metagga M06L problem
Posted: Thu Apr 19, 2012 3:25 pm
Dear all,
I want to use M06L metaGGA functional within VASP (5.2.12, dated 11Nov2011). I have tried some tests for optimization of a CO2 molecule, but always encountered a SCF problem. The system energy in SCF cannot be converged (oscillate a lot!) and the CO2 geometry changes unreasonably. I have tried to adjust AMIX and BMIX, and use different PAW (PBE, PW91, and LDA), but met the same problem. However, there are no SCF problems for other metaGGA, like TPSS, RTPSS, and PKZB (except MBJ).
I will be grateful if anyone can give me a suggestion.
These are the INCAR, POSCAR, OSZICAR, and ?M06L? line in OUTCAR.
- INCAR
SYSTEM = CO2
Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 0 job : 0-new 1-cont 2-samecut
METAGGA = M06L
ENCUT = 400.00 eV
LCHARG = .False.
LWAVE = .False.
ISMEAR = 0; SIGMA = 0.2
Electronic Relaxation 1
PREC = normal
NELM = 60; NELMIN = 2
EDIFF = 1E-04 stopping-criterion for ELM
MAXMIX = 40
EDIFFG = -0.03
Ionic Relaxation
NSW = 200 number of steps for ION
IBRION = 2 relaxation, conjugate gradient
ISIF= 2
POTIM = 0.5
Electronic Relaxation 2
ALGO = Normal
LDIAG = .TRUE.
LREAL = .False.
LPLANE = T
- POSCAR
CO2
1.00000000000000
19.146799 0.000000 0.000000
0.000000 14.304000 0.000000
0.000000 0.0000000 7.576299
C O
1 2
Selective dynamics
Direct
0.517228 0.477389 0.524048 T T T
0.529405 0.549612 0.432671 T T T
0.505056 0.405167 0.615475 T T T
- OUTCAR ('M06L' line)
METAGGA = M06L LMAXTAU = 0 LMIXTAU = F
- OSZICAR
N E dE d eps ncg rms rms(c)
DAV: 1 0.180705685716E+03 0.18071E+03 -0.23535E+03 32 0.535E+02
DAV: 2 0.155813296441E+03 -0.24892E+02 -0.24104E+02 32 0.646E+01
DAV: 3 0.146691737618E+03 -0.91216E+01 -0.87170E+01 48 0.302E+01
DAV: 4 0.145586466095E+03 -0.11053E+01 -0.10746E+01 36 0.118E+01
DAV: 5 0.145552099226E+03 -0.34367E-01 -0.34286E-01 36 0.220E+00 0.338E+01
DAV: 6 -0.526527953333E+08 -0.52653E+08 -0.41575E+08 48 0.157E+05 0.616E+01
DAV: 7 -0.473343572239E+08 0.53184E+07 -0.46962E+08 48 0.126E+06 0.835E+01
DAV: 8 -0.136386680257E+11 -0.13591E+11 -0.13617E+11 48 0.279E+08 0.115E+02
DAV: 9 -0.280332128086E+10 0.10835E+11 -0.27390E+10 48 0.135E+08 0.850E+01
DAV: 10 -0.505902327375E+09 0.22974E+10 -0.50382E+09 40 0.408E+06 0.116E+02
DAV: 11 -0.404275790945E+10 -0.35369E+10 -0.39199E+10 48 0.759E+07 0.905E+01
DAV: 12 -0.353041922225E+10 0.51234E+09 -0.34284E+10 32 0.525E+07 0.113E+02
