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标题: 这个异质结怎样调整 INCAR 才能优化成功？ [打印本页]

作者
Author: wmg166 时间: 2022-12-9 13:53
标题: 这个异质结怎样调整 INCAR 才能优化成功？
请教大神，这个异质结怎样调整 INCAR 才能优化成功？当前的INCAR  收敛标准是：

ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  90          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-06       (SCF energy convergence; in eV)
Ionic Relaxation
NSW =  200       (Max ionic steps)
IBRION =  2          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02       (Ionic convergence; eV/AA)
# ISYM =  2          (Symmetry: 0=none; 2=GGA; 3=hybrids)

优化200步，OSIZCAR:
               DAV: 6 -0.684474875304E+03 0.28433E-06 -0.24039E-04 31744 0.309E-02 0.134E-02
               DAV: 7 -0.684474865387E+03 0.99170E-05 -0.77587E-05 31424 0.191E-02 0.489E-03
            DAV: 8 -0.684474865653E+03 -0.26619E-06 -0.89358E-06 29632 0.613E-03
            200 F= -.68447487E+03 E0= -.68446309E+03  d E =-.377916E-02

OUTCAR ： DAV: 6 -0.684474875304E+03 0.28433E-06 -0.24039E-04 31744 0.309E-02 0.134E-02
DAV: 7 -0.684474865387E+03 0.99170E-05 -0.77587E-05 31424 0.191E-02 0.489E-03
DAV: 8 -0.684474865653E+03 -0.26619E-06 -0.89358E-06 29632 0.613E-03
200 F= -.68447487E+03 E0= -.68446309E+03  d E =-.377916E-02
curvature:  -2.55 expect dE=-0.495E-01 dE for cont linesearch -0.788E-06
trial: gam= 1.12864 g(F)=  0.194E-01 g(S)=  0.000E+00 ort = 0.248E-03 (trialstep = 0.230E+00)
search vector abs. value=  0.273E+00
writing wavefunctions

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