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