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[求助]
VASP結(jié)構(gòu)優(yōu)化以 writing wavefunctions 結(jié)束。 是不是表示不收斂？ 已有2人參與
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請(qǐng)教大神，我用vasp對(duì)摻雜了 v 和 ta 的異質(zhì)結(jié)進(jìn)行結(jié)構(gòu)優(yōu)化，incar文件時(shí)這樣的： 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 = 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) ivdw = 11 electronic relaxation ismear = 0 (gaussian smearing; metals:1) sigma = 0.05 (smearing value in ev; metals:0.2) nelm = 90 (max electronic scf steps) nelmin = 6 (min electronic scf steps) ediff = 1e-05 (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) 優(yōu)化結(jié)束時(shí)，沒出現(xiàn)“reached required accurancy”，以 writing wavefunctions 結(jié)束： 100 f= -.82977297e+03 e0= -.82954072e+03 d e =-.426037e-01 curvature: -2.30 expect de=-0.187e+00 de for cont linesearch -0.376e-06 trial: gam= 1.72200 g(f)= 0.812e-01 g(s)= 0.000e+00 ort = 0.154e-03 (trialstep = 0.125e+00) search vector abs. value= 0.514e+00 writing wavefunctions |
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