"The Maximum index for Augmentation-charges (SET IRDMAX)" error is most-likely due to parallelization issues.
To check this, try running the code using just 1 cpu.
i.e. use:
PBS -l select=1:ncpus=8
mpirun -np 1 /path/to/executable/vasp_std
If this runs property, then the problem in on the parallelization.
How to solve this issue?
Please wait for some time (for update). If you have any thoughts on this, comment here.
In VASP calculation, generally, the ENCUT is taken from the given POTCAR file (ENMAX). For calculations with more than one species, the maximum value of the ENMAX is used in the calculation.
However, you may want to use a specific ENCUT in the calculation. How to do that?
To do this, just use the Tag ENCUT and specify the number.
For example:
ENCUT = 500 # this is in eV.
In VASP calculation, the exchange-correlation is defined by the pseudopotential used. To select the specific type of exchange-correlation, use GGA=TAG.
If you have .CIF file, creation of POSCAR is straightforward. However, creating input file (POSCAR) from xyz file format is some time tedious. This can be done using VESTA package.
Procedure.
1. First, open the .xyz file, say carbon_cluster.xyz.
2. Create a suitable unit-cell
3. Export as "VASP input file" (don't close the vesta project. this is needed again for the next step). Say you save this file as 'vasp.poscar' In this case you will not get any coordinates. But, you will get the structure of VASP input file (the unitcell specification may be wrong. Make necessary change in the unitcell size. At present there is no information on the atom type and coordinates. (Simply, you may create this file directly and skip to the next step). Rember, now we have 'vasp.poscar'
4. Now, go the vesta project, and export as xyz-coordinates. Now, you will get the vesta-created xyz file. As you know, xyz-coordinates have the information of atom time. Now copy all the coordinates (except the atom type). Paste these coordinates in vasp.poscar. Also modify the number of atoms for each type of atom.
5. Now, if you open this file vasp.poscar, you will see a unitcell. If there are extra atoms outside the unit-cell, remove them manually by selecting each atom. Make sure that all the atoms outside the unit-cell is removed.
6. Now, export and save as POSCAR.vasp which can be used in VASP calculations (as POSCAR file).
If this is not clear, let me know in the comments. I will elaborate on this.
This error "You are using the Gamma-point only version with more than one k-point or some other non Gamma k-point: error in vasp calculation" may occur in vasp calculation, if you are using wrong executable.
You may know that there are three different executable are created when you compile the VASP code.
vasp_gam
vasp_std
vasp_ncl
When to use these different executable is written given in this blog.
Now let us come to the reason for the error. You may have used vasp_gam (or vasp_ncl) with more than 1 k-points (given in KPOINTS input file).
So, check the KPOINTS file. If you use more than one k-point in KPOINTS file, you may need to use vasp_std executable.
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| You are using the Gamma-point only version with more than one k-point |
| or some other non Gamma k-point ) |
| |
-----------------------------------------------------------------------------
When you are running DFT or other calculations, you may have faced errors like this.
Segmentation fault; Core dumped.
These errors occur due to memory issues.
When you run the calculation, you are trying to access memory which you do not have access.
Go through this Wikipedia page.
You may also go through this page.
https://stackoverflow.com/questions/19641597/what-is-segmentation-fault-core-dumped
