convergence problem using VASP 5.2
Posted: Mon Aug 30, 2010 1:00 am
Dear all,
I encountered a convergence problem in the geometry optimization of supercell (88 atoms) in +1 charge state using VASP 5.2. The energy difference in the first ionic step can only reach 1E-3, instead of the convergence criteria (1E-6) with ALGO=Normal. I tried ALGO=VeryFast with different ENINI (100%, 80%, 60%,40% and 20% of ENCUT), but the “rms� can not decrease continuously during the first 12 steps, required in the VASP manual and the convergence problem still exists. The following are the INCAR and the OSZICAR files. What’s wrong? Thank you!
INCAR:
ISTART = 0
ICHARG = 2
ISPIN = 2
PREC = Accurate
NELECT=540
LPLANE=.TRUE.
NPAR=1
LSCALU=.FALSE.
WEIMIN=0
ENINI=240
NELM=60
IALG0=48
LREAL=Auto
NELMDL=-12
EDIFF=1E-6
IBRION = 2
NSW = 100
ISIF = 4
ENCUT = 400
EDIFFG =-1E-2
ISMEAR = -5
SIGMA = 0.1
OSZICAR:
N E dE d eps ncg rms rms(c)
RMM: 1 0.211829818776E+05 0.21183E+05 0.23603E+04 5888 0.104E+03
RMM: 2 0.638088361139E+04 -0.14802E+05 -0.63438E+03 5888 0.417E+02
RMM: 3 0.200510695351E+05 0.13670E+05 0.14974E+05 5888 0.123E+03
RMM: 4 0.299670976235E+04 -0.17054E+05 -0.53144E+03 5888 0.237E+02
RMM: 5 0.197109245965E+05 0.16714E+05 0.17084E+05 5888 0.117E+03
RMM: 6 0.242186107616E+04 -0.17289E+05 -0.12753E+04 5888 0.205E+02
RMM: 7 0.186928826611E+05 0.16271E+05 0.16741E+05 5888 0.112E+03
RMM: 8 0.245752654918E+04 -0.16235E+05 -0.21363E+04 5888 0.211E+02
RMM: 9 0.179091165380E+03 -0.22784E+04 -0.16795E+04 11776 0.106E+03
RMM: 10 -0.144610490972E+03 -0.32370E+03 -0.26358E+03 12186 0.371E+02
RMM: 11 -0.658763477969E+03 -0.51415E+03 -0.45131E+03 16185 0.184E+02
RMM: 12 -0.770041820799E+03 -0.11128E+03 -0.12974E+03 18647 0.714E+01 0.716E+01
RMM: 13 -0.666787441077E+03 0.10325E+03 -0.48675E+02 18466 0.531E+01 0.302E+01
RMM: 14 -0.718006480971E+03 -0.51219E+02 -0.13379E+02 18217 0.235E+01 0.197E+01
RMM: 15 -0.718944630287E+03 -0.93815E+00 -0.15267E+01 15965 0.231E+01 0.139E+01
RMM: 16 -0.757614012853E+03 -0.38669E+02 -0.12799E+02 18748 0.208E+01 0.989E+01
RMM: 17 -0.722145026357E+03 0.35469E+02 -0.41138E+00 16249 0.112E+01 0.244E+01
RMM: 18 -0.724715956688E+03 -0.25709E+01 -0.30471E+00 17806 0.500E+00 0.309E+01
RMM: 19 -0.726153745408E+03 -0.14378E+01 -0.11791E+00 16723 0.340E+00 0.382E+01
RMM: 20 -0.732668868330E+03 -0.65151E+01 -0.11063E+00 17514 0.280E+00 0.765E+01
RMM: 21 -0.732926022061E+03 -0.25715E+00 -0.38159E-01 16700 0.236E+00 0.768E+01
RMM: 22 -0.727882346966E+03 0.50437E+01 -0.23883E-01 17606 0.144E+00 0.551E+01
RMM: 23 -0.722737196974E+03 0.51451E+01 -0.41320E-01 18575 0.135E+00 0.236E+01
RMM: 24 -0.719566255767E+03 0.31709E+01 -0.13066E+00 18618 0.227E+00 0.979E+00
RMM: 25 -0.719767459807E+03 -0.20120E+00 -0.14635E-01 14815 0.343E+00 0.906E+00
