Temperature in MD simulation
Posted: Tue Mar 22, 2011 1:55 pm
Dear All,
I started a MD with the following INCAR file.
-----------------------------------------------
SYSTEM = MD
Startparameter for this Run:
NWRITE = 2
LPETIM = F write-flag & timer
LWAVE = .FALSE
LCHARG = .TRUE
NPAR = 8
NSIM = 8
LPLANE = .TRUE
Electronic Relaxation 1
PREC = Low
ENMAX = 400.00 eV
ENCUT = 400.00 eV
NELM = 60
ALGO = Very_Fast
EDIFF = 1E-04 stopping-criterion for ELM
MAXMIX = 40
LREAL = auto
Ionic Relaxation
EDIFFG = -0.01 stopping-criterion for IOM
NSW = 2000 of steps for IOM
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 0 stress and relaxation
ISYM = 0 0-nonsym 1-usesym
ISMEAR = 1
SIGMA = 0.1
ISPIN = 1
NUPDOWN = 1
NBLOCK = 1 ; KBLOCK = 100
NELMIN = 2
POTIM = 0.5 ! time-step for ion-motion (in fs)
SMASS = 0.4 ! Nose mass-parameter (am)
TEBEG = 300 ! temperature
--------------------------
According to this file, i set the Temperature of my simulation to be at 300K. But in the output file, i see that the temperature is drastically reduced which shows about almost 10 times smaller.
Also the calculation is very slow compared to the geometry relaxation steps.
Could some one help me where i am going wrong.
----------------------------
1 T= 4. E= -.19350695E+04 F= -.19351701E+04 E0= -.19351607E+04 EK= 0.11800E+00 SP= -.26E+01 SK= 0.25E+01
2 T= 4. E= -.19350696E+04 F= -.19351739E+04 E0= -.19351645E+04 EK= 0.12472E+00 SP= -.28E+01 SK= 0.28E+01
3 T= 4. E= -.19350696E+04 F= -.19351775E+04 E0= -.19351681E+04 EK= 0.13139E+00 SP= -.30E+01 SK= 0.30E+01
4 T= 4. E= -.19350697E+04 F= -.19351807E+04 E0= -.19351713E+04 EK= 0.13804E+00 SP= -.33E+01 SK= 0.33E+01
5 T= 4. E= -.19350698E+04 F= -.19351837E+04 E0= -.19351743E+04 EK= 0.14480E+00 SP= -.35E+01 SK= 0.35E+01
6 T= 5. E= -.19350698E+04 F= -.19351864E+04 E0= -.19351770E+04 EK= 0.15162E+00 SP= -.38E+01 SK= 0.38E+01
7 T= 5. E= -.19350698E+04 F= -.19351889E+04 E0= -.19351795E+04 EK= 0.15852E+00 SP= -.41E+01 SK= 0.41E+01
8 T= 5. E= -.19350700E+04 F= -.19351913E+04 E0= -.19351819E+04 EK= 0.16563E+00 SP= -.44E+01 SK= 0.44E+01
9 T= 5. E= -.19350699E+04 F= -.19351934E+04 E0= -.19351840E+04 EK= 0.17309E+00 SP= -.47E+01 SK= 0.46E+01
10 T= 6. E= -.19350700E+04 F= -.19351958E+04 E0= -.19351864E+04 EK= 0.18106E+00 SP= -.50E+01 SK= 0.50E+01
11 T= 6. E= -.19350700E+04 F= -.19351984E+04 E0= -.19351890E+04 EK= 0.18966E+00 SP= -.53E+01 SK= 0.53E+01
12 T= 6. E= -.19350701E+04 F= -.19352011E+04 E0= -.19351917E+04 EK= 0.19889E+00 SP= -.57E+01 SK= 0.56E+01
