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lda part: xc-table for pade appr. of perdew found wavecar, reading the header wavecar: different cutoff or change in lattice found poscar, incar and kpoints ok, starting setup warning: small aliasing (wrap around) errors must be expected fft: planning ... 在态密度的时候出现这种情况，应该怎么解决 incar为这样 system = tl3vse4 qvasp incar-basic istart = 1 prec = accurate encut = 800 ev nelmin= 5 lreal = f nelm = 300 algo = fast ediff = 1e-8 ismear = -5 sigma = 0.05 # ldau=.true. ## for lda + u set # ldautype=2 # ldaul=2 -1 # ldauu=3 0 # ldauj=0 0 # ispin = 1 ## for magnetism set # magmom = 3*1 # ncore = 2 ## important to reduce calculate time, equal sqrt(cpu cores) ionic relaxation icharg = 11 ediffg = -0.00001 force nsw = 0 max steps for iom ibrion = -1 potim = 0.5 isif = 2 suface:2 crystal:3 # pstress= 0 lcharg = .t. lwave = .t. LORBIT=11 nedos=1000 |
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