RMM: 26 -0.719707929637E+03 0.59530E-01 -0.52703E-01 18668 0.124E+00 0.808E+00
RMM: 27 -0.719572665467E+03 0.13526E+00 -0.52256E-02 16303 0.121E+00 0.439E+00
RMM: 28 -0.719634301825E+03 -0.61636E-01 -0.48429E-02 17440 0.663E-01 0.680E+00
RMM: 29 -0.719771121699E+03 -0.13682E+00 -0.36940E-02 16917 0.648E-01 0.829E+00
RMM: 30 -0.719757772259E+03 0.13349E-01 -0.13607E-02 16458 0.421E-01 0.801E+00
RMM: 31 -0.719751482610E+03 0.62896E-02 -0.36378E-03 16885 0.241E-01 0.800E+00
RMM: 32 -0.719803678876E+03 -0.52196E-01 -0.21356E-03 17063 0.129E-01 0.117E+01
RMM: 33 -0.719610912196E+03 0.19277E+00 -0.14187E-02 18123 0.262E-01 0.744E+00
RMM: 34 -0.719589615380E+03 0.21297E-01 -0.45248E-03 17206 0.227E-01 0.736E+00
RMM: 35 -0.719491699391E+03 0.97916E-01 -0.10130E-02 17087 0.271E-01 0.522E+00
RMM: 36 -0.719556224991E+03 -0.64526E-01 -0.38469E-02 18378 0.397E-01 0.735E+00
RMM: 37 -0.719588863383E+03 -0.32638E-01 -0.13477E-02 16447 0.533E-01 0.684E+00
RMM: 38 -0.719591915832E+03 -0.30524E-02 -0.11490E-02 15916 0.368E-01 0.670E+00
RMM: 39 -0.719531606935E+03 0.60309E-01 -0.13357E-02 17781 0.306E-01 0.584E+00
RMM: 40 -0.719518871967E+03 0.12735E-01 -0.40679E-03 16286 0.245E-01 0.704E+00
RMM: 41 -0.719593765540E+03 -0.74894E-01 -0.14368E-02 17641 0.336E-01 0.650E+00
RMM: 42 -0.719519036977E+03 0.74729E-01 -0.12301E-02 16893 0.362E-01 0.642E+00
RMM: 43 -0.719501940797E+03 0.17096E-01 -0.33932E-03 15046 0.274E-01 0.648E+00
RMM: 44 -0.719501654592E+03 0.28620E-03 -0.28113E-03 16567 0.143E-01 0.648E+00
RMM: 45 -0.719505049022E+03 -0.33944E-02 -0.42283E-04 15175 0.950E-02 0.649E+00
RMM: 46 -0.719490573851E+03 0.14475E-01 -0.44814E-04 16755 0.497E-02 0.646E+00
RMM: 47 -0.719478546965E+03 0.12027E-01 -0.17034E-04 16383 0.416E-02 0.562E+00
RMM: 48 -0.719490321837E+03 -0.11775E-01 -0.43239E-04 17333 0.537E-02 0.596E+00
RMM: 49 -0.719492967388E+03 -0.26456E-02 -0.11466E-04 15987 0.525E-02 0.598E+00
RMM: 50 -0.719493908041E+03 -0.94065E-03 -0.11263E-04 15065 0.352E-02 0.618E+00
RMM: 51 -0.719493228190E+03 0.67985E-03 -0.36394E-05 15093 0.225E-02 0.636E+00
RMM: 52 -0.719505227221E+03 -0.11999E-01 -0.69445E-04 17249 0.542E-02 0.650E+00
I encountered a convergence problem in the geometry optimization of supercell (88 atoms) in +1 charge state using VASP 5.2. The energy difference in the first ionic step can only reach 1E-3, instead of the convergence criteria (1E-6) with ALGO=Normal. I tried ALGO=VeryFast with different ENINI (100%, 80%, 60%,40% and 20% of ENCUT), but the “rms� can not decrease continuously during the first 12 steps, required in the VASP manual and the convergence problem still exists. The following are the INCAR and the OSZICAR files. What’s wrong? Thank you!