DAV: 13 -0.312332972654E+09 0.32181E+10 -0.30628E+09 48 0.124E+07 0.899E+01
DAV: 14 -0.825768567560E+10 -0.79454E+10 -0.75919E+10 32 0.116E+08 0.125E+02
DAV: 15 -0.661895412612E+09 0.75958E+10 -0.65300E+09 48 0.118E+07 0.909E+01
DAV: 16 -0.315019453434E+09 0.34688E+09 -0.29988E+09 48 0.758E+06 0.109E+02
DAV: 17 -0.259676975587E+10 -0.22818E+10 -0.25392E+10 48 0.383E+07 0.889E+01
DAV: 18 -0.650195237767E+09 0.19466E+10 -0.64371E+09 40 0.422E+06 0.133E+02
DAV: 19 -0.190627442090E+10 -0.12561E+10 -0.18564E+10 48 0.333E+07 0.885E+01
DAV: 20 -0.122273252966E+09 0.17840E+10 -0.11681E+09 48 0.773E+06 0.787E+01
DAV: 21 -0.126553709018E+09 -0.42805E+07 -0.12260E+09 40 0.195E+06 0.115E+02
DAV: 22 -0.506431616623E+07 0.12149E+09 -0.46176E+07 48 0.326E+05 0.772E+01
DAV: 23 -0.900429911842E+08 -0.84979E+08 -0.87682E+08 48 0.295E+06 0.811E+01
DAV: 24 -0.948939549849E+08 -0.48510E+07 -0.88260E+08 48 0.179E+07 0.114E+02
DAV: 25 -0.110447449504E+10 -0.10096E+10 -0.10767E+10 48 0.144E+08 0.876E+01
DAV: 26 -0.269388403617E+09 0.83509E+09 -0.26152E+09 48 0.120E+08 0.759E+01
DAV: 27 -0.143511811782E+10 -0.11657E+10 -0.13971E+10 32 0.102E+07 0.105E+02
DAV: 28 -0.463002947104E+08 0.13888E+10 -0.43651E+08 48 0.718E+05 0.899E+01
DAV: 29 -0.107006719981E+09 -0.60706E+08 -0.10442E+09 48 0.582E+06 0.893E+01
DAV: 30 -0.789062153367E+08 0.28101E+08 -0.76154E+08 48 0.108E+06 0.114E+02
DAV: 31 -0.358719311486E+10 -0.35083E+10 -0.33369E+10 40 0.618E+07 0.831E+01
DAV: 32 -0.557487080200E+10 -0.19877E+10 -0.54901E+10 48 0.577E+07 0.791E+01
DAV: 33 -0.557015724415E+09 0.50179E+10 -0.54594E+09 48 0.115E+07 0.925E+01
DAV: 34 -0.484483524842E+10 -0.42878E+10 -0.47268E+10 48 0.156E+08 0.868E+01
DAV: 35 -0.188154984148E+09 0.46567E+10 -0.18727E+09 40 0.833E+05 0.132E+02
DAV: 36 -0.470775556942E+09 -0.28262E+09 -0.45047E+09 48 0.165E+07 0.898E+01
DAV: 37 -0.551896889454E+08 0.41559E+09 -0.53818E+08 48 0.166E+06 0.111E+02
DAV: 38 -0.126795666831E+11 -0.12624E+11 -0.11382E+11 40 0.430E+08 0.880E+01
DAV: 39 -0.484989444009E+08 0.12631E+11 -0.42869E+08 48 0.151E+06 0.920E+01
DAV: 40 -0.287715226448E+09 -0.23922E+09 -0.28089E+09 48 0.246E+07 0.909E+01
DAV: 41 -0.171331531063E+09 0.11638E+09 -0.16835E+09 40 0.176E+06 0.125E+02
DAV: 42 -0.112026118636E+11 -0.11031E+11 -0.10886E+11 32 0.652E+07 0.108E+02
DAV: 43 -0.619711943161E+09 0.10583E+11 -0.60735E+09 48 0.103E+07 0.916E+01
DAV: 44 -0.304865668288E+08 0.58923E+09 -0.29387E+08 48 0.510E+05 0.121E+02
