problem for the supercell

Message

hpaudel · #1 Post by **hpaudel** » Thu Mar 15, 2012 4:59 pm

Dear VASP users,

I am simulating for the alloy. First I am trying to fix its geometry. I made a super cell with 40 atoms in it. I need to dope with other element (Sn) so I need enough number of atoms to get certain level of doping. I got a problem on such big supercell, the job could not complete. For smaller size supercell I can run but not for this big supercell.

I got the following error file

|
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Full k-point grid generated |
| Inversion symmetry is not applied |
| |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
6 additional processes aborted (not shown)
1 process killed (possibly by Open MPI).

OUTCAR file stop after this lines,

NGX = 57 NGY = 57 NGZ = 57
(NGX =120 NGY =120 NGZ =120)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 400.0000000 magnetization 40.0000000 40.0000000 40.0000000
keeping initial charge density in first step

--------------------------------------------------------------------------------------------------------

Maximum index for non-local projection operator 4165

Here is my POSCAR.

SYSTEM = PbSnTe
1.00000000
13.10000000 13.10000000 0.00000000
0.00000000 13.10000000 13.10000000
13.10000000 0.00000000 13.10000000
20 20
Cartesian
0.00000000 0.00000000 0.00000000 #Pb
3.27500000 0.00000000 3.27500000 #Pb
0.00000000 3.27500000 3.27500000 #Pb
0.00000000 6.55000000 6.55000000 #Pb
3.27500000 3.27500000 6.55000000 #Pb
3.27500000 6.55000000 3.27500000 #Pb
6.55000000 0.00000000 6.55000000 #Pb
6.55000000 3.27500000 3.27500000 #Pb
6.55000000 6.55000000 0.00000000 #Pb
3.27500000 9.82500000 6.55000000 #Pb
6.55000000 6.55000000 6.55000000 #Pb
6.55000000 9.82500000 3.27500000 #Pb
9.82500000 3.27500000 6.55000000 #Pb
9.82500000 6.55000000 3.27500000 #Pb
9.82500000 9.82500000 0.00000000 #Pb
0.00000000 9.82500000 9.82500000 #Pb
3.27500000 6.55000000 9.82500000 #Pb
6.55000000 3.27500000 9.82500000 #Pb
9.82500000 0.00000000 9.82500000 #Pb
3.27500000 3.27500000 0.00000000 #Pb
3.27500000 3.27500000 3.27500000 #Te
6.55000000 6.55000000 3.27500000 #Te
6.55000000 3.27500000 6.55000000 #Te
3.27500000 6.55000000 6.55000000 #Te
3.27500000 9.82500000 9.82500000 #Te
6.55000000 6.55000000 9.82500000 #Te
6.55000000 9.82500000 6.55000000 #Te
9.82500000 3.27500000 9.82500000 #Te
9.82500000 6.55000000 6.55000000 #Te
9.82500000 9.82500000 3.27500000 #Te
6.55000000 13.10000000 9.82500000 #Te
9.82500000 9.82500000 9.82500000 #Te
9.82500000 13.00000000 6.55000000 #Te
13.10000000 6.55000000 9.82500000 #Te
13.10000000 9.82500000 6.55000000 #Te
13.10000000 13.10000000 3.27500000 #Te
3.27500000 13.10000000 13.10000000 #Te
6.55000000 9.82500000 13.10000000 #Te
9.82500000 6.55000000 13.10000000 #Te
13.10000000 3.27500000 13.10000000 #Te

Here is my INCAR

SYSTEM = PbSnTe
ISTART = 0 # 0 start fr. scratch, no wavefunction WAVECAR need,
# 2 start from previous WAVECAR
ICHARG = 2 # 2 start fr. scratch,
# 1 read from CHGCAR,
# 0 Calculate from WAVE function
# 11 read charge density from CHGCAR
#and keep constant during the subsequent run
LREAL=.TRUE. # reciprocal space projection scheme .FALSE.
# automatic real space projection scheme AUTO?
ISPIN = 1 # non spin polarized calculations 1
# spin polarized calculations 2
LSORBIT = .TRUE. # Include spin-orbit intercation
#LORBIT = 11
#LORBMOM = 11
#MAGMOM = 2*1
LMAXMIX = 4
SAXIS = 0 0 1 # Direction of spin axis
EDIFF = 0.0001 # Convergency of ELECTRONIC iteration
EDIFFG = -0.01 # Convergency of IONIC iteration
# "-" mean the condition for FORCE
ENCUT = 350 # Energy cuttoff, need to test your value
LWAVE = .TRUE. # Save wavefunction WAVECAR or not
LCHARG = .TRUE. # Save CHGCAR charge density
NELM = 200 # Maximum number of electronic iteration
NSW = 0 # maximum number of ionic iteration
# 0 or 1 mean there is no relaxation (fix everything)

IALGO = 48
#NGX=60
#NGY=60
#NGZ=60
#PREC = ACCURATE

#GGA = PE # This is defult in case of PAW_PBE.

IBRION = -1 # -1 Ions won't move
# 2 Do relaxation, ions will move after every ionic iteration
#ISIF = 2 # stress, relaxation, volume change
POTIM = 0.10 # time step for ionic-motion
TEBEG = 0.0 # start temperature
TEEND = 0.0 # final temperature
ISMEAR = 0 # 0 gaussian smearing
# -5 tetrahedron method
SIGMA = 0.2 # Width of smearing

#SYMPREC = 1e-7

ISYM = 0

I used 5x5x5 k-points. What should I make change here so that the job will run for the supercell.

Thank you.

b_lack · #2 Post by **b_lack** » Fri Mar 16, 2012 3:22 am

I also experiences this kind of things many times, until i realize my memory is to low.

When your system suddenly freezing for a few second is also because memory, but I'm not sure about your case