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[求助]
各位大侠进来看一下哇,计算石墨烯态密度时出现警告,是什么意思?
警告信息:warning:small aliasing(wrap around )errors must be expected
INCAR:
ENCUT=900
ISTART=1
ICHARG=11
ISMEAR=-5
RWIGS=1.630
NEDOS=1000
NPAR=4
PREC=Accurate
KPOINTS:
Automatic generation
0
Monhkorst-Pack
25 25 1
0.0 0.0 0.0
DOSCAR内容:
8 8 1 0
0.4768423E+02 0.4919024E-09 0.4919024E-09 0.1820440E-08 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
是哪个参数设错了吗?请诸位大侠多多指教
下面是计算中的程序运行:
miller@linux-fta2:~/Graphene/Graphene parameter confirm 2X2 supercell> mpirun -np 8 vasp
running on 8 nodes
distr: one band on 2 nodes, 4 groups
vasp.5.2.12 11Nov11 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
number of k-points has changed, file: 64 present: 169
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
charge-density read from file: unknown
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785625904418E+02 -0.78563E+02 -0.87913E+02 10336 0.937E+01
DAV: 2 -0.807586776550E+02 -0.21961E+01 -0.21627E+01 9792 0.208E+01
DAV: 3 -0.808018902474E+02 -0.43213E-01 -0.43183E-01 11816 0.288E+00
DAV: 4 -0.808028935706E+02 -0.10033E-02 -0.10030E-02 9992 0.390E-01
DAV: 5 -0.808029253733E+02 -0.31803E-04 -0.31797E-04 7880 0.598E-02
1 F= -.80802925E+02 E0= -.80802925E+02 d E =0.000000E+00
writing wavefunctions
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The partial DOS and the PROCAR file are not evaluated for NPAR/=1 |
| please rerun with NPAR=1 |
| |
-----------------------------------------------------------------------------
miller@linux-fta2:~/Graphene/Graphene parameter confirm 2X2 supercell>
[ 来自小组 石墨烯 ]
[ Last edited by 甲斐之虎 on 2013-10-5 at 21:11 ] |
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