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hhhhhdada

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虫号: 29569743
注册: 2022-05-06
专业: 凝聚态物性 II ：电子结构

[求助] 第一性原理计算BSCCO(Bi-2212)电子结构求助！！

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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