convergence of ionic steps when calculating uniaxial stress
Posted: Thu Nov 08, 2012 1:35 am
Hi, guys!
I am now calculating uni-axial stress with VASP. But I am not sure whether the calculation is completed (reached convergence).
My INCAR is like this:
INCAR:
LREAL=.FALSE.
LWAVE= .False.
#ICHARG= 11
ISMEAR = 1
SIGMA= 0.2
#EDIFFG= -0.0001
POTIM = 0.05
#SYMPREC = 1e-3
ISIF=2
IBRION= 2
NSW=20
#NFREE = 2
#ISPIN= 2
#NPAR = 8
#IALGO = 48
#LPLANE = .True.
LCHARG=.TRUE.
ENCUT= 600 eV
PREC=HIGH
However, when I use the command "grep 'reached' OUTCAR", multiple lines of "reached required accuracy" showed up. Is this normal?
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
Another thing is that I checked OSZICAR for more information. There was only one ionic step. I really got confused that how the EDIFFG(10*EDIFF) stopping criterion was satisfied if there was only one ionic step. Is the convergence reached in this case?
OSZICAR:
N E dE d eps ncg rms rms(c)
DAV: 1 0.146960014218E+03 0.14696E+03 -0.60121E+03 780 0.107E+03
DAV: 2 -0.395589104059E+01 -0.15092E+03 -0.14257E+03 1393 0.178E+02
DAV: 3 -0.229532452180E+02 -0.18997E+02 -0.18836E+02 1015 0.830E+01
DAV: 4 -0.233993104206E+02 -0.44607E+00 -0.44188E+00 1049 0.156E+01
DAV: 5 -0.234127203622E+02 -0.13410E-01 -0.13388E-01 986 0.266E+00 0.241E+01
DAV: 6 -0.222253427034E+02 0.11874E+01 -0.55098E+00 936 0.201E+01 0.875E+00
DAV: 7 -0.220454482390E+02 0.17989E+00 -0.30426E+00 936 0.172E+01 0.708E+00
DAV: 8 -0.217970488728E+02 0.24840E+00 -0.38976E-01 925 0.647E+00 0.151E+00
DAV: 9 -0.217969189812E+02 0.12989E-03 -0.71349E-02 870 0.209E+00 0.581E-01
DAV: 10 -0.217929921273E+02 0.39269E-02 -0.10763E-02 930 0.107E+00 0.139E-01
DAV: 11 -0.217924641875E+02 0.52794E-03 -0.10912E-03 895 0.326E-01 0.101E-01
DAV: 12 -0.217923696827E+02 0.94505E-04 -0.17703E-04 644 0.114E-01
1 F= -.21792370E+02 E0= -.21793217E+02 d E =-.217924E+02
I am now calculating uni-axial stress with VASP. But I am not sure whether the calculation is completed (reached convergence).
My INCAR is like this:
INCAR:
LREAL=.FALSE.
LWAVE= .False.
#ICHARG= 11
ISMEAR = 1
SIGMA= 0.2
#EDIFFG= -0.0001
POTIM = 0.05
#SYMPREC = 1e-3
ISIF=2
IBRION= 2
NSW=20
#NFREE = 2
#ISPIN= 2
#NPAR = 8
#IALGO = 48
#LPLANE = .True.
LCHARG=.TRUE.
ENCUT= 600 eV
PREC=HIGH
However, when I use the command "grep 'reached' OUTCAR", multiple lines of "reached required accuracy" showed up. Is this normal?
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
Another thing is that I checked OSZICAR for more information. There was only one ionic step. I really got confused that how the EDIFFG(10*EDIFF) stopping criterion was satisfied if there was only one ionic step. Is the convergence reached in this case?
OSZICAR:
N E dE d eps ncg rms rms(c)
DAV: 1 0.146960014218E+03 0.14696E+03 -0.60121E+03 780 0.107E+03
DAV: 2 -0.395589104059E+01 -0.15092E+03 -0.14257E+03 1393 0.178E+02
DAV: 3 -0.229532452180E+02 -0.18997E+02 -0.18836E+02 1015 0.830E+01
DAV: 4 -0.233993104206E+02 -0.44607E+00 -0.44188E+00 1049 0.156E+01
DAV: 5 -0.234127203622E+02 -0.13410E-01 -0.13388E-01 986 0.266E+00 0.241E+01
DAV: 6 -0.222253427034E+02 0.11874E+01 -0.55098E+00 936 0.201E+01 0.875E+00
DAV: 7 -0.220454482390E+02 0.17989E+00 -0.30426E+00 936 0.172E+01 0.708E+00
DAV: 8 -0.217970488728E+02 0.24840E+00 -0.38976E-01 925 0.647E+00 0.151E+00
DAV: 9 -0.217969189812E+02 0.12989E-03 -0.71349E-02 870 0.209E+00 0.581E-01
DAV: 10 -0.217929921273E+02 0.39269E-02 -0.10763E-02 930 0.107E+00 0.139E-01
DAV: 11 -0.217924641875E+02 0.52794E-03 -0.10912E-03 895 0.326E-01 0.101E-01
DAV: 12 -0.217923696827E+02 0.94505E-04 -0.17703E-04 644 0.114E-01
1 F= -.21792370E+02 E0= -.21793217E+02 d E =-.217924E+02