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>
GW calculation
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GW calculation
Last edited by corbin on Mon May 23, 2011 7:10 am, edited 1 time in total.
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Re: GW calculation
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