you make pseudopotentials using ADPACK by yourself, you should pay attention to the following points.

• Check whether unphysical calculations have been caused by the ghost states or not. Because of the use of the separable form, the ghost states often appear. You should check whether the pseudopotentials are appropriate or not by performing calculations of simple systems before you calculate systems that you are interested in. To avoid the generation of the ghost states, the multiple separable form proposed by Blochl could be useful [22].
• Make smooth core densities for the partial core correction. If not so, numerical instabilities appear often, since a high energy cutoff is needed for accurate numerical integrations.

You will find the further details in the manual of the program package 'ADPACK'.