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[求助]
第一性原理计算BSCCO(Bi-2212)电子结构求助！！
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各位大佬前辈，我在计算超导Bi-2212电子结构时始终得不到论文中的结果，诚恳请教各位指正问题所在。贴出INCAR与我的POSCAR，及相关结果 Global Parameters ISTART = 0 (Read existing wavefunction; if there) #ISPIN = 2 (Spin polarised DFT) ICHARG = 2 (Non-self-consistent: GGA/LDA band structures) LORBIT = 11 LREAL = .False. (Projection operators: automatic) ENCUT = 600 (Cut-off energy for plane wave basis set, in eV) PREC = Accurate (Precision level) # LWAVE = .False. (Write WAVECAR or not) # LCHARG = .False. (Write CHGCAR or not) # ADDGRID= .TRUE. (Increase grid; helps GGA convergence) NCORE = 4 Electronic Relaxation ISMEAR = 0 (Gaussian smearing; metals:1) SIGMA = 0.1 (Smearing value in eV; metals:0.2) # NELM = 60 (Max electronic SCF steps) # NELMIN = 6 (Min electronic SCF steps) EDIFF = 1E-06 (SCF energy convergence; in eV) ISIF = 3 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions) NSW = 200 (Max electronic SCF steps) IBRION = 2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG) EDIFFG = -2E-02 (Ionic convergence) Bi-2212 1.00000000000000 3.7456529746359788 -0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7456529746359788 0.0000000000000000 0.0000000000000000 -0.0000000000000000 31.8382807405925874 Ca Cu Bi O Sr 1 2 2 8 2 Direct -0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5486049373077242 0.5000000000000000 0.5000000000000000 0.4513950626922757 0.5000000000000000 0.5000000000000000 0.6977454768714039 0.5000000000000000 0.5000000000000000 0.3022545231285960 0.5000000000000000 0.5000000000000000 0.6335369422979517 0.5000000000000000 0.5000000000000000 0.3664630577020485 -0.0000000000000000 0.0000000000000000 0.6949018125419407 0.0000000000000000 -0.0000000000000000 0.3050981874580591 0.0000000000000000 0.5000000000000000 0.5507302122261839 -0.0000000000000000 0.5000000000000000 0.4492697877738158 0.5000000000000000 0.0000000000000000 0.5507302122261839 0.5000000000000000 -0.0000000000000000 0.4492697877738158 0.0000000000000000 -0.0000000000000000 0.6087355907518541 -0.0000000000000000 0.0000000000000000 0.3912644092481460 |
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