4
$\begingroup$

I have been trying to find the binding energy of a water molecule with a crystalline silica slab and want to use vasp. whenever I try to use vasp for this purpose i get this error. Also, can someone point out how to find the binding energy(dispersion corrected) for a succesful vasp run.

INCAR file

SYSTEM   = SCF of deprotonated silanol site 
 NWRITE   = 2

 PREC = Accurate

 Startparameter for this Run:
   ISTART =   0      #Default: ISTART = 1 if WAVECAR exists, = 0 else
   ICHARG =   2      #Default: ICHARG = 2 if ISTART=0, = 0 else
   #ISPIN  =   1

 Write flags
   NCORE  = 4           have all processors work on same wave functions
   LPLANE = .TRUE.    distribute each wave over processors
   LWAVE  =  .FALSE.  do not write WAVECAR file
   LCHARG = .FALSE.  do not write CHGCAR file

 Electronic Relaxation 1
#  ENCUT  = largest ENMAX from POTCAR-file
   EDIFF  = 1.00E-05 # stopping-criterion for ELM
   LREAL  = A # real-space projection
   
 Ionic relaxation
   EDIFFG = -0.001 # stopping-criterion for IOM
   ISMEAR = 0
   SIGMA  = 0.05
   NSW    = 0
   IBRION = -1
   ISIF   = 2
   ISYM   = 0
   
 Electronic relaxation 2
   ALGO   = Normal
   
 vdW corrections
   IVDW   =  11
   
 Exchange correlation treatment:
   GGA    = PE

vasp log file :

DAV:  35    -0.398634684225E+04   -0.90636E-03   -0.26555E-03 15140   0.211E-02    0.142E-01
DAV:  36    -0.398634820622E+04   -0.13640E-02   -0.19706E-04 14710   0.141E-02    0.128E-01
DAV:  37    -0.398634870970E+04   -0.50349E-03   -0.33971E-04 12830   0.112E-02    0.100E-01
DAV:  38    -0.398634950378E+04   -0.79408E-03   -0.26015E-04 13120   0.950E-03    0.502E-02
DAV:  39    -0.398635001301E+04   -0.50923E-03   -0.12996E-04 10720   0.763E-03    0.926E-02
DAV:  40    -0.398635017043E+04   -0.15741E-03   -0.44403E-05  9740   0.507E-03    0.805E-02
DAV:  41    -0.398635035368E+04   -0.18326E-03   -0.80287E-05 10390   0.484E-03    0.388E-02
DAV:  42    -0.398635060039E+04   -0.24671E-03   -0.29288E-05  9470   0.397E-03    0.262E-02

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 20 PID 31874 RUNNING AT r15r20n02
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 21 PID 31875 RUNNING AT r15r20n02
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 22 PID 31876 RUNNING AT r15r20n02
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

the system contains 630 atoms.

$\endgroup$
7
  • 1
    $\begingroup$ I don't know if VASP has a direct way to compute the binding energy like GAUSSIAN has, but here are some discussion about how to calculate the binding energy between two systems: link1, link2 and link3. $\endgroup$
    – Camps
    Mar 15, 2023 at 20:55
  • $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future !!! $\endgroup$ Mar 15, 2023 at 20:57
  • $\begingroup$ @Camps , i use three isolated systems to find the binding energy, basically i am looking for (product energies - reactant energies). This input file is for a single system. $\endgroup$
    – Xdrake
    Mar 15, 2023 at 21:04
  • $\begingroup$ Could it possibly be a memory issue? Could try reducing the kpoint mesh or using more cores/nodes for more memory to test if it's really a memory issue. $\endgroup$
    – CW Tan
    Mar 16, 2023 at 8:13
  • $\begingroup$ I reduced the kpoint mesh to see if that will help. the job is still waiting in the queue. hopefully it will work $\endgroup$
    – Xdrake
    Mar 16, 2023 at 15:30

1 Answer 1

2
$\begingroup$

It was killed, this indicates something externally killed it. Likely a manager for the cluster preventing you from running long jobs on the front end or the job simply ran out of time.

Simply submit the job to the queue with more time.

$\endgroup$
2
  • $\begingroup$ Do you see any error with the INCAR file? $\endgroup$
    – Xdrake
    Mar 16, 2023 at 2:56
  • $\begingroup$ I don't think so, maybe include your job submission script if this is being used on a cluster. You can remove any information that is too identifying such as usernames / full paths. $\endgroup$ Mar 16, 2023 at 3:31

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .