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[求助]
vasp優(yōu)化結構報錯ZBRENT: fatal error in bracketing 已有1人參與
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各位大神，剛剛使用vasp不久，優(yōu)化結構總是遇到一些問題，根據(jù)網(wǎng)上查詢的辦法似乎都沒有什么效果，所以請有懂的大神能夠給予一點指導，感激不盡。 ZBRENT: fatal error in bracketing please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue 我是采用ISIF=2,ISIF=7,ISIF=2,ISIF=7的方式，來優(yōu)化結構的，對于unit cell來說，優(yōu)化的很好。然后超胞后，改變鋰離子的數(shù)目，優(yōu)化一些結構。再優(yōu)化這些結構時，先采用ISIF=2優(yōu)化成功，然后ISIF=7優(yōu)化晶格常數(shù)，但這一步一直無法成功，總是出現(xiàn)上面的錯誤。 試過的方法： 1. 根據(jù)提示CONTCAR變POSCAR繼續(xù)優(yōu)化，或者使用更小的EDIFF，都仍然一樣的報錯。 2. IBRION改為1計算，現(xiàn)在已經(jīng)算了120個離子步了還未收斂，優(yōu)化結構后面實時更新。 3. IBRION=1，并且ADDGRID=TRUE進行優(yōu)化，優(yōu)化結構后面更新。（ADDGRID簡單測試了一下，似乎對能量沒有什么影響） 4. IBRION不變，仍然=2，加入ADDGRID=TRUE進行優(yōu)化，結果后面更新。 現(xiàn)在通過查資料找到的就這些方法。 請問大家： 1. 這個報錯的原因是什么？ 2. 如何有效解決這個報錯呢？ 3. 看到有人說這個跟vasp的編譯有關？請問這個該如何理解，具體指什么相關呢？ （本人不太相信這種原因） 4. ADDGRID的具體含義是什么，有什么影響？vasp計算好像很少看到這個參數(shù)。 本人的輸入文件均已上傳。 請大家能夠花點時間一起討論一下，Thanks a lot ! |
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dongwen318
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14樓2017-07-20 16:16:52
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金幣不多，大家見諒，附上INCAR和KPOINTS，上傳出問題了。。。。 INCAR: SYSTEM = LiFePO4_1 ######Start Parameter for This Run ISTART = 0 ICHARG = 2 INIWAV = 1 ######Electronic Relaxation ENCUT = 520 NELM = 60 EDIFF = 1E-5 GGA = PE ISMEAR = 0 SIGMA = 0.05 PREC = Accurate ISPIN = 2 #LORBIT = 10 ######Ion Relaxation IBRION = 2 ISIF = 2 NSW = 200 EDIFFG = -0.01 POTIM = 0.5 ALGO = Fast LREAL = A NPAR=4 ######LDA+U LMAXMIX = 4 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 -1 -1 LDAUU = 5.3 0 0 0 LDAUJ = 1.0 0 0 0 #for out LCHARG = .FALSE. LWAVE = .FALSE. LVTOT = .FALSE. LELF = .FALSE. KPOINTS: k-points 0 Monkhorst Pack 4 3 4 0 0 0 歡迎大家發(fā)言 |
2樓2017-07-17 10:39:24
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?@???}????????F ?????o????l??????????VASP??????????????????^??? http://cms.mpi.univie.ac.at/vasp ... ?f=3&t=7415 ?e??? admin (????? VASP ???????????T???????m???_??????~ ????? VASP ???????????P?B) please have a look at the OUTCAR file, at the forces of the last ionic step before Brent's algorithm fails -- if the calculation is very well-converged already, please proceed using IBRION=1; ADDGRID=.TRUE. and a larger ENCUT ?@??c???c???????????? 3 ?????? ???^??????????????????? "???" ????? -- if this error appears at an early stage of the relaxation, pelase check if your input geometry was reasonable, eg by having a look at the interatomic distances (written in OUTCAR) or the forces of the first geometries. It may then help to increase the accuracy (PREC= Accurate and a higher ENCUT) and to decrease POTIM to avoid too large stepwidhts in the first relaxation step. ???????????x???????h????z?????Y???????? ?z?? OUTCAR ?????? ionic loop ?? FORCE????????????????F????????????? ??^ PREC=Accurate & ENCUT ??? & ???? POTCAR????S??????? http://cms.mpi.univie.ac.at/vasp ... p?f=3&t=869 this message says that during geometry optimisation no reasonable next step could be found with Brent's algorithm (linear bisectioning) please check the following 1) is the system converged already? (look at the forces in OUTCAR, especially if you use the total energy change as congvergence criterium for ionic optimisation) 2) if not: is each ionic step converged electronically ( this is needed to obtain reasonable forces) ?@??????????????С????????admin ?????????????f sometimes, if the calculation is already highly converged, vasp cannot interpolate the next step to within the numerical accuracy because it simply would be so small. (this behaviour is machine-dependent). If you have used IBRION=2, it may help to switch to IBRION=1 and set ADDGRID=.true. in addition ???c???c???f???Q???? 4 ????? ???? http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=1856 ZBRENT is an algorithm search for a root of a function by Brent's method: Numerical recipies, Section 9.3 The problem in your case might be that the Conjugate Gradient algorithm (IBRION=2) is not suitable for very small corrections of the atomic positions if your system has almost reached equilibrium (please have a look at XDATCAR to check the size of the relaxation steps done before the ZBRENT warnings show up). Usually it is sufficient to converge a system up to maximum remaining forces of about 0.01eV/A (EDIFFG=-0.01). please try one of the following: 1) choose a different algorithm for ionic optimization (IBRION=1) 2) set ADDGRID=.True. in INCAR (only for vasp releases 4.4.5 and newer) Admin ?? ZBRENT ???????f?? ZBRENT ?ǔ????????? Brent's method ??????????????????r??VASP ?????? displacement ??????С ???п????????@?? Brent's method ?a?????} ?????? ?@???}?????F?? structure optimization ?r ???????VASP???? optimized position ?a??????U ??????? (???????????????????S??o??) ?????????λ?????? 0.5 ???F??λ???? 0.4?????VASP????? 0.2 ??????? 0.4 ???? 0.6 ????????? 0.4 ???????? 0.6 ??????????o???????? ?Y???c?????????????????g????U ?@??????N??? IBRION ???ЙC???????Q?@???} |
3樓2017-07-17 18:02:42
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