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liuchenhan

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 1536.5
散金: 4
帖子: 170
在线: 108小时
虫号: 1508714
注册: 2011-11-25
专业: 传热传质学

[求助] vasp 分子动力学温度越来越小已有1人参与

本人初学vasp分子动力学模拟，遇到一个比较棘手的问题。平衡态下发现系统的温度越来越低。INCAR文件如下：
system = Gr_MD_300K

ISTART = 0
ICHARGE = 2
ENCUT = 520

NSW = 500
IBRION = 0
POTIM = 1
SMASS = 0

NELMDL = -5
NELM = 200

ISMEAR = -5

PREC = normal
NGX  =72
NGY  =80
NGZ  =120

ISIF = 3
GGA = PE
IALGO = 38

LREAL = Auto
LCHARG = .FALSE.
LWAVE = .FALSE.
NELMIN = 8
TEBEG = 290.625
NBLOCK = 10
KBLOCK = 1

温度数据如下（OSZICAR）：
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.115844102433E+04 0.11584E+04 -0.48542E+04 866 0.120E+03
DAV: 2 -0.902289276473E+02 -0.12487E+04 -0.11843E+04  1195 0.282E+02
DAV: 3 -0.305305726723E+03 -0.21508E+03 -0.21414E+03 996 0.124E+02
DAV: 4 -0.313091051885E+03 -0.77853E+01 -0.77424E+01 986 0.296E+01
DAV: 5 -0.313329284920E+03 -0.23823E+00 -0.23799E+00  1124 0.447E+00 0.212E+01
DAV: 6 -0.300006068430E+03 0.13323E+02 -0.12837E+01 908 0.102E+01 0.112E+01
DAV: 7 -0.294906713533E+03 0.50994E+01 -0.15362E+01 883 0.110E+01 0.197E+00
DAV: 8 -0.294797428997E+03 0.10928E+00 -0.30374E-01 926 0.174E+00 0.322E-01
DAV: 9 -0.294765289986E+03 0.32139E-01 -0.52046E-02 900 0.587E-01 0.264E-01
DAV:  10 -0.294755571584E+03 0.97184E-02 -0.14646E-02 836 0.310E-01 0.143E-01
DAV:  11 -0.294752651723E+03 0.29199E-02 -0.13985E-02 812 0.277E-01 0.120E-01
DAV:  12 -0.294762641447E+03 -0.99897E-02 -0.45852E-03 812 0.189E-01 0.424E-02
DAV:  13 -0.294770431420E+03 -0.77900E-02 -0.15427E-03 725 0.881E-02 0.592E-02
DAV:  14 -0.294773035823E+03 -0.26044E-02 -0.13563E-03 845 0.932E-02 0.218E-02
DAV:  15 -0.294773961754E+03 -0.92593E-03 -0.59405E-05 525 0.226E-02 0.902E-03
DAV:  16 -0.294774644126E+03 -0.68237E-03 -0.53953E-05 490 0.176E-02 0.325E-03
DAV:  17 -0.294774732713E+03 -0.88587E-04 -0.70659E-06 493 0.720E-03
1 T= 291. E= -.29360997E+03 F= -.29477473E+03 E0= -.29476846E+03  EK= 0.11648E+01 SP= 0.00E+00 SK= 0.11E-09
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.294678727663E+03 0.95916E-01 -0.40332E+00 826 0.184E+01 0.308E-01
DAV: 2 -0.294731284934E+03 -0.52557E-01 -0.54279E-01 915 0.187E+00 0.338E-01
DAV: 3 -0.294731721125E+03 -0.43619E-03 -0.69188E-03  1076 0.249E-01 0.331E-01
DAV: 4 -0.294730830045E+03 0.89108E-03 -0.51082E-04 839 0.103E-01 0.296E-01
DAV: 5 -0.294730067707E+03 0.76234E-03 -0.19543E-02 836 0.569E-01 0.248E-01
DAV: 6 -0.294729132040E+03 0.93567E-03 -0.39851E-03 821 0.257E-01 0.140E-01
DAV: 7 -0.294728861627E+03 0.27041E-03 -0.82913E-04 832 0.113E-01 0.792E-02
DAV: 8 -0.294728817390E+03 0.44237E-04 -0.21538E-04 542 0.559E-02
