Questions about INCAR tags
Posted: Mon Aug 06, 2007 3:09 pm
I have several questions:
1. about OPTIM tag, if i use IBRION=2, do I NEED to set OPTIM value (is there a default value)? Is there a rule to choose the value? I usually use 0.5, but i'm not sure if the inproper value causes slow convergency.
2. I remember read it somewhere that EDIFFG usually is 10 time of EDIFF. I wonder what happens, say, if EDIFF=1E-5, EDIFFG=-5E-2?
3. I ran a calculation with ISPIN=1 and then copied converged geometry as POSCAR, swithch ISPIN=2. I thought it would save lots of calculation time. However, for ISPIN=2 calculation, it took 2 hours to finish the first ionic step. Is this normal? here's INCAR setups:
ISMEAR = 0
ENCUT = 500
ENAUG = 660
NELMIN = 6
NELM = 200
EDIFF = 5E-3
EDIFFG = -5E-2
NSW = 3
IBRION = 2
ISPIN = 2
LORBIT = 10
LDAU=.TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 3
LDAUU = 0.0 0.0 5.0
LDAUJ = 0.0 0.0 0.0
LMAXMIX = 6
ADDGRID = .TRUE.
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
1. about OPTIM tag, if i use IBRION=2, do I NEED to set OPTIM value (is there a default value)? Is there a rule to choose the value? I usually use 0.5, but i'm not sure if the inproper value causes slow convergency.
2. I remember read it somewhere that EDIFFG usually is 10 time of EDIFF. I wonder what happens, say, if EDIFF=1E-5, EDIFFG=-5E-2?
3. I ran a calculation with ISPIN=1 and then copied converged geometry as POSCAR, swithch ISPIN=2. I thought it would save lots of calculation time. However, for ISPIN=2 calculation, it took 2 hours to finish the first ionic step. Is this normal? here's INCAR setups:
ISMEAR = 0
ENCUT = 500
ENAUG = 660
NELMIN = 6
NELM = 200
EDIFF = 5E-3
EDIFFG = -5E-2
NSW = 3
IBRION = 2
ISPIN = 2
LORBIT = 10
LDAU=.TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 3
LDAUU = 0.0 0.0 5.0
LDAUJ = 0.0 0.0 0.0
LMAXMIX = 6
ADDGRID = .TRUE.
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001