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大力2010

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虫号: 969118
注册: 2010-03-12
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[求助] 请教大师，vasp做分子动力学怎样设置INCAR，当前提示：very serious probelem！　

　　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)

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