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請(qǐng)教高手，我在用vasp進(jìn)行結(jié)構(gòu)優(yōu)化. 優(yōu)化1周多了，還沒(méi)結(jié)果，怎樣解決？ 已有1人參與
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請(qǐng)教高手，我在用vasp進(jìn)行結(jié)構(gòu)優(yōu)化. 優(yōu)化1周多了，還沒(méi)結(jié)果，怎樣解決？ 我用的18核進(jìn)行。 體系一共132個(gè)原子，我固定了中部的一些原子（X Y Z三個(gè)方向固定）， INCAR 和POSCAR如下所示： Global Parameters ISTART = 1 (Read existing wavefunction; if there) # ISPIN = 2 (Spin polarised DFT) # ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) LREAL = .FALSE. (Projection operators: automatic) # ENCUT = 400 (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 (Gaussian smearing; metals:1) SIGMA = 0.05 (Smearing value in eV; metals:0.2) NELM = 60 (Max electronic SCF steps) NELMIN = 6 (Min electronic SCF steps) EDIFF = 1E-08 (SCF energy convergence; in eV) # GGA = PS (PBEsol exchange-correlation) Ionic Relaxation NSW = 100 (Max ionic steps) IBRION = 2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG) ISIF = 2 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions) EDIFFG = -2E-02 (Ionic convergence; eV/AA) # ISYM = 2 (Symmetry: 0=none; 2=GGA; 3=hybrids) |
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【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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自洽精度太高了，EDIFF = 1E-08，我一般就是1E-05 18核心算132原子也是壓力太大了，一般來(lái)說(shuō)1個(gè)核心1個(gè)原子效率可以達(dá)到最大化，最高也不要超過(guò)1個(gè)核心2原子 How to choose the number of cores Rule of thumb: 1 atom per core = Good 0.5 atom per core = Could work (but bad efficiency and time wasted) < 0.5 atom per core = Don’t do it https://www.pdc.kth.se/software/ ... la/index_using.html |
2樓2021-08-09 22:03:10
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