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[资源]
[分享]CLNEB计算实例-Li在石墨上的迁移.已有4人参与
images = 3,有00,01,02,03和04五个文件夹.下面是02文件夹中的OUTCAR受力情况以及INCAR.一共列出了前14个离子步的情况.第二行数字是要考察的移动O原子,O2处于中间,是猜测的过度态初始结构.请问:
(1)这个有收敛的迹象吗?
(2)对于过度态,TOTAL-FORCE应该趋近于0吧?因为能量对坐标的一介导数为0.我这里好象明显不是呢.
(3)收敛完全的CLNEB的OUTCAR有什么特点?希望可以提供一个给我研究一下.
(4)TANGENT在每一次离子步中都是相同的,这个正常吗?它表示什么意思?
(5)我用最新的vststool code与vasp 4.6一起编译的.按照提示修改了并行版本的makefile.即
Replace the line
tet.o hamil.o steep.o \
with the lines
tet.o hamil.o steep.o dimer.o dynmat.o neb.o lanczos.o instanton.o \
sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o \
但是下载的vtstcode里面除了上面列出的文件对应的.F文件外,还有dynamic.F,dimer_save.F.这两个是多余的?
grep -A 4 "TOTAL-FORCE" OUTCAR:
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016154 -0.009658 -0.077080
6.71251 3.77353 5.95190 -0.158796 -0.300857 0.009262 移动的O原子
1.30241 2.25585 0.00000 0.012194 0.008210 0.172479
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016332 -0.008996 -0.078862
6.71251 3.77353 5.95190 -0.156962 -0.297061 -0.007870
1.30241 2.25585 0.00000 0.012251 0.008192 0.175012
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.017001 -0.009111 -0.079068
6.71251 3.77353 5.95190 -0.156966 -0.297297 -0.007528
1.30241 2.25585 0.00000 0.012182 0.008229 0.175158
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.017098 -0.009154 -0.079335
6.71251 3.77353 5.95190 -0.157678 -0.297259 -0.006335
1.30241 2.25585 0.00000 0.012160 0.008255 0.175071
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016935 -0.008983 -0.079327
6.71251 3.77353 5.95190 -0.157421 -0.297123 -0.007008
1.30241 2.25585 0.00000 0.012151 0.008272 0.175039
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016991 -0.009109 -0.079332
6.71251 3.77353 5.95190 -0.157551 -0.297260 -0.006450
1.30241 2.25585 0.00000 0.012154 0.008267 0.174957
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016943 -0.009055 -0.079358
6.71251 3.77353 5.95190 -0.157496 -0.297152 -0.006797
1.30241 2.25585 0.00000 0.012151 0.008275 0.175013
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.017006 -0.009110 -0.079392
6.71251 3.77353 5.95190 -0.157536 -0.297181 -0.006713
1.30241 2.25585 0.00000 0.012150 0.008274 0.174998
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.017016 -0.009070 -0.079308
6.71251 3.77353 5.95190 -0.157587 -0.297184 -0.006608
1.30241 2.25585 0.00000 0.012149 0.008275 0.175053
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.017115 -0.009111 -0.079291
6.71251 3.77353 5.95190 -0.157550 -0.297196 -0.006633
1.30241 2.25585 0.00000 0.012154 0.008271 0.174955
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.017008 -0.009090 -0.079383
6.71251 3.77353 5.95190 -0.157532 -0.297203 -0.006630
1.30241 2.25585 0.00000 0.012152 0.008274 0.175024
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016979 -0.009037 -0.079325
6.71251 3.77353 5.95190 -0.157492 -0.297223 -0.006589
1.30241 2.25585 0.00000 0.012148 0.008279 0.174951
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016943 -0.009067 -0.079403
6.71251 3.77353 5.95190 -0.157497 -0.297200 -0.006639
1.30241 2.25585 0.00000 0.012152 0.008273 0.174960
--
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.49495 4.21000 4.69139 0.016867 -0.009069 -0.079465
6.71251 3.77353 5.95190 -0.157495 -0.297188 -0.006743 过度态收敛后应该趋近于0吧?
1.30241 2.25585 0.00000 0.012149 0.008276 0.175074
grep -A 4 "CHAIN-FORCE" OUTCAR:
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000818 0.000036 -0.001024
0.89209 -0.41152 -0.00461 0.011353 -0.005237 -0.000059
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
绿色数字表示什么?怎么在所有离子步中保持不变呢?
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000816 0.000035 -0.001021
0.89209 -0.41152 -0.00461 0.011317 -0.005221 -0.000059
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000859 0.000037 -0.001075
0.89209 -0.41152 -0.00461 0.011914 -0.005496 -0.000062
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000847 0.000037 -0.001059
0.89209 -0.41152 -0.00461 0.011741 -0.005416 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000850 0.000037 -0.001064
0.89209 -0.41152 -0.00461 0.011795 -0.005441 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000850 0.000037 -0.001063
0.89209 -0.41152 -0.00461 0.011785 -0.005437 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000851 0.000037 -0.001065
0.89209 -0.41152 -0.00461 0.011805 -0.005446 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000854 0.000037 -0.001069
0.89209 -0.41152 -0.00461 0.011850 -0.005466 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000851 0.000037 -0.001065
0.89209 -0.41152 -0.00461 0.011807 -0.005447 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000850 0.000037 -0.001063
0.89209 -0.41152 -0.00461 0.011787 -0.005438 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000847 0.000037 -0.001059
0.89209 -0.41152 -0.00461 0.011745 -0.005418 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000848 0.000037 -0.001061
0.89209 -0.41152 -0.00461 0.011759 -0.005425 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
--
TANGENT CHAIN-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.06432 0.00279 -0.08047 0.000848 0.000037 -0.001061
0.89209 -0.41152 -0.00461 0.011762 -0.005426 -0.000061
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
INCAR:
ENCUT = 480
ISTART= 0 ;ICHARG= 2
NPAR = 2
NELMIN = 5
EDIFF = 1E-4
EDIFFG = -0.05
LREAL = Auto
NSW = 60
ALGO = Fast
LPLANE = .TRUE.
NSIM = 4
GGA = 91
POTIM = 0.0
ICHAIN = 0
LCLIMB = .TRUE.
IOPT = 1
LGLOBAL = .TRUE.
MAXMOVE = 0.2
INVCURV = 0.01
IMAGES = 3
SPRING = -5
IBRION = 3
ISMEAR=0
VOSKOWN=1
[ Last edited by cenwanglai on 2010-6-22 at 12:38 ] |
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