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大力2010

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[求助] VASP结构优化以 writing wavefunctions 结束。是不是表示不收敛？已有2人参与

请教大神，我用vasp对掺杂了 v 和 ta 的异质结进行结构优化，incar文件时这样的：
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)

优化结束时，没出现“reached required accurancy”，以 writing wavefunctions 结束： 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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