Error with non-self-consistent calculations on Vasp 5.3

[duncand]

I was using Vasp 5.2.2 on the Ranger supercomputer and have not had issues before with doing non-self-consistent calculations. However, since moving over to the newer Stampede system, which uses Vasp 5.3.3, I have found that the same input files no longer work for me. In particular, after NELM electronic iterations are performed, the program terminates unexpectedly before writing any output files.

For what it's worth, the end of the logfile looks something like this:

RMM: 50 -0.495020007092E+03 0.68650E-01 -0.10744E-01223659 0.130E-01
TACC: MPI job exited with code: 1
TACC: Shutdown complete. Exiting.

Sometimes, in the logfile, I have also gotten messages like this. It does not always happen, and I am not sure if it is correlated with my my inability to do non-SC calculations:

WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 **


Normally, a non-self-consistent calculation is done after a self-consistent one to either generate a good DOS (using a denser MP mesh) or to generate a band structure (by supplying specific k-points in the KPOINTS file). The program fails in the same manner regardless of what k-points I specify. Even reusing the same mesh that was used for the original self-consistent calculation results in the program terminating unexpectedly.

Can you give any guidance as to what I can try in order to fix this problem? I'll give some example steps below, including my INCAR, for how I go about calculating the DOS of a monoclinic HfO2 supercell.


Thank you in advance.



Steps for getting HfO2 DOS:

1) Self-consistent ionic relaxation (36 Hf atoms and 76 O atoms) using LDA+U with the Hf_pv and O_s PAW PP's. 2 nodes with 16cores/node were used. The following tags were also used in the INCAR (this is not the INCAR file in its entirety, though):

NELM = 40
EDIFF = 1e-6
NSW = 50
EDIFFG = -5e-3
ISIF = 2
IBRION = 1
POTIM = 0.2
NBANDS = 612
PREC = H
ISPIN = 2
LWAVE = .TRUE.
LCHARG = .TRUE.

2) Non-self-consistent electronic relaxation using the CHGCAR from the previous step. The k-points file can be altered to increase the density of the k-mesh, but I still have this error even when the file is left unchanged.

The following is my unabridged INCAR file:


SYSTEM = Hf O

Start parameter for this Run:
ISTART = 0
ICHARG = 1

Electronic Relaxation 1
IALGO = 48
NELM = 50
NELMIN = 0
NELMDL = 3
EDIFF = 1E-08

Ionic Relaxation
EDIFFG = -5E-02
IBRION = -1
ISIF = 0
NSW = 0

# Precision tags
PREC = H
ISPIN = 2
NBANDS = 612
NEDOS = 600

# Precision tags exclusive to very large cells
ENAUG = 1 # Sets NGXF = NGX. Use only if ADDGRID=TRUE
LSCALU = .FALSE. # Use .FALSE. if doing a very large cell

# Calculation tags that generally do not need to be changed
ADDGRID = .TRUE # Use TRUE to reduce noise in forces
ISMEAR = 0 # Use 0 for mixed systems, -5 for semiconductor
ISYM = 0
SYMPREC = 1e-8
LREAL = Auto
LPLANE = .True.
LMAXMIX = 4

# Parallelization tags
NCORE = 16 # Cores/orbital (set = cores/node)
NSIM = 2

LORBIT = 10 # Use 10 to write site-projected DOS

# Output-related tags
LWAVE = .TRUE # Write WAVECAR
LCHARG = .TRUE # Write CHGCAR
LELF = .TRUE # Write ELFCAR
LVTOT = .TRUE # Write LOCPOT

LDAU = .TRUE
LDAUTYPE = 2
LDAUL = 2 1
LDAUU = 9 8
LDAUJ = 0 0
LDAUPRINT = 2
__________________

Finally, the end result is that on iteration 1(50), the program will terminate as described above. I never had this problem on the system I used previously.

Thank you.

Dan
<span class='smallblacktext'>[ Edited ]</span>

[support_vasp]

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