Question about the temperature in MD simulation
Posted: Mon Sep 10, 2012 4:20 am
I calcuated the hydrogen properties in tungsten using MD simulation, the following is my INCAR
SYSTEM=MD
IBRION=0
IALGO=48
ISMEAR=0
SIGMA=0.05
NELMIN=4
NWRITE=1
ENCUT=500
PREC=Low
IALGO=48
LREAL=.T.
VOSKOWN=1
LWAVE=.F.
LCHARG=.F.
ISTART=0
ICHARG=2
NSW=500
POTIM=3
ISIF=2
NBLOCK= 1
KBLOCK=10
TEBEG=700
SMASS=2
EDIFF=1E-4
And the following is my results on the temperature and energy:
1 T= 700. E= -.87668898E+04 F= -.88288905E+04 E0= -.88285429E+04 EK= 0.62001E+02 SP= 0.00E+00 SK= 0.18E-07
2 T= 692. E= -.87669015E+04 F= -.88281999E+04 E0= -.88278507E+04 EK= 0.61298E+02 SP= 0.44E-03 SK= 0.18E-04
3 T= 678. E= -.87670881E+04 F= -.88270831E+04 E0= -.88267294E+04 EK= 0.60009E+02 SP= -.14E-01 SK= 0.48E-03
4 T= 654. E= -.87671512E+04 F= -.88249880E+04 E0= -.88246275E+04 EK= 0.57905E+02 SP= -.72E-01 SK= 0.39E-02
5 T= 622. E= -.87670426E+04 F= -.88218888E+04 E0= -.88215224E+04 EK= 0.55047E+02 SP= -.22E+00 SK= 0.18E-01
6 T= 586. E= -.87670559E+04 F= -.88185065E+04 E0= -.88181364E+04 EK= 0.51907E+02 SP= -.52E+00 SK= 0.62E-01
7 T= 542. E= -.87668883E+04 F= -.88140386E+04 E0= -.88136669E+04 EK= 0.48023E+02 SP= -.10E+01 SK= 0.17E+00
8 T= 499. E= -.87669499E+04 F= -.88096238E+04 E0= -.88092531E+04 EK= 0.44156E+02 SP= -.19E+01 SK= 0.38E+00
9 T= 452. E= -.87669105E+04 F= -.88045981E+04 E0= -.88042301E+04 EK= 0.39990E+02 SP= -.31E+01 SK= 0.78E+00
10 T= 404. E= -.87668897E+04 F= -.87993294E+04 E0= -.87989649E+04 EK= 0.35776E+02 SP= -.48E+01 SK= 0.14E+01
11 T= 360. E= -.87668665E+04 F= -.87942092E+04 E0= -.87938493E+04 EK= 0.31917E+02 SP= -.71E+01 SK= 0.25E+01
12 T= 319. E= -.87668727E+04 F= -.87891634E+04 E0= -.87888087E+04 EK= 0.28288E+02 SP= -.10E+02 SK= 0.40E+01
13 T= 279. E= -.87666939E+04 F= -.87838224E+04 E0= -.87834730E+04 EK= 0.24697E+02 SP= -.14E+02 SK= 0.61E+01
14 T= 249. E= -.87668566E+04 F= -.87796172E+04 E0= -.87792723E+04 EK= 0.22028E+02 SP= -.18E+02 SK= 0.89E+01
15 T= 220. E= -.87667806E+04 F= -.87751458E+04 E0= -.87748051E+04 EK= 0.19438E+02 SP= -.24E+02 SK= 0.12E+02
16 T= 199. E= -.87668174E+04 F= -.87714363E+04 E0= -.87710995E+04 EK= 0.17588E+02 SP= -.30E+02 SK= 0.17E+02
17 T= 188. E= -.87668051E+04 F= -.87684562E+04 E0= -.87681230E+04 EK= 0.16644E+02 SP= -.37E+02 SK= 0.22E+02
18 T= 185. E= -.87668359E+04 F= -.87660319E+04 E0= -.87657013E+04 EK= 0.16406E+02 SP= -.45E+02 SK= 0.28E+02
19 T= 192. E= -.87667758E+04 F= -.87640261E+04 E0= -.87636975E+04 EK= 0.16963E+02 SP= -.55E+02 SK= 0.35E+02