DAV: 45 -0.507865374833E+09 -0.47738E+09 -0.49575E+09 48 0.105E+07 0.903E+01
DAV: 46 -0.519481545890E+08 0.45592E+09 -0.51029E+08 48 0.631E+05 0.117E+02
DAV: 47 -0.409385693923E+10 -0.40419E+10 -0.40096E+10 40 0.146E+07 0.125E+02
DAV: 48 -0.928835659961E+09 0.31650E+10 -0.92138E+09 48 0.810E+06 0.103E+02
DAV: 49 -0.251264619224E+09 0.67757E+09 -0.24673E+09 48 0.116E+07 0.105E+02
DAV: 50 -0.241270269916E+09 0.99943E+07 -0.22814E+09 40 0.405E+06 0.128E+02
DAV: 51 -0.615737165010E+08 0.17970E+09 -0.60487E+08 48 0.109E+06 0.994E+01
DAV: 52 -0.234413833579E+11 -0.23380E+11 -0.21703E+11 32 0.148E+08 0.126E+02
DAV: 53 -0.477763091968E+09 0.22964E+11 -0.45656E+09 48 0.265E+07 0.779E+01
DAV: 54 -0.353355209271E+11 -0.34858E+11 -0.35154E+11 48 0.119E+09 0.827E+01
DAV: 55 -0.405017829863E+09 0.34931E+11 -0.40376E+09 40 0.217E+06 0.129E+02
DAV: 56 -0.353597967142E+11 -0.34955E+11 -0.34589E+11 40 0.872E+07 0.114E+02
DAV: 57 -0.849742413986E+11 -0.49614E+11 -0.83798E+11 32 0.267E+08 0.111E+02
DAV: 58 -0.839039635383E+10 0.76584E+11 -0.82087E+10 48 0.178E+08 0.754E+01
DAV: 59 -0.273898181340E+11 -0.18999E+11 -0.26324E+11 32 0.578E+07 0.110E+02
DAV: 60 -0.659171778235E+09 0.26731E+11 -0.64376E+09 40 0.439E+06
1 F= -.65917178E+09 E0= -.65917178E+09 d E =-.659172E+09
I want to use M06L metaGGA functional within VASP (5.2.12, dated 11Nov2011). I have tried some tests for optimization of a CO2 molecule, but always encountered a SCF problem. The system energy in SCF cannot be converged (oscillate a lot!) and the CO2 geometry changes unreasonably. I have tried to adjust AMIX and BMIX, and use different PAW (PBE, PW91, and LDA), but met the same problem. However, there are no SCF problems for other metaGGA, like TPSS, RTPSS, and PKZB (except MBJ).
I will be grateful if anyone can give me a suggestion.
These are the INCAR, POSCAR, OSZICAR, and ?M06L? line in OUTCAR.
- INCAR
SYSTEM = CO2
Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 0 job : 0-new 1-cont 2-samecut
METAGGA = M06L
ENCUT = 400.00 eV
LCHARG = .False.
LWAVE = .False.
ISMEAR = 0; SIGMA = 0.2
Electronic Relaxation 1
PREC = normal
NELM = 60; NELMIN = 2
EDIFF = 1E-04 stopping-criterion for ELM
MAXMIX = 40
EDIFFG = -0.03
Ionic Relaxation
NSW = 200 number of steps for ION
IBRION = 2 relaxation, conjugate gradient
ISIF= 2
POTIM = 0.5
Electronic Relaxation 2
ALGO = Normal
LDIAG = .TRUE.
LREAL = .False.
