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标题: 求助NVT系综进行亚稳态堆垛MD,出现了层间滑移 [打印本页]

作者
Author: L_Y_J 时间: 2025-3-14 20:34
标题: 求助NVT系综进行亚稳态堆垛MD,出现了层间滑移
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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