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[求助]
用BSE计算Excitonic effects报错，求大神帮忙
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报错如下，且自动停了，求大神帮忙 FFT: planning ... reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction the WAVEDER file was read successfully energies w= responsefunction array rank=5964 allocating 0 responsefunctions rank= 5964 resonant part calculated as well allocating 0 responsefunctions rank= 5964 allocating 0 responsefunctions rank= 5964 Doing 0 frequencies on each core in blocks of 0 reading now W0001.tmp N1 differs from file 7 5964 trying to continue anyhow 计算BSE时的INCAR如下： PREC=Normal PRECFOCK=Normal ISTART = 1 ENCUT = 250 EDIFF = 1e-5 #IBRION = 2 #ISIF = 2 NSW = 0 ISMEAR = 0 SIGMA = 0.01 #POTIM = 0.1 #Wavefunction and charge #LWAVE = T #LCHARG = T #Target Pressure #PSTRESS = 3000 #Finer optimization #EDIFFG = -0.01 LOPTICS = .TRUE. NBANDS=140 NEDOS=2000 ALGO=BSE NOMEGA=84 ENCUTGW = 150 NBANDSO = 4 NBANDSV = 4 LSPECTRAL = .TRUE. LPEAD = .TRUE. ANTIRES=0 |
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2楼2019-03-28 15:59:12