20 T= 215. E= -.87667890E+04 F= -.87631031E+04 E0= -.87627759E+04 EK= 0.18998E+02 SP= -.65E+02 SK= 0.42E+02
21 T= 256. E= -.87668021E+04 F= -.87630514E+04 E0= -.87627254E+04 EK= 0.22677E+02 SP= -.76E+02 SK= 0.50E+02
22 T= 313. E= -.87667257E+04 F= -.87631186E+04 E0= -.87627939E+04 EK= 0.27682E+02 SP= -.88E+02 SK= 0.57E+02
23 T= 394. E= -.87666773E+04 F= -.87639085E+04 E0= -.87635854E+04 EK= 0.34929E+02 SP= -.10E+03 SK= 0.63E+02
24 T= 509. E= -.87666512E+04 F= -.87654443E+04 E0= -.87651230E+04 EK= 0.45052E+02 SP= -.11E+03 SK= 0.68E+02
25 T= 652. E= -.87666195E+04 F= -.87667522E+04 E0= -.87664328E+04 EK= 0.57709E+02 SP= -.13E+03 SK= 0.71E+02
26 T= 829. E= -.87664272E+04 F= -.87676982E+04 E0= -.87673807E+04 EK= 0.73404E+02 SP= -.14E+03 SK= 0.70E+02
27 T= 1049. E= -.87666303E+04 F= -.87692529E+04 E0= -.87689381E+04 EK= 0.92904E+02 SP= -.16E+03 SK= 0.66E+02
28 T= 1289. E= -.87667164E+04 F= -.87690401E+04 E0= -.87687288E+04 EK= 0.11412E+03 SP= -.17E+03 SK= 0.57E+02
29 T= 1532. E= -.87666111E+04 F= -.87667482E+04 E0= -.87664409E+04 EK= 0.13565E+03 SP= -.18E+03 SK= 0.45E+02
30 T= 1767. E= -.87670113E+04 F= -.87639639E+04 E0= -.87636608E+04 EK= 0.15645E+03 SP= -.19E+03 SK= 0.31E+02
31 T= 1944. E= -.87670073E+04 F= -.87581152E+04 E0= -.87578163E+04 EK= 0.17216E+03 SP= -.20E+03 SK= 0.18E+02
My question is that why the temperature fluctuate too much？What is wrong with my INCAR?
SYSTEM=MD
IBRION=0
IALGO=48
ISMEAR=0
SIGMA=0.05
NELMIN=4
NWRITE=1
ENCUT=500
PREC=Low
IALGO=48
LREAL=.T.
VOSKOWN=1
LWAVE=.F.
LCHARG=.F.
ISTART=0
ICHARG=2
NSW=500
POTIM=3
ISIF=2
NBLOCK= 1
KBLOCK=10
TEBEG=700
SMASS=2
EDIFF=1E-4
And the following is my results on the temperature and energy:
1 T= 700. E= -.87668898E+04 F= -.88288905E+04 E0= -.88285429E+04 EK= 0.62001E+02 SP= 0.00E+00 SK= 0.18E-07
2 T= 692. E= -.87669015E+04 F= -.88281999E+04 E0= -.88278507E+04 EK= 0.61298E+02 SP= 0.44E-03 SK= 0.18E-04
3 T= 678. E= -.87670881E+04 F= -.88270831E+04 E0= -.88267294E+04 EK= 0.60009E+02 SP= -.14E-01 SK= 0.48E-03
4 T= 654. E= -.87671512E+04 F= -.88249880E+04 E0= -.88246275E+04 EK= 0.57905E+02 SP= -.72E-01 SK= 0.39E-02
5 T= 622. E= -.87670426E+04 F= -.88218888E+04 E0= -.88215224E+04 EK= 0.55047E+02 SP= -.22E+00 SK= 0.18E-01
6 T= 586. E= -.87670559E+04 F= -.88185065E+04 E0= -.88181364E+04 EK= 0.51907E+02 SP= -.52E+00 SK= 0.62E-01
7 T= 542. E= -.87668883E+04 F= -.88140386E+04 E0= -.88136669E+04 EK= 0.48023E+02 SP= -.10E+01 SK= 0.17E+00
8 T= 499. E= -.87669499E+04 F= -.88096238E+04 E0= -.88092531E+04 EK= 0.44156E+02 SP= -.19E+01 SK= 0.38E+00
