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[ÇóÖú] VASP½á¹¹ÓÅ»¯ÒÔ writing wavefunctions ½áÊø¡£ ÊDz»ÊDZíʾ²»ÊÕÁ²£¿ ÒÑÓÐ2È˲ÎÓë

Çë½Ì´óÉñ£¬ÎÒÓÃvasp¶Ô²ôÔÓÁË v ºÍ ta µÄÒìÖÊ½á½øÐнṹÓÅ»¯£¬incarÎļþʱÕâÑùµÄ£º
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)




ÓÅ»¯½áÊøÊ±£¬Ã»³öÏÖ¡°reached required accurancy¡±£¬ÒÔ writing wavefunctions ½áÊø£º 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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