 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 3809 | 回復: 2 | |||
xun梟水草新蟲 (初入文壇)
|
[交流]
[VASP] 求助：DFPT法算出來的有LO-TO劈裂的聲子譜在G點斷開了，要如何解決呢 已有2人參與
|
|
如題，希望能有聲子計算方面的高人幫我解決一下這個問題，我真的技窮了 壓縮包里的SPOSCAR是3*3*3擴胞的結(jié)果，是我計算所使用的。在phonopy進行后處理的時候額外考慮了LO-TO劈裂 INCAR： NELM=100 EDIFF = 1e-9 ! It is a recommended value. When calculating phonon, 1e-9 at least. AMIX=0.7 BMIX=0.01 #NBANDS = 96 ! Default = NELECT/2 + NIONS/2 #NPAR=8 #NCORE=6 KPAR=10 ! When irreducible k-points are large in amount, may increase KPAR, which will increase memory usage in most instances and sharply increase speed. ###Parallel settings are related to convergence, but have no certain relation. If electron step fail, change the above three may solve problem. ISTART = 0 ICHARG = 2 ! For band structures,with ISTART=0 and ICHARG=11. Copying WAVECAR and using ISTRAT=1 may lead to fault in high excited states and lower speed #LORBIT = 11 #LAMXMIX=4 ! system includes d-element, 4 ; system includes f-element, 6 LWAVE = .FALSE. LCHARG = .FALSE. ! Sometimes it should be commented #NWRITE=3 #LREAL=A ! When calculating phonon, do not change it. Default setting is .FALSE. #ISYM = -1 SYMPREC = 1e-6 ! Default 1e-5 #GGA = PE GGA_COMPAT = .FALSE. ! Apply spherical cutoff on gradient field. #ALGO = Fast ! When precision is high in many aspects, usually need to comment it. NEVER use Exact except some kinds of GW. Exact will decrease speed by thousands of times. When electron step goes wrong, see wiki or comment it to solve. ISMEAR = 0 ! Gaussian smearing usually, 1 for metal, -5 for DOS or accurate Etot SIGMA = 0.01 ! Default=0.2, for metals; other should be smaller. For phonon calculation, 0.03 at least PREC = Accurate ! Use it in phonon calculation ENCUT = 450 ! Please set it manually KSPACING=0.15 ADDGRID=.TRUE. #LSORBIT = .TRUE. #LNONCOLLINEAR = .TRUE. #ISPIN = 2 ! Default=1; 2 for spin-polarized calculations #MAGMOM = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 #LDAU = .TRUE. #LDAUU = [real array] ! Coulomb interaction parameters #LDAUJ = [real array] ! Exchange interaction parameters #LHFCALC = .TRUE. ! Hartree-Fock Calculation. Recommended all bands simultaneous algorithm #HFSCREEN = [real] #SCISSOR= #LVEL = .TRUE. #LOPTICS = .TRUE. CSHIFT=0.05 NEDOS=4000 ! Number of grid points for the electronic density of states and dielectric function #OMEGAMAX=70 ! It can not change the frequency range of calculation for ionic dielectricfunction whatever IBRION=6 or 7 or 8, but can change range for electron dielectricfunction and cause little(or nothing) difference to dielectricfunction's values when the change of OMEGAMAX is not large, so in this case, OMEGAMAX can be used. #For ionic dielectricfunction, it is possible for VASP that whole range(highest frequency) can be calculated will be calculated, so to change range, should change accuracy to include higher frequency phonon modes, which means change supercell size. K density, ISYM, NBAND, parallel setting have very little effects on upper limit #OMEGATL ! do not effect electron and ion dielectricfunction in every aspect, should not use it. #DIPOL = [real array] ! center for