13 T= 6. E= -.19350701E+04 F= -.19352037E+04 E0= -.19351942E+04 EK= 0.20858E+00 SP= -.60E+01 SK= 0.59E+01
14 T= 7. E= -.19350701E+04 F= -.19352063E+04 E0= -.19351969E+04 EK= 0.21882E+00 SP= -.64E+01 SK= 0.63E+01
15 T= 7. E= -.19350702E+04 F= -.19352090E+04 E0= -.19351996E+04 EK= 0.22976E+00 SP= -.67E+01 SK= 0.66E+01
16 T= 7. E= -.19350703E+04 F= -.19352118E+04 E0= -.19352024E+04 EK= 0.24123E+00 SP= -.71E+01 SK= 0.70E+01
17 T= 8. E= -.19350703E+04 F= -.19352141E+04 E0= -.19352047E+04 EK= 0.25314E+00 SP= -.75E+01 SK= 0.74E+01
18 T= 8. E= -.19350703E+04 F= -.19352161E+04 E0= -.19352067E+04 EK= 0.26546E+00 SP= -.79E+01 SK= 0.77E+01
19 T= 8. E= -.19350702E+04 F= -.19352179E+04 E0= -.19352085E+04 EK= 0.27837E+00 SP= -.83E+01 SK= 0.81E+01
20 T= 9. E= -.19350703E+04 F= -.19352198E+04 E0= -.19352104E+04 EK= 0.29212E+00 SP= -.87E+01 SK= 0.85E+01
21 T= 9. E= -.19350703E+04 F= -.19352214E+04 E0= -.19352120E+04 EK= 0.30654E+00 SP= -.91E+01 SK= 0.89E+01
22 T= 10. E= -.19350703E+04 F= -.19352228E+04 E0= -.19352134E+04 EK= 0.32163E+00 SP= -.95E+01 SK= 0.94E+01
23 T= 10. E= -.19350702E+04 F= -.19352239E+04 E0= -.19352146E+04 EK= 0.33758E+00 SP= -.10E+02 SK= 0.98E+01
24 T= 11. E= -.19350702E+04 F= -.19352250E+04 E0= -.19352156E+04 EK= 0.35441E+00 SP= -.10E+02 SK= 0.10E+02
25 T= 11. E= -.19350701E+04 F= -.19352256E+04 E0= -.19352162E+04 EK= 0.37206E+00 SP= -.11E+02 SK= 0.11E+02
26 T= 12. E= -.19350702E+04 F= -.19352260E+04 E0= -.19352166E+04 EK= 0.39045E+00 SP= -.11E+02 SK= 0.11E+02
27 T= 12. E= -.19350702E+04 F= -.19352257E+04 E0= -.19352163E+04 EK= 0.40956E+00 SP= -.12E+02 SK= 0.12E+02
28 T= 13. E= -.19350699E+04 F= -.19352245E+04 E0= -.19352152E+04 EK= 0.42945E+00 SP= -.12E+02 SK= 0.12E+02
29 T= 14. E= -.19350699E+04 F= -.19352233E+04 E0= -.19352140E+04 EK= 0.45045E+00 SP= -.13E+02 SK= 0.13E+02
30 T= 14. E= -.19350698E+04 F= -.19352217E+04 E0= -.19352124E+04 EK= 0.47271E+00 SP= -.13E+02 SK= 0.13E+02
31 T= 15. E= -.19350698E+04 F= -.19352197E+04 E0= -.19352105E+04 EK= 0.49617E+00 SP= -.14E+02 SK= 0.14E+02
32 T= 16. E= -.19350697E+04 F= -.19352171E+04 E0= -.19352079E+04 EK= 0.52080E+00 SP= -.14E+02 SK= 0.14E+02
33 T= 17. E= -.19350696E+04 F= -.19352139E+04 E0= -.19352048E+04 EK= 0.54665E+00 SP= -.15E+02 SK= 0.15E+02
34 T= 17. E= -.19350697E+04 F= -.19352104E+04 E0= -.19352013E+04 EK= 0.57413E+00 SP= -.15E+02 SK= 0.15E+02
35 T= 18. E= -.19350695E+04 F= -.19352066E+04 E0= -.19351976E+04 EK= 0.60367E+00 SP= -.16E+02 SK= 0.16E+02