INCAR:
ISTART = 0
ICHARG = 2
ISPIN = 2
PREC = Accurate
NELECT=540
LPLANE=.TRUE.
NPAR=1
LSCALU=.FALSE.
WEIMIN=0
ENINI=240
NELM=60
IALG0=48
LREAL=Auto
NELMDL=-12
EDIFF=1E-6
IBRION = 2
NSW = 100
ISIF = 4
ENCUT = 400
EDIFFG =-1E-2
ISMEAR = -5
SIGMA = 0.1
OSZICAR:
N E dE d eps ncg rms rms(c)
RMM: 1 0.211829818776E+05 0.21183E+05 0.23603E+04 5888 0.104E+03
RMM: 2 0.638088361139E+04 -0.14802E+05 -0.63438E+03 5888 0.417E+02
RMM: 3 0.200510695351E+05 0.13670E+05 0.14974E+05 5888 0.123E+03
RMM: 4 0.299670976235E+04 -0.17054E+05 -0.53144E+03 5888 0.237E+02
RMM: 5 0.197109245965E+05 0.16714E+05 0.17084E+05 5888 0.117E+03
RMM: 6 0.242186107616E+04 -0.17289E+05 -0.12753E+04 5888 0.205E+02
RMM: 7 0.186928826611E+05 0.16271E+05 0.16741E+05 5888 0.112E+03
RMM: 8 0.245752654918E+04 -0.16235E+05 -0.21363E+04 5888 0.211E+02
RMM: 9 0.179091165380E+03 -0.22784E+04 -0.16795E+04 11776 0.106E+03
RMM: 10 -0.144610490972E+03 -0.32370E+03 -0.26358E+03 12186 0.371E+02
RMM: 11 -0.658763477969E+03 -0.51415E+03 -0.45131E+03 16185 0.184E+02
RMM: 12 -0.770041820799E+03 -0.11128E+03 -0.12974E+03 18647 0.714E+01 0.716E+01
RMM: 13 -0.666787441077E+03 0.10325E+03 -0.48675E+02 18466 0.531E+01 0.302E+01
RMM: 14 -0.718006480971E+03 -0.51219E+02 -0.13379E+02 18217 0.235E+01 0.197E+01
RMM: 15 -0.718944630287E+03 -0.93815E+00 -0.15267E+01 15965 0.231E+01 0.139E+01
RMM: 16 -0.757614012853E+03 -0.38669E+02 -0.12799E+02 18748 0.208E+01 0.989E+01
RMM: 17 -0.722145026357E+03 0.35469E+02 -0.41138E+00 16249 0.112E+01 0.244E+01
RMM: 18 -0.724715956688E+03 -0.25709E+01 -0.30471E+00 17806 0.500E+00 0.309E+01
RMM: 19 -0.726153745408E+03 -0.14378E+01 -0.11791E+00 16723 0.340E+00 0.382E+01
RMM: 20 -0.732668868330E+03 -0.65151E+01 -0.11063E+00 17514 0.280E+00 0.765E+01
RMM: 21 -0.732926022061E+03 -0.25715E+00 -0.38159E-01 16700 0.236E+00 0.768E+01
RMM: 22 -0.727882346966E+03 0.50437E+01 -0.23883E-01 17606 0.144E+00 0.551E+01
RMM: 23 -0.722737196974E+03 0.51451E+01 -0.41320E-01 18575 0.135E+00 0.236E+01
RMM: 24 -0.719566255767E+03 0.31709E+01 -0.13066E+00 18618 0.227E+00 0.979E+00
RMM: 25 -0.719767459807E+03 -0.20120E+00 -0.14635E-01 14815 0.343E+00 0.906E+00
