question about simulated annealing
Posted: Thu Aug 20, 2009 8:59 am
dear friends
I want to carry out simulated annealing for geometry optimization of an oxide. I want to heating up to 1500K from 1030k in 10000 steps. My INCAR file was set as follows:
ENCUT = 450 eV
EDIFFG = 0
EDIFF = 1E-7
NSW = 10000
IBRION = 0
POTIM = 2.0
SMASS = 2
TEBEG = 1030
TEEND = 1500
NPACO = 200
APACO = 20.0
IALGO = 8
LREAL = .TRUE.
NBLOCK = 1
KBLOCK = 200
ISTART = 1
ICHARG = 1
the following is my OSZICAR:
1 T= 1018. E= -.52866716E+02 F= -.53656031E+02 E0= -.53650722E+02 EK= 0.78932E+00 SP= 0.00E+00 SK= 0.27E-07
2 T= 992. E= -.52866644E+02 F= -.53635723E+02 E0= -.53630124E+02 EK= 0.76910E+00 SP= -.18E-04 SK= 0.72E-06
3 T= 961. E= -.52865170E+02 F= -.53610487E+02 E0= -.53604542E+02 EK= 0.74541E+00 SP= -.94E-04 SK= 0.53E-05
4 T= 928. E= -.52865522E+02 F= -.53584687E+02 E0= -.53578383E+02 EK= 0.71942E+00 SP= -.27E-03 SK= 0.21E-04
5 T= 893. E= -.52866168E+02 F= -.53558237E+02 E0= -.53551610E+02 EK= 0.69261E+00 SP= -.60E-03 SK= 0.61E-04
i have two question:
The parameters in my INCAR are right or wrong?
Why the temperature "T" in OSZICAR decrease rather than increase?
I want to carry out simulated annealing for geometry optimization of an oxide. I want to heating up to 1500K from 1030k in 10000 steps. My INCAR file was set as follows:
ENCUT = 450 eV
EDIFFG = 0
EDIFF = 1E-7
NSW = 10000
IBRION = 0
POTIM = 2.0
SMASS = 2
TEBEG = 1030
TEEND = 1500
NPACO = 200
APACO = 20.0
IALGO = 8
LREAL = .TRUE.
NBLOCK = 1
KBLOCK = 200
ISTART = 1
ICHARG = 1
the following is my OSZICAR:
1 T= 1018. E= -.52866716E+02 F= -.53656031E+02 E0= -.53650722E+02 EK= 0.78932E+00 SP= 0.00E+00 SK= 0.27E-07
2 T= 992. E= -.52866644E+02 F= -.53635723E+02 E0= -.53630124E+02 EK= 0.76910E+00 SP= -.18E-04 SK= 0.72E-06
3 T= 961. E= -.52865170E+02 F= -.53610487E+02 E0= -.53604542E+02 EK= 0.74541E+00 SP= -.94E-04 SK= 0.53E-05
4 T= 928. E= -.52865522E+02 F= -.53584687E+02 E0= -.53578383E+02 EK= 0.71942E+00 SP= -.27E-03 SK= 0.21E-04
5 T= 893. E= -.52866168E+02 F= -.53558237E+02 E0= -.53551610E+02 EK= 0.69261E+00 SP= -.60E-03 SK= 0.61E-04
i have two question:
The parameters in my INCAR are right or wrong?
Why the temperature "T" in OSZICAR decrease rather than increase?