36 T= 19. E= -.19350696E+04 F= -.19352028E+04 E0= -.19351940E+04 EK= 0.63530E+00 SP= -.17E+02 SK= 0.16E+02
37 T= 20. E= -.19350694E+04 F= -.19351985E+04 E0= -.19351897E+04 EK= 0.66914E+00 SP= -.17E+02 SK= 0.17E+02
38 T= 21. E= -.19350693E+04 F= -.19351939E+04 E0= -.19351853E+04 EK= 0.70530E+00 SP= -.18E+02 SK= 0.17E+02
39 T= 23. E= -.19350692E+04 F= -.19351882E+04 E0= -.19351798E+04 EK= 0.74328E+00 SP= -.18E+02 SK= 0.18E+02
40 T= 24. E= -.19350691E+04 F= -.19351816E+04 E0= -.19351735E+04 EK= 0.78339E+00 SP= -.19E+02 SK= 0.18E+02
41 T= 25. E= -.19350689E+04 F= -.19351743E+04 E0= -.19351664E+04 EK= 0.82623E+00 SP= -.20E+02 SK= 0.19E+02
42 T= 27. E= -.19350689E+04 F= -.19351663E+04 E0= -.19351587E+04 EK= 0.87173E+00 SP= -.20E+02 SK= 0.19E+02
43 T= 28. E= -.19350688E+04 F= -.19351568E+04 E0= -.19351495E+04 EK= 0.91963E+00 SP= -.21E+02 SK= 0.20E+02
44 T= 30. E= -.19350687E+04 F= -.19351459E+04 E0= -.19351390E+04 EK= 0.97012E+00 SP= -.21E+02 SK= 0.21E+02
45 T= 31. E= -.19350685E+04 F= -.19351337E+04 E0= -.19351272E+04 EK= 0.10238E+01 SP= -.22E+02 SK= 0.21E+02
46 T= 33. E= -.19350686E+04 F= -.19351208E+04 E0= -.19351146E+04 EK= 0.10810E+01 SP= -.23E+02 SK= 0.22E+02
47 T= 35. E= -.19350683E+04 F= -.19351065E+04 E0= -.19351006E+04 EK= 0.11423E+01 SP= -.23E+02 SK= 0.22E+02
-------------------
I started a MD with the following INCAR file.
-----------------------------------------------
SYSTEM = MD
Startparameter for this Run:
NWRITE = 2
LPETIM = F write-flag & timer
LWAVE = .FALSE
LCHARG = .TRUE
NPAR = 8
NSIM = 8
LPLANE = .TRUE
Electronic Relaxation 1
PREC = Low
ENMAX = 400.00 eV
ENCUT = 400.00 eV
NELM = 60
ALGO = Very_Fast
EDIFF = 1E-04 stopping-criterion for ELM
MAXMIX = 40
LREAL = auto
Ionic Relaxation
EDIFFG = -0.01 stopping-criterion for IOM
NSW = 2000 of steps for IOM
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 0 stress and relaxation
ISYM = 0 0-nonsym 1-usesym
ISMEAR = 1
SIGMA = 0.1
ISPIN = 1
NUPDOWN = 1
NBLOCK = 1 ; KBLOCK = 100
NELMIN = 2
POTIM = 0.5 ! time-step for ion-motion (in fs)
SMASS = 0.4 ! Nose mass-parameter (am)
TEBEG = 300 ! temperature
--------------------------
According to this file, i set the Temperature of my simulation to be at 300K. But in the output file, i see that the temperature is drastically reduced which shows about almost 10 times smaller.
Also the calculation is very slow compared to the geometry relaxation steps.
Could some one help me where i am going wrong.