RMM: 26 -0.719707929637E+03 0.59530E-01 -0.52703E-01 18668 0.124E+00 0.808E+00
RMM: 27 -0.719572665467E+03 0.13526E+00 -0.52256E-02 16303 0.121E+00 0.439E+00
RMM: 28 -0.719634301825E+03 -0.61636E-01 -0.48429E-02 17440 0.663E-01 0.680E+00
RMM: 29 -0.719771121699E+03 -0.13682E+00 -0.36940E-02 16917 0.648E-01 0.829E+00
RMM: 30 -0.719757772259E+03 0.13349E-01 -0.13607E-02 16458 0.421E-01 0.801E+00
RMM: 31 -0.719751482610E+03 0.62896E-02 -0.36378E-03 16885 0.241E-01 0.800E+00
RMM: 32 -0.719803678876E+03 -0.52196E-01 -0.21356E-03 17063 0.129E-01 0.117E+01
RMM: 33 -0.719610912196E+03 0.19277E+00 -0.14187E-02 18123 0.262E-01 0.744E+00
RMM: 34 -0.719589615380E+03 0.21297E-01 -0.45248E-03 17206 0.227E-01 0.736E+00
RMM: 35 -0.719491699391E+03 0.97916E-01 -0.10130E-02 17087 0.271E-01 0.522E+00
RMM: 36 -0.719556224991E+03 -0.64526E-01 -0.38469E-02 18378 0.397E-01 0.735E+00
RMM: 37 -0.719588863383E+03 -0.32638E-01 -0.13477E-02 16447 0.533E-01 0.684E+00
RMM: 38 -0.719591915832E+03 -0.30524E-02 -0.11490E-02 15916 0.368E-01 0.670E+00
RMM: 39 -0.719531606935E+03 0.60309E-01 -0.13357E-02 17781 0.306E-01 0.584E+00
RMM: 40 -0.719518871967E+03 0.12735E-01 -0.40679E-03 16286 0.245E-01 0.704E+00
RMM: 41 -0.719593765540E+03 -0.74894E-01 -0.14368E-02 17641 0.336E-01 0.650E+00
RMM: 42 -0.719519036977E+03 0.74729E-01 -0.12301E-02 16893 0.362E-01 0.642E+00
RMM: 43 -0.719501940797E+03 0.17096E-01 -0.33932E-03 15046 0.274E-01 0.648E+00
RMM: 44 -0.719501654592E+03 0.28620E-03 -0.28113E-03 16567 0.143E-01 0.648E+00
RMM: 45 -0.719505049022E+03 -0.33944E-02 -0.42283E-04 15175 0.950E-02 0.649E+00
RMM: 46 -0.719490573851E+03 0.14475E-01 -0.44814E-04 16755 0.497E-02 0.646E+00
RMM: 47 -0.719478546965E+03 0.12027E-01 -0.17034E-04 16383 0.416E-02 0.562E+00
RMM: 48 -0.719490321837E+03 -0.11775E-01 -0.43239E-04 17333 0.537E-02 0.596E+00
RMM: 49 -0.719492967388E+03 -0.26456E-02 -0.11466E-04 15987 0.525E-02 0.598E+00
RMM: 50 -0.719493908041E+03 -0.94065E-03 -0.11263E-04 15065 0.352E-02 0.618E+00
RMM: 51 -0.719493228190E+03 0.67985E-03 -0.36394E-05 15093 0.225E-02 0.636E+00
RMM: 52 -0.719505227221E+03 -0.11999E-01 -0.69445E-04 17249 0.542E-02 0.650E+00