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我用NVT系综对不同堆垛的双层CrI3（都不是实验上最稳定堆垛）进行30K下md模拟，但是发现有的堆垛无法保持住，会发生层间滑移，请问这种情况能解决吗？还是VASP无法用md研究亚稳态结构？
--------------------INCAR-------------------
# md__ispin_2
ISTART =1
ISPIN = 2
ICHARG =2
PREC = Accurate
ALGO = Normal
IBRION = 0
LWAVE = F
LCHARG = F
ISYM = 0
ENCUT = 400
LREAL = Auto
IVDW = 12
SMASS = 0
NBLOCK = 1
TEBEG = 30
TEEND = 30
POTIM = 1.0
IWAVPR = 11
NSW = 8000
NELM = 300
ISIF = 2
EDIFF = 1E-4
ISMEAR = 0
SIGMA = 0.05
NCORE = 4
MAGMOM = 4*4 12*0
LORBIT = 11
#
LDAU = .True.
LDAUTYPE = 2
LDAUL= 2 -1
LDAUU= 1 0
LDAUJ= 0 0
LDAUPRINT=1
LMAXMIX=4
# mix
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
__________________POSCAR__________________________
A'B
1.00000000000000
6.8165074420399696 -0.0000050270895266 0.0000000000000000
-3.4082580826094153 5.9032662811982366 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
Cr I
4 12
Direct
0.9999998529652335 0.9999995147177282 0.3814602811154943
0.0000001408607015 0.0000004099256729 0.6185396877491686
0.3333331514456932 0.6666663306768487 0.3813141748055742
0.6666668363482162 0.3333336313098266 0.6186858190462633
0.0169516608235878 0.3337251028131439 0.4337452986065614
0.6662741307848125 0.6832261431443607 0.4337453799266013
0.3167735293950564 0.9830476529990103 0.4337453054720017
0.3337256723636641 0.0169520454556336 0.5662546466863344
0.6832260934363935 0.6662742819177968 0.5662546625913638
0.9830481025168990 0.3167740986058969 0.5662546617150628
0.3168168033559232 0.3330838689945848 0.3290421260455256
0.6669160647551252 0.9837326382345385 0.3290421234684994
0.0162670608903670 0.6831828270766802 0.3290421013499426
0.3330844907795007 0.3168172833857127 0.6709579031353891
0.9837329747506229 0.6669164886569477 0.6709579091473569
0.6831834645282107 0.0162677120856065 0.6709579191388525
-----------------------------------------------------
________CONTCAR______________________
A'Bfian
1.00000000000000
6.8165074420399696 -0.0000050270895266 0.0000000000000000
-3.4082580826094153 5.9032662811982366 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
Cr I
4 12
Direct
0.9403871178583511 0.0135260902993595 0.3825248301381256
0.0620182287778916 0.9845032026107403 0.6176707838530356
0.2739305344276285 0.6804173266337219 0.3829488589133496
0.7267830834079809 0.3189434545327292 0.6166055737957177
0.9499659082216402 0.3484095672652818 0.4353874924280459
0.6047159795598692 0.6962009275859907 0.4357034576846647
0.2613348479934376 0.0038025160137268 0.4348045364005346
0.3941527755556901 0.9934951214395953 0.5653326086288047
0.7431183964056512 0.6496629893484409 0.5641625895859164
0.0477334395557111 0.3047941633403542 0.5654958007065853
0.2596609593019878 0.3480102537345433 0.3311472299827294
0.6071745827645180 0.9991070171479342 0.3296403353105564
0.9587946304624304 0.6991036224402146 0.3294519047242663
0.3920810618930764 0.3064358806756003 0.6687173907444234
0.0415512435340600 0.6522108354237355 0.6710445849682646
0.7384382915273067 0.9998365597211449 0.6692145034677243
-0.60249191E-03 0.94759297E-04 -0.91622635E-04
0.17706507E-03 0.12465378E-03 -0.60347465E-03
-0.67561463E-03 0.96699701E-04 0.90394375E-04
0.83801831E-03 -0.41402969E-03 -0.33754963E-03
-0.98493635E-04 0.30288036E-03 -0.11785425E-03
-0.62905174E-03 0.22146927E-03 -0.14852623E-04
-0.72084097E-03 -0.24540527E-03 -0.66567455E-04
0.51753394E-03 0.55581248E-03 -0.31649343E-03
0.80739234E-03 -0.75582919E-04 -0.64083740E-03
0.33058907E-03 -0.17352490E-03 -0.77524545E-03
-0.83803638E-03 0.14985713E-03 0.78304451E-03
-0.81676049E-04 -0.36744403E-03 0.86204403E-03
-0.36702469E-03 0.60956449E-03 0.53509379E-03
0.60914390E-03 -0.42345932E-03 -0.32915785E-03
-0.14871649E-03 -0.40813547E-03 0.84706869E-04
0.72694841E-03 -0.10591262E-03 0.38218560E-03
1
1.00000000000000
0.15280018E+01 0.97774389E-05 0.13797232E-17 0.00000000E+00
0.94030676E+00 0.13542142E-01 0.38252178E+00
0.62054763E-01 0.98452432E+00 0.61765067E+00
0.27383961E+00 0.68043371E+00 0.38295187E+00
0.72687096E+00 0.31887332E+00 0.61659432E+00
0.94997711E+00 0.34846087E+00 0.43538356E+00
0.60464245E+00 0.69623844E+00 0.43570296E+00
0.26120831E+00 0.37609448E-02 0.43480232E+00
0.39427578E+00 0.99358927E+00 0.56532206E+00
0.74323044E+00 0.64965019E+00 0.56414123E+00
0.47767240E-01 0.30476477E+00 0.56546996E+00
0.25955071E+00 0.34803564E+00 0.33117333E+00
0.60713148E+00 0.99904477E+00 0.32966907E+00
0.95879242E+00 0.69920688E+00 0.32946974E+00
0.39213456E+00 0.30636415E+00 0.66870642E+00
0.41494858E-01 0.65214170E+00 0.67104741E+00
0.73853597E+00 0.99981862E+00 0.66922724E+00
-0.79542648E-04 0.15182816E-04 -0.32941556E-05
0.38288812E-04 0.21374787E-04 -0.19985201E-04
-0.89880702E-04 0.15395999E-04 0.29293935E-05
0.88162864E-04 -0.69331585E-04 -0.11504066E-04
0.11208705E-04 0.51242927E-04 -0.38185171E-05
-0.73896994E-04 0.37794573E-04 -0.53171179E-06
-0.12649339E-03 -0.41569747E-04 -0.22528829E-05
0.12282427E-03 0.94230442E-04 -0.10507561E-04
0.11225493E-03 -0.13223888E-04 -0.21264240E-04
0.33129519E-04 -0.29539476E-04 -0.25757572E-04
-0.11110413E-03 0.25368654E-04 0.26208688E-04
-0.43192845E-04 -0.62743333E-04 0.28715557E-04
-0.13196450E-05 0.10416189E-03 0.17826295E-04
0.53181024E-04 -0.72451297E-04 -0.11065202E-04
-0.56848409E-04 -0.68918819E-04 0.28164639E-05
0.97863609E-04 -0.17231692E-04 0.12682141E-04
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
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
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
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
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发表于 Post on 2025-3-14 20:34:23
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