----------------------------
1 T= 4. E= -.19350695E+04 F= -.19351701E+04 E0= -.19351607E+04 EK= 0.11800E+00 SP= -.26E+01 SK= 0.25E+01
2 T= 4. E= -.19350696E+04 F= -.19351739E+04 E0= -.19351645E+04 EK= 0.12472E+00 SP= -.28E+01 SK= 0.28E+01
3 T= 4. E= -.19350696E+04 F= -.19351775E+04 E0= -.19351681E+04 EK= 0.13139E+00 SP= -.30E+01 SK= 0.30E+01
4 T= 4. E= -.19350697E+04 F= -.19351807E+04 E0= -.19351713E+04 EK= 0.13804E+00 SP= -.33E+01 SK= 0.33E+01
5 T= 4. E= -.19350698E+04 F= -.19351837E+04 E0= -.19351743E+04 EK= 0.14480E+00 SP= -.35E+01 SK= 0.35E+01
6 T= 5. E= -.19350698E+04 F= -.19351864E+04 E0= -.19351770E+04 EK= 0.15162E+00 SP= -.38E+01 SK= 0.38E+01
7 T= 5. E= -.19350698E+04 F= -.19351889E+04 E0= -.19351795E+04 EK= 0.15852E+00 SP= -.41E+01 SK= 0.41E+01
8 T= 5. E= -.19350700E+04 F= -.19351913E+04 E0= -.19351819E+04 EK= 0.16563E+00 SP= -.44E+01 SK= 0.44E+01
9 T= 5. E= -.19350699E+04 F= -.19351934E+04 E0= -.19351840E+04 EK= 0.17309E+00 SP= -.47E+01 SK= 0.46E+01
10 T= 6. E= -.19350700E+04 F= -.19351958E+04 E0= -.19351864E+04 EK= 0.18106E+00 SP= -.50E+01 SK= 0.50E+01
11 T= 6. E= -.19350700E+04 F= -.19351984E+04 E0= -.19351890E+04 EK= 0.18966E+00 SP= -.53E+01 SK= 0.53E+01
12 T= 6. E= -.19350701E+04 F= -.19352011E+04 E0= -.19351917E+04 EK= 0.19889E+00 SP= -.57E+01 SK= 0.56E+01
13 T= 6. E= -.19350701E+04 F= -.19352037E+04 E0= -.19351942E+04 EK= 0.20858E+00 SP= -.60E+01 SK= 0.59E+01
14 T= 7. E= -.19350701E+04 F= -.19352063E+04 E0= -.19351969E+04 EK= 0.21882E+00 SP= -.64E+01 SK= 0.63E+01
15 T= 7. E= -.19350702E+04 F= -.19352090E+04 E0= -.19351996E+04 EK= 0.22976E+00 SP= -.67E+01 SK= 0.66E+01
16 T= 7. E= -.19350703E+04 F= -.19352118E+04 E0= -.19352024E+04 EK= 0.24123E+00 SP= -.71E+01 SK= 0.70E+01
17 T= 8. E= -.19350703E+04 F= -.19352141E+04 E0= -.19352047E+04 EK= 0.25314E+00 SP= -.75E+01 SK= 0.74E+01
18 T= 8. E= -.19350703E+04 F= -.19352161E+04 E0= -.19352067E+04 EK= 0.26546E+00 SP= -.79E+01 SK= 0.77E+01
19 T= 8. E= -.19350702E+04 F= -.19352179E+04 E0= -.19352085E+04 EK= 0.27837E+00 SP= -.83E+01 SK= 0.81E+01
20 T= 9. E= -.19350703E+04 F= -.19352198E+04 E0= -.19352104E+04 EK= 0.29212E+00 SP= -.87E+01 SK= 0.85E+01
21 T= 9. E= -.19350703E+04 F= -.19352214E+04 E0= -.19352120E+04 EK= 0.30654E+00 SP= -.91E+01 SK= 0.89E+01
22 T= 10. E= -.19350703E+04 F= -.19352228E+04 E0= -.19352134E+04 EK= 0.32163E+00 SP= -.95E+01 SK= 0.94E+01
23 T= 10. E= -.19350702E+04 F= -.19352239E+04 E0= -.19352146E+04 EK= 0.33758E+00 SP= -.10E+02 SK= 0.98E+01
24 T= 11. E= -.19350702E+04 F= -.19352250E+04 E0= -.19352156E+04 EK= 0.35441E+00 SP= -.10E+02 SK= 0.10E+02