9 T= 452. E= -.87669105E+04 F= -.88045981E+04 E0= -.88042301E+04 EK= 0.39990E+02 SP= -.31E+01 SK= 0.78E+00
10 T= 404. E= -.87668897E+04 F= -.87993294E+04 E0= -.87989649E+04 EK= 0.35776E+02 SP= -.48E+01 SK= 0.14E+01
11 T= 360. E= -.87668665E+04 F= -.87942092E+04 E0= -.87938493E+04 EK= 0.31917E+02 SP= -.71E+01 SK= 0.25E+01
12 T= 319. E= -.87668727E+04 F= -.87891634E+04 E0= -.87888087E+04 EK= 0.28288E+02 SP= -.10E+02 SK= 0.40E+01
13 T= 279. E= -.87666939E+04 F= -.87838224E+04 E0= -.87834730E+04 EK= 0.24697E+02 SP= -.14E+02 SK= 0.61E+01
14 T= 249. E= -.87668566E+04 F= -.87796172E+04 E0= -.87792723E+04 EK= 0.22028E+02 SP= -.18E+02 SK= 0.89E+01
15 T= 220. E= -.87667806E+04 F= -.87751458E+04 E0= -.87748051E+04 EK= 0.19438E+02 SP= -.24E+02 SK= 0.12E+02
16 T= 199. E= -.87668174E+04 F= -.87714363E+04 E0= -.87710995E+04 EK= 0.17588E+02 SP= -.30E+02 SK= 0.17E+02
17 T= 188. E= -.87668051E+04 F= -.87684562E+04 E0= -.87681230E+04 EK= 0.16644E+02 SP= -.37E+02 SK= 0.22E+02
18 T= 185. E= -.87668359E+04 F= -.87660319E+04 E0= -.87657013E+04 EK= 0.16406E+02 SP= -.45E+02 SK= 0.28E+02
19 T= 192. E= -.87667758E+04 F= -.87640261E+04 E0= -.87636975E+04 EK= 0.16963E+02 SP= -.55E+02 SK= 0.35E+02
20 T= 215. E= -.87667890E+04 F= -.87631031E+04 E0= -.87627759E+04 EK= 0.18998E+02 SP= -.65E+02 SK= 0.42E+02
21 T= 256. E= -.87668021E+04 F= -.87630514E+04 E0= -.87627254E+04 EK= 0.22677E+02 SP= -.76E+02 SK= 0.50E+02
22 T= 313. E= -.87667257E+04 F= -.87631186E+04 E0= -.87627939E+04 EK= 0.27682E+02 SP= -.88E+02 SK= 0.57E+02
23 T= 394. E= -.87666773E+04 F= -.87639085E+04 E0= -.87635854E+04 EK= 0.34929E+02 SP= -.10E+03 SK= 0.63E+02
24 T= 509. E= -.87666512E+04 F= -.87654443E+04 E0= -.87651230E+04 EK= 0.45052E+02 SP= -.11E+03 SK= 0.68E+02
25 T= 652. E= -.87666195E+04 F= -.87667522E+04 E0= -.87664328E+04 EK= 0.57709E+02 SP= -.13E+03 SK= 0.71E+02
26 T= 829. E= -.87664272E+04 F= -.87676982E+04 E0= -.87673807E+04 EK= 0.73404E+02 SP= -.14E+03 SK= 0.70E+02
27 T= 1049. E= -.87666303E+04 F= -.87692529E+04 E0= -.87689381E+04 EK= 0.92904E+02 SP= -.16E+03 SK= 0.66E+02
28 T= 1289. E= -.87667164E+04 F= -.87690401E+04 E0= -.87687288E+04 EK= 0.11412E+03 SP= -.17E+03 SK= 0.57E+02
29 T= 1532. E= -.87666111E+04 F= -.87667482E+04 E0= -.87664409E+04 EK= 0.13565E+03 SP= -.18E+03 SK= 0.45E+02
30 T= 1767. E= -.87670113E+04 F= -.87639639E+04 E0= -.87636608E+04 EK= 0.15645E+03 SP= -.19E+03 SK= 0.31E+02
31 T= 1944. E= -.87670073E+04 F= -.87581152E+04 E0= -.87578163E+04 EK= 0.17216E+03 SP= -.20E+03 SK= 0.18E+02
My question is that why the temperature fluctuate too much？What is wrong with my INCAR?