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wfbgc

木虫 (小有名气)

应助: 3 (幼儿园)
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虫号: 448198
注册: 2007-11-01
性别: GG
专业: 原子和分子物理

[求助] VASP，aimd计算无法达到设定温度，请指点一二已有2人参与

小弟我用VASP进行aimd计算，NPT系综，设定600K，始终无法达到设定测试，相差200K左右。恳求各位大牛指点一二，跪谢！！
以下为INCAR文件：
##############################Global Parameters###############################

SYSTEM = aimd
ISTART = 0          # (Read existing wavefunction; if there)
ICHARG = 2
LREAL  = Auto       # (Projection operators: automatic)

ENCUT = 390          #  (Cut-off energy for plane wave basis set, in eV)
PREC = Normal       #  Accurate       #  (Precision level)
#SYMPREC = 1.0E-6

ISYM = -1

LWAVE = .F.          #  (Write WAVECAR or not)
LCHARG = .F.          #  (Write CHGCAR or not)

#############################Electronic Relaxation#############################

ISMEAR = 0          #  (Gaussian smearing; metals:1)
SIGMA  =  0.1       #  (Smearing value in eV; metals:0.2)
NELM = 100          #  (Max electronic SCF steps)
NELMIN =  5          #  (Min electronic SCF steps)
EDIFF = 1.0E-4       # (SCF energy convergence; in eV)

IVDW = 12

############################Ionic Relaxation########################################

IBRION =  0          # (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
POTIM = 1          # (分子动力学步长，一般为1 fs)
NSW = 500          # (设置动力学步数)
TEBEG = 600          # (设置初始温度)
#TEEND = 600          # (设置结束温度)

PSTRESS = 0

MDALGO = 3          # (1 for Andersen, 2 for Nose-Hoover, 3 for Langevin, et al.)
#ANDERSEN_PROB = 1

ISIF =  3          # (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -0.02       # (Ionic convergence; eV/AA)

############################附加关键词########################################

NBLOCK = 1          # After NBLOCK ionic steps the pair-correlation function and the DOS are calculated and the ionic configuration is written to the XDATCAR-file

KBLOCK = 20       # After KBLOCK*NBLOCK ionic steps the averaged pair-correlation function and DOS are written to the files PCDAT and DOSCAR.

SMASS = 1

###########################################

ALGO = FAST
#IALGO = 38
#LMAXMIX = 4

以下为部分log文件：

327 T= 371. E= -.11023993E+04 F= -.11090206E+04 E0= -.11090206E+04  EK= 0.66213E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.107294984080E+04 0.31255E-01 -0.77548E-03  2040 0.273E+00 0.730E-02
RMM: 2 -0.107295130339E+04 -0.14626E-02 -0.16162E-02  1924 0.163E-01 0.744E-02
RMM: 3 -0.107295169989E+04 -0.39650E-03 -0.48419E-03  2219 0.720E-02 0.551E-02
RMM: 4 -0.107295174864E+04 -0.48749E-04 -0.15441E-03  1986 0.429E-02 0.229E-02
RMM: 5 -0.107295175757E+04 -0.89292E-05 -0.30400E-04  1410 0.277E-02
328 T= 369. E= -.11023992E+04 F= -.11089849E+04 E0= -.11089849E+04  EK= 0.65857E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.107293080270E+04 0.20946E-01 -0.68796E-03  1816 0.271E+00 0.710E-02
RMM: 2 -0.107293215553E+04 -0.13528E-02 -0.15078E-02  1920 0.165E-01 0.611E-02
RMM: 3 -0.107293256296E+04 -0.40743E-03 -0.48554E-03  2178 0.727E-02 0.417E-02
RMM: 4 -0.107293264790E+04 -0.84938E-04 -0.15190E-03  1937 0.415E-02 0.200E-02
RMM: 5 -0.107293265800E+04 -0.10108E-04 -0.34766E-04  1431 0.297E-02
329 T= 368. E= -.11023992E+04 F= -.11089595E+04 E0= -.11089595E+04  EK= 0.65603E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.107292292933E+04 0.97186E-02 -0.10482E-02  2072 0.270E+00 0.808E-02
RMM: 2 -0.107292473009E+04 -0.18008E-02 -0.19828E-02  1929 0.182E-01 0.601E-02
RMM: 3 -0.107292515743E+04 -0.42734E-03 -0.52410E-03  2158 0.778E-02 0.285E-02
RMM: 4 -0.107292526876E+04 -0.11133E-03 -0.15188E-03  2054 0.414E-02 0.152E-02
RMM: 5 -0.107292527059E+04 -0.18337E-05 -0.15091E-04  1210 0.274E-02
330 T= 367. E= -.11023991E+04 F= -.11089458E+04 E0= -.11089458E+04  EK= 0.65466E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.107292836787E+04 -0.30991E-02 -0.79190E-03  2048 0.270E+00 0.793E-02
RMM: 2 -0.107293001206E+04 -0.16442E-02 -0.18159E-02  1915 0.174E-01 0.871E-02
RMM: 3 -0.107293045447E+04 -0.44241E-03 -0.54278E-03  2197 0.765E-02 0.702E-02
RMM: 4 -0.107293049320E+04 -0.38726E-04 -0.19311E-03  1963 0.477E-02 0.297E-02
RMM: 5 -0.107293053023E+04 -0.37025E-04 -0.68301E-04  1687 0.320E-02
331 T= 367. E= -.11023992E+04 F= -.11089447E+04 E0= -.11089447E+04  EK= 0.65455E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.107294676754E+04 -0.16274E-01 -0.46392E-03  1712 0.269E+00 0.780E-02
RMM: 2 -0.107294803313E+04 -0.12656E-02 -0.14703E-02  1850 0.164E-01 0.593E-02
RMM: 3 -0.107294841847E+04 -0.38534E-03 -0.46336E-03  2181 0.723E-02 0.456E-02
RMM: 4 -0.107294848955E+04 -0.71085E-04 -0.13568E-03  1953 0.391E-02 0.219E-02
RMM: 5 -0.107294852395E+04 -0.34396E-04 -0.61234E-04  1662 0.301E-02
332 T= 368. E= -.11023993E+04 F= -.11089564E+04 E0= -.11089564E+04  EK= 0.65571E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.107297702579E+04 -0.28536E-01 -0.62680E-03  1904 0.270E+00 0.823E-02
RMM: 2 -0.107297822101E+04 -0.11952E-02 -0.13954E-02  1892 0.159E-01 0.601E-02
RMM: 3 -0.107297856207E+04 -0.34105E-03 -0.43796E-03  2126 0.705E-02 0.254E-02
RMM: 4 -0.107297865386E+04 -0.91794E-04 -0.12724E-03  1937 0.383E-02 0.142E-02
RMM: 5 -0.107297865594E+04 -0.20798E-05 -0.16222E-04  1141 0.267E-02
333 T= 369. E= -.11023993E+04 F= -.11089803E+04 E0= -.11089803E+04  EK= 0.65809E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
prediction of wavefunctions

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