25 T= 11. E= -.19350701E+04 F= -.19352256E+04 E0= -.19352162E+04 EK= 0.37206E+00 SP= -.11E+02 SK= 0.11E+02
26 T= 12. E= -.19350702E+04 F= -.19352260E+04 E0= -.19352166E+04 EK= 0.39045E+00 SP= -.11E+02 SK= 0.11E+02
27 T= 12. E= -.19350702E+04 F= -.19352257E+04 E0= -.19352163E+04 EK= 0.40956E+00 SP= -.12E+02 SK= 0.12E+02
28 T= 13. E= -.19350699E+04 F= -.19352245E+04 E0= -.19352152E+04 EK= 0.42945E+00 SP= -.12E+02 SK= 0.12E+02
29 T= 14. E= -.19350699E+04 F= -.19352233E+04 E0= -.19352140E+04 EK= 0.45045E+00 SP= -.13E+02 SK= 0.13E+02
30 T= 14. E= -.19350698E+04 F= -.19352217E+04 E0= -.19352124E+04 EK= 0.47271E+00 SP= -.13E+02 SK= 0.13E+02
31 T= 15. E= -.19350698E+04 F= -.19352197E+04 E0= -.19352105E+04 EK= 0.49617E+00 SP= -.14E+02 SK= 0.14E+02
32 T= 16. E= -.19350697E+04 F= -.19352171E+04 E0= -.19352079E+04 EK= 0.52080E+00 SP= -.14E+02 SK= 0.14E+02
33 T= 17. E= -.19350696E+04 F= -.19352139E+04 E0= -.19352048E+04 EK= 0.54665E+00 SP= -.15E+02 SK= 0.15E+02
34 T= 17. E= -.19350697E+04 F= -.19352104E+04 E0= -.19352013E+04 EK= 0.57413E+00 SP= -.15E+02 SK= 0.15E+02
35 T= 18. E= -.19350695E+04 F= -.19352066E+04 E0= -.19351976E+04 EK= 0.60367E+00 SP= -.16E+02 SK= 0.16E+02
36 T= 19. E= -.19350696E+04 F= -.19352028E+04 E0= -.19351940E+04 EK= 0.63530E+00 SP= -.17E+02 SK= 0.16E+02
37 T= 20. E= -.19350694E+04 F= -.19351985E+04 E0= -.19351897E+04 EK= 0.66914E+00 SP= -.17E+02 SK= 0.17E+02
38 T= 21. E= -.19350693E+04 F= -.19351939E+04 E0= -.19351853E+04 EK= 0.70530E+00 SP= -.18E+02 SK= 0.17E+02
39 T= 23. E= -.19350692E+04 F= -.19351882E+04 E0= -.19351798E+04 EK= 0.74328E+00 SP= -.18E+02 SK= 0.18E+02
40 T= 24. E= -.19350691E+04 F= -.19351816E+04 E0= -.19351735E+04 EK= 0.78339E+00 SP= -.19E+02 SK= 0.18E+02
41 T= 25. E= -.19350689E+04 F= -.19351743E+04 E0= -.19351664E+04 EK= 0.82623E+00 SP= -.20E+02 SK= 0.19E+02
42 T= 27. E= -.19350689E+04 F= -.19351663E+04 E0= -.19351587E+04 EK= 0.87173E+00 SP= -.20E+02 SK= 0.19E+02
43 T= 28. E= -.19350688E+04 F= -.19351568E+04 E0= -.19351495E+04 EK= 0.91963E+00 SP= -.21E+02 SK= 0.20E+02
44 T= 30. E= -.19350687E+04 F= -.19351459E+04 E0= -.19351390E+04 EK= 0.97012E+00 SP= -.21E+02 SK= 0.21E+02
45 T= 31. E= -.19350685E+04 F= -.19351337E+04 E0= -.19351272E+04 EK= 0.10238E+01 SP= -.22E+02 SK= 0.21E+02
46 T= 33. E= -.19350686E+04 F= -.19351208E+04 E0= -.19351146E+04 EK= 0.10810E+01 SP= -.23E+02 SK= 0.22E+02
47 T= 35. E= -.19350683E+04 F= -.19351065E+04 E0= -.19351006E+04 EK= 0.11423E+01 SP= -.23E+02 SK= 0.22E+02
-------------------