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[求助]
請教大師，vasp做分子動力學(xué)怎樣設(shè)置INCAR，當(dāng)前提示：very serious probelem！
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請教大師，vasp做分子動力學(xué)怎樣設(shè)置incar，當(dāng)前提示：very serious probelem！ 我想采用從頭算分子動力學(xué)（aimd）模擬的熔融淬火和幾何優(yōu)化，采用正則系綜（nvt）下 nose進(jìn)行溫度調(diào)節(jié)。將系統(tǒng)升溫至 8000 k，平衡 1 ps， 時間步長為 1 fs，，然后以 1.6×104 k/ps 的冷卻速率將系統(tǒng)溫度從 8000 k 快速冷卻到 1 k，隨后對系統(tǒng)進(jìn)行基于共軛梯度法的幾何優(yōu)化，令原子位置完全弛豫。截斷能設(shè)置為 500 e v，并對布里淵區(qū)進(jìn)行收斂計算。 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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