Out of memory error in calculating band structure

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Out of memory error in calculating band structure

Postby augolotti » Fri Apr 13, 2018 8:35 pm

Dear all,

I am trying to calculate the band structure of a simple system, a monolayer of NaCl in an orthorhombic supercell, however I am unable to get a result. I either get an out-of-memory error from the cluster (48 cpus per node and 2 nodes with 190GB of RAM) or the calculation gets stuck until the maximum walltime is reached and I cannot figure out why this happens. As the procedure, I have first relaxed the system, then I look for bands with a non-self-consistent calculation based on previous WAVECAR and CONTCAR (->POSCAR). This is the INCAR I used:

Code: Select all
SYSTEM = Free standing ClNa 12x5 supercell
ISTART = 1
ICHARG = 11
ISPIN = 1
PREC = Accurate
NWRITE = 3 #med-high verbosity

# controlling scf
EDIFF = 0.0001 #electronic accuracy
NELM =  100 # max number of scf steps
ENCUT = 250
#NBANDS = 
ISMEAR = 1 #second-order m-p
SIGMA = 0.1 #half of default
LREAL = A
IMIX = 1
AMIX = 0.2
BMIX = 0.00001
ALGO = All

# controlling relaxation
NSW = 0 # number of ionic step in relax
IBRION = -1 #cg relax
ISIF = 0 #not calculating the stresses

# controlling dos plot
LORBIT = 11
RWIG = 1.111 1.757
NEDOS = 301

# output files settings
LWAVE = .FALSE. #wfcs for dos and bands
LCHARG = .FALSE. #charge for dos, bands,  postprocess
LVHAR = .FALSE. #potential for checking

# parallel settings
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 4
NCORE = 48
KPAR = 8

# optB88 functional settings
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.2200000000
LUSE_VDW = .TRUE.
AGGAC = 0.0000


and this is the KPOINTS file:
Code: Select all
Band Path G-X-S-Y-G-S
20
Line-mode
rec
0.0000000000 0.0000000000 0.0000000000 !G
0.5000000000 0.0000000000 0.0000000000 !X

0.5000000000 0.0000000000 0.0000000000 !X
0.5000000000 0.5000000000 0.0000000000 !S

0.5000000000 0.5000000000 0.0000000000 !S
0.0000000000 0.5000000000 0.0000000000 !Y

0.0000000000 0.5000000000 0.0000000000 !Y
0.0000000000 0.0000000000 0.0000000000 !G

0.0000000000 0.0000000000 0.0000000000 !G
0.5000000000 0.5000000000 0.0000000000 !S


Any help to figure this out would be really appreciated, thank you.

Best,

Aldo Ugolotti

PhD student
Department of Materials Science
Università degli Studi di Milano-Bicocca
Milano, Italy
Aldo Ugolotti

PhD student
Department of Materials Science
Università degli Studi di Milano-Bicocca
Milano, Italy
augolotti
Newbie
Newbie
 
Posts: 1
Joined: Fri Mar 30, 2018 7:04 pm

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