My Community

Dear all,

I intend to do a GW calculation with vasp 5.2.2. First, I tried the examples Si and BN. The Si calculation finish successfully, but the BN calculation just stuck at calculation initialization, the following is the OUTCAR file:

total amount of memory used by VASP on root node 79781. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 11866. kBytes
fftplans : 274. kBytes
grid : 1505. kBytes
one-center: 6. kBytes
HF : 25. kBytes
nonlr-proj: 43. kBytes
wavefun : 36062. kBytes

Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 33
(NGX = 24 NGY = 24 NGZ =100)
gives a total of 2673 points

initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 8.0000000 magnetization
keeping initial charge density in first step


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


Maximum index for augmentation-charges 219 (set IRDMAX)


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


FEWALD: cpu time 0.00: real time 0.00


then the calculation will no go anymore.

INCAR_DFT

System=GW

ISMEAR=0
SIGMA=0.05

LOPTICS=.TRUE.

ALGO=Fast

NBANDS=160


INCAR_GW0


System=GW

ISMEAR=0
SIGMA=0.05

LOPTICS=.TRUE.

ALGO=GW0

NBANDS=160

NOMEGA=64

NELM=4


Any comments will be appreciated, thank you in advanced!





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

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