LPLANE = T
- POSCAR
CO2
1.00000000000000
19.146799 0.000000 0.000000
0.000000 14.304000 0.000000
0.000000 0.0000000 7.576299
C O
1 2
Selective dynamics
Direct
0.517228 0.477389 0.524048 T T T
0.529405 0.549612 0.432671 T T T
0.505056 0.405167 0.615475 T T T
- OUTCAR ('M06L' line)
METAGGA = M06L LMAXTAU = 0 LMIXTAU = F
- OSZICAR
N E dE d eps ncg rms rms(c)
DAV: 1 0.180705685716E+03 0.18071E+03 -0.23535E+03 32 0.535E+02
DAV: 2 0.155813296441E+03 -0.24892E+02 -0.24104E+02 32 0.646E+01
DAV: 3 0.146691737618E+03 -0.91216E+01 -0.87170E+01 48 0.302E+01
DAV: 4 0.145586466095E+03 -0.11053E+01 -0.10746E+01 36 0.118E+01
DAV: 5 0.145552099226E+03 -0.34367E-01 -0.34286E-01 36 0.220E+00 0.338E+01
DAV: 6 -0.526527953333E+08 -0.52653E+08 -0.41575E+08 48 0.157E+05 0.616E+01
DAV: 7 -0.473343572239E+08 0.53184E+07 -0.46962E+08 48 0.126E+06 0.835E+01
DAV: 8 -0.136386680257E+11 -0.13591E+11 -0.13617E+11 48 0.279E+08 0.115E+02
DAV: 9 -0.280332128086E+10 0.10835E+11 -0.27390E+10 48 0.135E+08 0.850E+01
DAV: 10 -0.505902327375E+09 0.22974E+10 -0.50382E+09 40 0.408E+06 0.116E+02
DAV: 11 -0.404275790945E+10 -0.35369E+10 -0.39199E+10 48 0.759E+07 0.905E+01
DAV: 12 -0.353041922225E+10 0.51234E+09 -0.34284E+10 32 0.525E+07 0.113E+02
DAV: 13 -0.312332972654E+09 0.32181E+10 -0.30628E+09 48 0.124E+07 0.899E+01
DAV: 14 -0.825768567560E+10 -0.79454E+10 -0.75919E+10 32 0.116E+08 0.125E+02
DAV: 15 -0.661895412612E+09 0.75958E+10 -0.65300E+09 48 0.118E+07 0.909E+01
DAV: 16 -0.315019453434E+09 0.34688E+09 -0.29988E+09 48 0.758E+06 0.109E+02
DAV: 17 -0.259676975587E+10 -0.22818E+10 -0.25392E+10 48 0.383E+07 0.889E+01
DAV: 18 -0.650195237767E+09 0.19466E+10 -0.64371E+09 40 0.422E+06 0.133E+02
DAV: 19 -0.190627442090E+10 -0.12561E+10 -0.18564E+10 48 0.333E+07 0.885E+01
DAV: 20 -0.122273252966E+09 0.17840E+10 -0.11681E+09 48 0.773E+06 0.787E+01
DAV: 21 -0.126553709018E+09 -0.42805E+07 -0.12260E+09 40 0.195E+06 0.115E+02
DAV: 22 -0.506431616623E+07 0.12149E+09 -0.46176E+07 48 0.326E+05 0.772E+01
DAV: 23 -0.900429911842E+08 -0.84979E+08 -0.87682E+08 48 0.295E+06 0.811E+01
DAV: 24 -0.948939549849E+08 -0.48510E+07 -0.88260E+08 48 0.179E+07 0.114E+02
DAV: 25 -0.110447449504E+10 -0.10096E+10 -0.10767E+10 48 0.144E+08 0.876E+01
DAV: 26 -0.269388403617E+09 0.83509E+09 -0.26152E+09 48 0.120E+08 0.759E+01
DAV: 27 -0.143511811782E+10 -0.11657E+10 -0.13971E+10 32 0.102E+07 0.105E+02
DAV: 28 -0.463002947104E+08 0.13888E+10 -0.43651E+08 48 0.718E+05 0.899E+01
