Hello:
These days, I am trying to investigate a triple system co-li-Zn. I was very confused that when I run runstruct_vasp, an error message always appeared. It read "/POTCAR.Z: No such file or directoryot/paw_pbe/Co" when I run this command in directory 2.
The lat.in file was:
2.5 2.5 4.0 90 90 120
1 0 0
0 1 0
0 0 1
0.333333333 0.666666667 0.250000000 Zn,Li,Co
0.666666667 0.333333333 0.750000000 Zn,Li,Co
vasp.wrap file was:
[INCAR]
PREC = high
ISPIN=2
NSW=500
ENCUT = 500
ISMEAR = 1
SIGMA = 0.1
IBRION = 2
ISIF = 3
KPPRA = 1000
USEPOT = PAWPBE
DOSTATIC
MAGATOM=
The str.out file in the directory 2 was :
2.500000 0.000000 0.000000
-1.250000 2.165064 0.000000
0.000000 0.000000 4.000000
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
0.333333 0.666667 0.250000 Co
0.666667 0.333333 0.750000 Co
the vasp.out.relax file in the directory 2 was:
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.5.2.12 26May11 complex
POSCAR found : 1 types and 2 ions
ERROR: number of potentials on File POTCAR incompatible with number of species
INCAR : 1 POTCAR: 0
The error message was :
mana1974@ubuntu:~/software/work-atat/2$ runstruct_vasp
/POTCAR.Z: No such file or directoryot/paw_pbe/Co
tail: +: invalid number of lines
mana1974@ubuntu:~/software/work-atat/2$ Finding best cluster expansion…
done!
It seemed that there was no POTCAR.Z file in the corresponding directory. However, in fact, POTCAR.Z file did exist in that directory.
mana1974@ubuntu:~/software/vasp/pot/paw_pbe/Co$ ls
DDE.Z POTCAR POTCAR.Z PSCTR.Z V_RHFIN.Z V_TABIN.Z
mana1974@ubuntu:~/software/vasp/pot/paw_pbe/Co$
Interestingly, when I substituted the element Ca for Co in an example provided by the atat website. It can be run without any errors.
This example was :
4.1 4.1 4.1 90 90 90
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0 0 0 Co,Mg
0.5 0.5 0.5 O
mana1974@ubuntu:~/software$ cd work-atat4
mana1974@ubuntu:~/software/work-atat4$ maps -d &
[3] 39553
mana1974@ubuntu:~/software/work-atat4$ touch ready
mana1974@ubuntu:~/software/work-atat4$ Finding best structure…
done!
cd 0
mana1974@ubuntu:~/software/work-atat4/0$ runstruct_vasp
mana1974@ubuntu:~/software/work-atat4/0$ Finding best cluster expansion…
done!
The str.out file in directory 0 was:
4.100000 0.000000 0.000000
0.000000 4.100000 0.000000
0.000000 0.000000 4.100000
0.500000 -0.000000 0.500000
0.500000 0.500000 0.000000
0.000000 0.500000 0.500000
1.000000 1.000000 1.000000 Co
0.500000 0.500000 0.500000 O
Therefore, I really wanted to know where this error came from and how to solve it.
Can you help me with that?