Question about the temperature in MD simulation

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
xskong
Newbie
Newbie
Posts: 6
Joined: Wed Mar 16, 2011 6:01 am
License Nr.: 5-836

Question about the temperature in MD simulation

#1 Post by xskong » 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?
Last edited by xskong on Mon Sep 10, 2012 4:20 am, edited 1 time in total.

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: Question about the temperature in MD simulation

#2 Post by support_vasp » Thu Sep 12, 2024 7:56 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


Locked