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专业: 凝聚态物性 II ：电子结构
管辖: 量子化学

[交流] 【求助】VASP 收敛问题

INCAR 里面我设置的是 EDIFFG =    -1e-3
可力达到
TOTAL-FORCE (eV/Angst)
----------------------------------------
0.217243    0.362254    0.102797
0.007908    -0.142527    -0.209829
-0.083611    -0.081855    -0.022717
0.234635    0.194125    0.117362
-0.054395    -0.017449    -0.250695
-0.099950    -0.056061    -0.066511
0.109365    0.278227    0.215072
0.204190    0.340996    0.165563
-0.187508    -0.084796    -0.164875
-0.248583    0.022683    -0.170721
0.333808    0.297167    0.213925
0.114169    0.175795    0.314761
-0.254665    0.071193    -0.049297
-0.650534    -0.137061    -0.322389
-0.041108    0.346711    0.095157
0.311894    0.164271    0.466120
-0.408373    -0.363777    -0.037466
-0.344738    -0.690010    -0.285515
-0.021936    0.033842    0.003619
-0.011411    0.223296    0.376304
-0.033464    -0.449128    -0.024819
0.219464    -0.381086    -0.258159
0.029577    0.108697    -0.073447
0.257168    0.185177    0.241549
0.011251    -0.111004    -0.147793
-0.021820    -0.213682    -0.094503
0.227148    -0.059805    0.083441
0.361896    0.199047    0.181940
-0.177619    -0.215242    -0.398874
----------------------------------------
-0.005166    -0.005071    -0.003526
就正常结束了，请问这是怎么回事？谢谢！
附：INCAR 设置
GGA    =    PE
PREC    =    medium
ENCUT =    450
ISTART =    0
ICHARG =    2
LREAL =    .FALSE.
EDIFF =    1e-4
EDIFFG =    -1e-3
NSW    =    30
IBRION =    2
ISIF    =       2
ISPIN =    2
NELM    =    40
NELMIN =    5
NGX    =    140
NGY    =    140
NGZ    =    40
NPAR    =    16
IALGO =    48

[ Last edited by wuchenwf on 2009-6-21 at 20:21 ]

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