| 查看: 655 | 回复: 0 | ||
| 【悬赏金币】回答本帖问题，作者hhhhhdada将赠送您 40 个金币 | ||
[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 |
回复此楼» 猜你喜欢
2026国自然函评费到账
已经有17人回复
-
让我中一个面上吧！
已经有15人回复
-
2026年的国家社科基金项目通讯评审的新规则与新动向、新挑战
已经有5人回复
-
跳槽后在研项目怎么办？
已经有10人回复
-
什么时候开奖？
已经有10人回复
-
今天放榜吗？
已经有16人回复
-
93BebMhtakh前后11位开头都是大写
已经有8人回复
-
范进中举一文的中心思想
已经有4人回复
-
只有每年这种时候来逛逛小木虫
已经有26人回复
-
filecode，4个jtjc了
已经有16人回复
40