请教大师，vasp做分子动力学怎样设置INCAR，当前提示：very serious probelem！

wmg166

请教大师，vasp做分子动力学怎样设置incar，当前提示：very  serious probelem！　
我想采用从头算分子动力学（aimd）模拟的熔融淬火和几何优化，采用正则系综（nvt）下 nose进行温度调节。将系统升温至 8000 k，平衡 1 ps，
时间步长为 1 fs，，然后以 1.6×104 k/ps 的冷却速率将系统温度从 8000 k 快速冷却到 1 k，随后对系统进行基于共轭梯度法的几何优化，令原子位置完全弛豫。截断能设置为 500  e v，并对布里渊区进行收敛计算。 　　
　　　　　　global parameters
istart =  1            (read existing wavefunction; if there)
ispin  =  1            (non-spin polarised dft)
# icharg =  11         (non-self-consistent: gga/lda band structures)
lreal  = .false.       (projection operators: automatic)
encut  =  550        (cut-off energy for plane wave basis set, in ev)
prec   =  normal       (precision level)
lwave  = .true.        (write wavecar or not)
lcharg = .true.        (write chgcar or not)
addgrid= .true.        (increase grid; helps gga convergence)
# lvtot  = .true.      (write total electrostatic potential into locpot or not)
# lvhar  = .true.      (write ionic + hartree electrostatic potential into locpot or not)
# nelect =             (no. of electrons: charged cells; be careful)
# lplane = .true.      (real space distribution; supercells)
# npar   = 4           (max is no. nodes; don't set for hybrids)
# nwrite = 2           (medium-level output)
# kpar   = 2           (divides k-grid into separate groups)
# ngx    = 500         (fft grid mesh density for nice charge/potential plots)
# ngy    = 500         (fft grid mesh density for nice charge/potential plots)
# ngz    = 500         (fft grid mesh density for nice charge/potential plots)

electronic relaxation
ismear =  0
sigma  =  0.05
ediff  =  1e-06

molecular dynamics
ibrion =  0            (activate md)
nsw    =  1000          (max ionic steps)
ediffg = -1e-02        (ionic convergence; ev/a)
potim  =  3            (timestep in fs)
smass  =  3            (md algorithm: -3-microcanonical ensemble; 0-canonical ensemble)
! tebeg  =     100     (start temperature k)
! teend  =     100     (final temperature k)
! mdalgo =  1          (andersen thermostat)
! isym   =  0          (switch symmetry off)
nwrite =  0            (for long md-runs use nwrite=0 or nwrite=1)