Hi dear all,
During a static calculation with B3LYP functional I ve got this error:
ROT: 74 -0.221551226899E+06 -0.48924E+04 0.629E+01
ROT: 75 -0.227676740163E+06 -0.61255E+04 0.604E+01
gam=****** g(H,U,f)= 0.399E+01-0.109E+01-0.665E+04 ort(H,U,f) =-0.720E+00 0.123E+01 0.121E+00
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
.
.
.
This is my INCAR:
ISTART = 1
ICHARG = 0
ENCUT = 430
ISMEAR = 1
SIGMA = 0.15
NELM = 75
IBRION = -1
NSW = 0
GGA = B3
VOSKOWN = 1
NBANDS = 200
LREAL = .TRUE.
ALGO = All
LHFCALC = .TRUE.
TIME = 0.4
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19
ADDGRID = .TRUE.
PREC = Medium
EDIFF = 5E-3
EDIFFG = -0.02
LMAXMIX = 4
ISPIN = 2
ISYM = 0
LORBIT = 11
I really appreciate any helps or suggestions.
Cheers
B3LYP functional error
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kambiz
- Full Member
- Posts: 105
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B3LYP functional error
Last edited by kambiz on Mon Jun 20, 2011 7:50 am, edited 1 time in total.
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animusfracto
- Newbie
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- Joined: Thu Jun 02, 2011 12:41 am
B3LYP functional error
I had this problem when trying some calculations of my own. I found what fixed this problem for me was specifying IALGO = 5X, which are all optimized for hybrid functionals. It should speed up your calculations, as well. If this doesn't work, then try recompiling VASP.
Last edited by animusfracto on Wed Jun 29, 2011 5:13 pm, edited 1 time in total.