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谢谢楼上各位的帮助。现将最新的计算结果帖出来。
INCAR:
SYSTEM= Zn2O2
ENCUT=520
NSW = 200
IBRION = 2
ISIF = 2
EDIFFG=-0.02
ISMEAR=0
IALGO=48
LREAL=.FALSE.
LWAVE=.FALSE.
LAECHG=.FALSE.
KPOINTS:
k-points
0
Gamma
10 10 10
0 0 0
(注：也试过 10 10 6和5 5 3，结果几乎没什么不同)
POSCAR:
Zn2O2
1.0
3.2499001026 0.0000000000 0.0000000000
-1.6249500513 2.8144960486 0.0000000000
0.0000000000 0.0000000000 5.2066001892
Zn O
2 2
Direct
0.333333343 0.666666687 0.000000000
0.666666627 0.333333313 0.500000000
0.333333343 0.666666687 0.382499993
0.666666627 0.333333313 0.882499993
POTCAR选用paw_GGA
计算出来的CONTCAR:
Zn2O2
1.00000000000000
3.2499001025999998 0.0000000000000000 0.0000000000000000
-1.6249500512999999 2.8144960486000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.2066001891999996
Zn O
2 2
Direct
0.3333333429999996 0.6666666870000029 0.0004775130525153
0.6666666269999979 0.3333333129999971 0.5004775130525153
0.3333333429999996 0.6666666870000029 0.3820224799474879
0.6666666269999979 0.3333333129999971 0.8820224799474879
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
log:
running mpdallexit on compute-0-0
LAUNCHED mpd on compute-0-0 via
RUNNING: mpd on compute-0-0
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR Zn O
POSCAR found : 2 types and 4 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.155861533848E+03 0.15586E+03 -0.14010E+04 2688 0.137E+03
RMM: 2 0.305343805339E+02 -0.12533E+03 -0.19516E+03 2688 0.230E+02
RMM: 3 -0.112988536626E+02 -0.41833E+02 -0.31522E+02 2688 0.931E+01
RMM: 4 -0.200527016003E+02 -0.87538E+01 -0.52351E+01 2688 0.483E+01
RMM: 5 -0.211854578125E+02 -0.11328E+01 -0.61085E+00 2688 0.173E+01
RMM: 6 -0.213118388032E+02 -0.12638E+00 -0.74129E-01 2688 0.652E+00
RMM: 7 -0.213244916729E+02 -0.12653E-01 -0.87140E-02 2688 0.238E+00
RMM: 8 -0.213264923629E+02 -0.20007E-02 -0.14218E-02 2688 0.934E-01
RMM: 9 -0.213267534178E+02 -0.26105E-03 -0.19510E-03 4986 0.330E-01
RMM: 10 -0.213267600216E+02 -0.66038E-05 -0.70666E-05 3885 0.717E-02
RMM: 11 -0.213267614397E+02 -0.14180E-05 -0.98999E-06 3508 0.254E-02
RMM: 12 -0.213267615970E+02 -0.15732E-06 -0.89403E-07 2602 0.104E-02 0.105E+01
RMM: 13 -0.182346923556E+02 0.30921E+01 -0.60302E+00 5376 0.120E+01 0.370E+00
RMM: 14 -0.180806655185E+02 0.15403E+00 -0.18225E-01 5376 0.343E+00 0.187E+00
RMM: 15 -0.180499527824E+02 0.30713E-01 -0.63590E-02 5376 0.185E+00 0.298E-01
RMM: 16 -0.180485044226E+02 0.14484E-02 -0.40908E-03 5376 0.464E-01 0.990E-02
RMM: 17 -0.180490272488E+02 -0.52283E-03 -0.17016E-03 5045 0.218E-01 0.118E-01
RMM: 18 -0.180488021791E+02 0.22507E-03 -0.28796E-04 4185 0.980E-02 0.145E-02
RMM: 19 -0.180488021968E+02 -0.17732E-07 -0.22687E-05 3820 0.369E-02
1 F= -.18048802E+02 E0= -.18048797E+02 d E =-.180488E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.513E-03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.513E-03
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.180495058939E+02 -0.70371E-03 -0.12848E-01 5376 0.188E+00 0.238E-02
RMM: 2 -0.180491585934E+02 0.34730E-03 -0.68228E-04 4898 0.187E-01 0.134E-02
RMM: 3 -0.180491503906E+02 0.82028E-05 -0.14517E-05 3789 0.298E-02
2 F= -.18049150E+02 E0= -.18049146E+02 d E =-.348194E-03
trial-energy change: -0.000348 1 .order -0.000342 -0.000513 -0.000172
step: 1.5046(harm= 1.5046) dis= 0.00374 next Energy= -18.049188 (dE=-0.386E-03)
reached required accuracy - stopping structural energy minimisation |
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