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【求助】WARNING: random wavefunctions but no delay ... ...
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Hi, everyone! I am sorry that I cannot type Chinese now. I met a problem during the calculation. My INCAR is solid_ethanol Electronic minimization PREC = HIGH EDIFF = 1e-6 GGA = PE LREAL = Auto ALGO = NORMAL NELM = 200 Ionic relaxation NSW = 100 EDIFFG = -0.01 IBRION = 2 POTIM = 0.5 ISIF = 7 DOS related values ISMEAR = 0 SIGMA = 0.2 But there is a warning in the output file: WARNING: random wavefunctions but no delay for mixing, default for NELMDL I don't know what's wrong with my incar. Any advice is appreciate. Thanks! [ Last edited by zzgyb on 2008-9-2 at 11:50 ] |
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chemofish
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