2 T= 280. E= -.29360862E+03 F= -.29472882E+03 E0= -.29472272E+03  EK= 0.11202E+01 SP= 0 2 T= 280. E= -.29360862E+03 F= -.29472882E+03 E0= -.29472272E+03  EK= 0.11202E+01 SP= 0.51E-05 SK= 0.51E-05DAV: 1 -0.294548471642E+03 0.18039E+00 -0.36416E+00 850 0.186E+01 0.271E-01
DAV: 2 -0.294606392170E+03 -0.57921E-01 -0.58813E-01 898 0.223E+00 0.355E-01
DAV: 3 -0.294607403044E+03 -0.10109E-02 -0.78934E-03  1188 0.279E-01 0.370E-01
DAV: 4 -0.294606991865E+03 0.41118E-03 -0.28385E-04 731 0.815E-02 0.338E-01
DAV: 5 -0.294605021689E+03 0.19702E-02 -0.40929E-03 831 0.262E-01 0.252E-01
DAV: 6 -0.294604185544E+03 0.83615E-03 -0.12049E-03 863 0.148E-01 0.195E-01
DAV: 7 -0.294603747802E+03 0.43774E-03 -0.89724E-04 831 0.117E-01 0.117E-01
DAV: 8 -0.294603588157E+03 0.15965E-03 -0.29277E-04 602 0.756E-02 0.659E-02
DAV: 9 -0.294603543452E+03 0.44705E-04 -0.26371E-04 656 0.663E-02
3 T= 249. E= -.29360646E+03 F= -.29460354E+03 E0= -.29459793E+03  EK= 0.99800E+00 SP= - 3 T= 249. E= -.29360646E+03 F= -.29460354E+03 E0= -.29459793E+03  EK= 0.99800E+00 SP= -.11E-02 SK= 0.17E-03DAV: 1 -0.294370573630E+03 0.23301E+00 -0.29607E+00 858 0.186E+01 0.235E-01
DAV: 2 -0.294429865733E+03 -0.59292E-01 -0.59489E-01 882 0.247E+00 0.343E-01
DAV: 3 -0.294430170661E+03 -0.30493E-03 -0.72432E-03  1146 0.284E-01 0.332E-01
DAV: 4 -0.294428883253E+03 0.12874E-02 -0.76441E-04 876 0.125E-01 0.274E-01
DAV: 5 -0.294427108632E+03 0.17746E-02 -0.82661E-03 838 0.367E-01 0.107E-01
DAV: 6 -0.294427101300E+03 0.73316E-05 -0.16730E-03 825 0.155E-01 0.635E-02
DAV: 7 -0.294427077267E+03 0.24033E-04 -0.23777E-04 542 0.605E-02 0.370E-02
DAV: 8 -0.294427063791E+03 0.13475E-04 -0.11320E-04 510 0.460E-02
4 T= 207. E= -.29360341E+03 F= -.29442706E+03 E0= -.29442213E+03  EK= 0.82842E+00 SP= - 4 T= 207. E= -.29360341E+03 F= -.29442706E+03 E0= -.29442213E+03  EK= 0.82842E+00 SP= -.63E-02 SK= 0.15E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.294181957181E+03 0.24512E+00 -0.22279E+00 868 0.185E+01 0.213E-01
DAV: 2 -0.294239302609E+03 -0.57345E-01 -0.57274E-01 842 0.259E+00 0.324E-01
DAV: 3 -0.294239143143E+03 0.15947E-03 -0.65567E-03  1132 0.285E-01 0.296E-01
DAV: 4 -0.294237097469E+03 0.20457E-02 -0.36171E-03 856 0.257E-01 0.153E-01
DAV: 5 -0.294236778243E+03 0.31923E-03 -0.22958E-03 835 0.175E-01 0.610E-02
DAV: 6 -0.294236732430E+03 0.45813E-04 -0.29561E-04 608 0.746E-02 0.196E-02
DAV: 7 -0.294236742306E+03 -0.98755E-05 -0.97240E-05 489 0.370E-02 0.970E-03
DAV: 8 -0.294236744219E+03 -0.19130E-05 -0.22438E-05 523 0.193E-02
5 T= 162. E= -.29360038E+03 F= -.29423674E+03 E0= -.29423254E+03  EK= 0.64932E+00 SP= -.20E-01 SK= 0.68E-02
   N    E                   dE          d eps    ncg    rms       rms(c)

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