DAV: 29 -0.107006719981E+09 -0.60706E+08 -0.10442E+09 48 0.582E+06 0.893E+01
DAV: 30 -0.789062153367E+08 0.28101E+08 -0.76154E+08 48 0.108E+06 0.114E+02
DAV: 31 -0.358719311486E+10 -0.35083E+10 -0.33369E+10 40 0.618E+07 0.831E+01
DAV: 32 -0.557487080200E+10 -0.19877E+10 -0.54901E+10 48 0.577E+07 0.791E+01
DAV: 33 -0.557015724415E+09 0.50179E+10 -0.54594E+09 48 0.115E+07 0.925E+01
DAV: 34 -0.484483524842E+10 -0.42878E+10 -0.47268E+10 48 0.156E+08 0.868E+01
DAV: 35 -0.188154984148E+09 0.46567E+10 -0.18727E+09 40 0.833E+05 0.132E+02
DAV: 36 -0.470775556942E+09 -0.28262E+09 -0.45047E+09 48 0.165E+07 0.898E+01
DAV: 37 -0.551896889454E+08 0.41559E+09 -0.53818E+08 48 0.166E+06 0.111E+02
DAV: 38 -0.126795666831E+11 -0.12624E+11 -0.11382E+11 40 0.430E+08 0.880E+01
DAV: 39 -0.484989444009E+08 0.12631E+11 -0.42869E+08 48 0.151E+06 0.920E+01
DAV: 40 -0.287715226448E+09 -0.23922E+09 -0.28089E+09 48 0.246E+07 0.909E+01
DAV: 41 -0.171331531063E+09 0.11638E+09 -0.16835E+09 40 0.176E+06 0.125E+02
DAV: 42 -0.112026118636E+11 -0.11031E+11 -0.10886E+11 32 0.652E+07 0.108E+02
DAV: 43 -0.619711943161E+09 0.10583E+11 -0.60735E+09 48 0.103E+07 0.916E+01
DAV: 44 -0.304865668288E+08 0.58923E+09 -0.29387E+08 48 0.510E+05 0.121E+02
DAV: 45 -0.507865374833E+09 -0.47738E+09 -0.49575E+09 48 0.105E+07 0.903E+01
DAV: 46 -0.519481545890E+08 0.45592E+09 -0.51029E+08 48 0.631E+05 0.117E+02
DAV: 47 -0.409385693923E+10 -0.40419E+10 -0.40096E+10 40 0.146E+07 0.125E+02
DAV: 48 -0.928835659961E+09 0.31650E+10 -0.92138E+09 48 0.810E+06 0.103E+02
DAV: 49 -0.251264619224E+09 0.67757E+09 -0.24673E+09 48 0.116E+07 0.105E+02
DAV: 50 -0.241270269916E+09 0.99943E+07 -0.22814E+09 40 0.405E+06 0.128E+02
DAV: 51 -0.615737165010E+08 0.17970E+09 -0.60487E+08 48 0.109E+06 0.994E+01
DAV: 52 -0.234413833579E+11 -0.23380E+11 -0.21703E+11 32 0.148E+08 0.126E+02
DAV: 53 -0.477763091968E+09 0.22964E+11 -0.45656E+09 48 0.265E+07 0.779E+01
DAV: 54 -0.353355209271E+11 -0.34858E+11 -0.35154E+11 48 0.119E+09 0.827E+01
DAV: 55 -0.405017829863E+09 0.34931E+11 -0.40376E+09 40 0.217E+06 0.129E+02
DAV: 56 -0.353597967142E+11 -0.34955E+11 -0.34589E+11 40 0.872E+07 0.114E+02
DAV: 57 -0.849742413986E+11 -0.49614E+11 -0.83798E+11 32 0.267E+08 0.111E+02
DAV: 58 -0.839039635383E+10 0.76584E+11 -0.82087E+10 48 0.178E+08 0.754E+01
DAV: 59 -0.273898181340E+11 -0.18999E+11 -0.26324E+11 32 0.578E+07 0.110E+02
DAV: 60 -0.659171778235E+09 0.26731E+11 -0.64376E+09 40 0.439E+06
1 F= -.65917178E+09 E0= -.65917178E+09 d E =-.659172E+09