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wfbgc木蟲 (小有名氣)
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[求助]
VASP，aimd計算無法達到設(shè)定溫度，請指點一二 已有2人參與
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小弟我用VASP進行aimd計算，NPT系綜，設(shè)定600K，始終無法達到設(shè)定測試，相差200K左右。懇求各位大牛指點一二，跪謝��！ 以下為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 # (分子動力學(xué)步長，一般為1 fs) NSW = 500 # (設(shè)置動力學(xué)步數(shù)) TEBEG = 600 # (設(shè)置初始溫度) #TEEND = 600 # (設(shè)置結(jié)束溫度) 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) ############################附加關(guān)鍵詞######################################## 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 以下為部分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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