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Posted: **Fri Apr 21, 2023 6:06 am**

I am a beginner in VASP with only two months of experience,Kindly help me in clarifying the doubts.
I have been trying to do the DOS and Band structure calculation for heterofullerene system XC59 where X= B.N.Al,Si ,P,As,Ge,Ga and As ,using GGA PBE method , Lattice parameters are taken as a=b=c=25 and a=b=c=15 with encut of 500eV . the out put file show error as :
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 18 PID 257291 RUNNING AT compute26
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
Why does this happen?Please help me to solve the problem

Posted: **Mon Apr 24, 2023 9:31 am**

Dear Mausumi,

According to you INCAR file:

Code: Select all

...
 ALGO = N
 IALGO = 38
...

and the naming convention (INCAR 2) I suspect you have produced a WAVECAR file in a preceding run.
If this assumption is correct, could you post the INCAR, KPOINTS, OUTCAR and stdout of the first step?

However, your POSCAR

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optimised_BC60_only_opt                 
   1.00000000000000     
     8.9562501907000005    0.0000000000000000    0.0000000000000000
     0.0000000000000000    8.9562501907000005    0.0000000000000000
     0.0000000000000000    0.0000000000000000    8.9562501907000005
   C    B 
    59     1
...

is relatively large for your KPOINTs file:

Code: Select all

Automatic mesh
0
Monkhorst Pack
25  25  25
0  0  0

I suggest you start with a coarser KPOINT and increase the number of k-points until convergence is reached.
Note, for ISMEAR=-5 you require a k-grid that allows to span enough tetrahedrons, e.g. 3x3x3 should suffice.

Best,
Merzuk

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DOS and Band Structure Calculation

DOS and Band Structure Calculation

Re: DOS and Band Structure Calculation