cell in direct coordinates #LVTOT = .TRUE. ! Total local potential #LVHAR = .TRUE. ! Containing entire local potential #LELF = .TRUE. ! Electron localization function #LBERRY = .TRUE. ! #LCALCPOL = .TRUE. #LCALCEPS = .TRUE. #EFIELD_PEAD = 0 0 0 ! unit eV/Ang #LASPH=.TRUE. ! For Raman's latter half series calculations, use it and LEPSILON. IBRION=8 LEPSILON=.TRUE. ! Ionic dielectric function. DFPT need no more empty bands #use supercell that: 1three lattice constants have little difference, 2lattice constants > 10A, 3atom number > 90. Every result relying on IBRION=5-8 must use supercell. #When ISYM=2, do not support NCORE!=1, but support kpoints parallel. Kpoints parallel do not change dielectricfunction's values. When ISYM=-1, support band parallel. This role also applies to Raman. #LPHON_POLAR=.TRUE. ! Static dielectric tensor and Born charges that are needed for LO-TO splitting are also need supercell calculation. #PHON_DIELECTRIC= #PHON_BORN_CHARGES= |
回復此樓» 猜你喜歡
085701環(huán)境工程 求調(diào)劑
已經(jīng)有3人回復
-
264求調(diào)劑
已經(jīng)有7人回復
-
085600 材料與化工 298
已經(jīng)有8人回復
-
266求調(diào)劑
已經(jīng)有5人回復
-
0854總分272
已經(jīng)有6人回復
-
EST拒稿重投
已經(jīng)有3人回復
-
歡迎采礦、地質(zhì)、巖土、計算機、人工智能等專業(yè)的同學報考
已經(jīng)有11人回復
-
0703化學學碩 288分
已經(jīng)有4人回復
-
接收調(diào)劑
已經(jīng)有23人回復
-
化學 0703求調(diào)劑 總分293 一志愿211
已經(jīng)有3人回復
dxcharlary
專家顧問 (職業(yè)作家)
-
專家經(jīng)驗: +83 - 1ST強帖: 2
- 應助: 251 (大學生)
- 金幣: 10414.6
- 散金: 155
- 紅花: 65
- 帖子: 3137
- 在線: 757.4小時
- 蟲號: 936718
- 注冊: 2010-01-04
- 專業(yè): 凝聚態(tài)物性I:結(jié)構(gòu)、力學和
- 管轄: 第一性原理
2樓2025-05-03 20:34:29
小蟲蟲LG
木蟲 (正式寫手)
- 應助: 114 (高中生)
- 金幣: 1775.9
- 散金: 1871
- 紅花: 25
- 帖子: 975
- 在線: 678.5小時
- 蟲號: 2128430
- 注冊: 2012-11-15
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2025-05-16 16:53:23
相關版塊跳轉(zhuǎn)
我要訂閱樓主 xun梟水草 的主題更新
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 環(huán)境工程學碩288求助調(diào)劑 +7 | 多吃億口芝士 2026-03-02 | 7/350 |
|
|---|---|---|---|---|
|
|
[考博] 26申博 求博導 +3 | 愛讀書的小帥 2026-02-28 | 5/250 |
|
|
[考研] 306求調(diào)劑 +7 | 張張張張oo 2026-03-03 | 7/350 |
|
|
|
[考研] 266材料化工求調(diào)劑 +3 | 哇塞王帥 2026-03-03 | 3/150 |
|
|
|
[考研] 材料328求調(diào)劑 +4 | 一個蘿卜02 2026-03-03 | 4/200 |
|
|
|
[基金申請] 沒有青基直接申請面上，感覺自己瘋了 +5 | kevin63t 2026-03-02 | 6/300 |
|
|
|
[考研] 一志愿天津大學085600 319分 材料與化工 金屬方向 求調(diào)劑 +4 | 青科11 2026-03-02 | 4/200 |
|
|
|
[考研] 材料學碩318求調(diào)劑 +11 | February_Feb 2026-03-01 | 11/550 |
|
|
|
[考研] 材料工程求調(diào)劑 +3 | 1431251 2026-03-03 | 3/150 |
|
|
|
[考研] 324求調(diào)劑 +4 | wxz2 2026-03-03 | 5/250 |
|
|
|
[考研] 清華大學 材料與化工 353分求調(diào)劑 +5 | awaystay 2026-03-02 | 6/300 |
|
|
|
[考研] 085600求調(diào)劑 +4 | LRZZZZZZ 2026-03-02 | 5/250 |
|
|
|
[考研] 085600材料工程一志愿中科大總分312求調(diào)劑 +9 | 吃宵夜1 2026-02-28 | 11/550 |
|
|
|
[考研] 275求調(diào)劑 +7 | 明遠求學 2026-03-01 | 7/350 |
|
|
|
[考研] 289求調(diào)劑 +8 | yang婷 2026-03-02 | 9/450 |
|
|
|
[考研] 哈工大計算機劉劼團隊招生 +4 | hit_aiot 2026-03-01 | 6/300 |
|
|
|
[考研] 274求調(diào)劑 +3 | cgyzqwn 2026-03-01 | 7/350 |
|
|
|
[基金申請] 成果系統(tǒng)訪問量大，請一小時后再嘗試。---NSFC啥時候好哦，已經(jīng)兩天這樣了 +4 | NSFC2026我來了 2026-02-28 | 4/200 |
|
|
|
[考研]
 一志愿中南大學理學化學
+4
|
15779376950 2026-03-01 | 5/250 |
|
|
|
[考研] 304求調(diào)劑 +3 | 52hz~~ 2026-02-28 | 5/250 |
|