Dear all,
I run relaxation calcuation for 1x1x1 SrTiO3 with LDA+U.
This is my INCAR:
NWRITE = 2 ! write-flag
PREC = medium ! low medium high
ISTART = 0 ! job : 0-new, 1-cont, 2-samecut
ICHARG = 2 ! charge: 0-wave, 1-file, 2-atom, >10-const
ISPIN = 2
MAGMOM = 5*4
AMIX = 0.2
BMIX = 0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.8
BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions
ENCUT = 500
EDIFF = 1E-04 ! energy stopping-criterion for ELM
LWAVE = .FALSE.
LCHARG = .TRUE.
LREAL = .TRUE.
IBRION = 2 ! ionic relaxation: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
ISIF = 2 ! relax ions & shape & volume
NSW = 200 ! max number of geometry steps
EDIFFG = -1E-3 ! stopping-criterion for geometry steps
ISYM = 2 ! 1-use symmetry, 0-no symmetry
POTIM = 0.4 ! initial time step for geo-opt
ISMEAR = -5 ! (-1-Fermi, 1-Methfessel/Paxton)
SIGMA = 0.02 ! broadening in eV
Parallelization flags:
NPAR = 1
LPLANE = .TRUE.
LDAU parameters:
LDAU = .TRUE.
LDAUTYUPE = 2
LDAUL = 2 -1
LDAUU = 8.00 0.00
LDAUJ = 1.00 0.00
LDAUPRINT = 2
and I receive the follwing error message:
Error reading item 'LDAUL' from file INCAR.
Error code was IERR= 0 Found N= 2 data items
Error reading item 'LDAUU' from file INCAR.
Error code was IERR= 0 Found N= 2 data items
Error reading item 'LDAUJ' from file INCAR.
Error code was IERR= 0 Found N= 2 data items
plase explain me!
Thanks very much!
problems with LDA+U
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opvu
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problems with LDA+U
Last edited by opvu on Tue Jun 20, 2006 5:41 am, edited 1 time in total.
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Tyx
problems with LDA+U
Hello,
Firstly, you have a typo 'LDAUTYUPE=2'.
And then, you have two values after the = for LDAUL, LDAUU and LDAUJ, when apparently only one is required. (Hence the error 'Found N=2 data items)(http://cms.mpi.univie.ac.at/vasp/vasp/node146.html)
Cheers
Firstly, you have a typo 'LDAUTYUPE=2'.
And then, you have two values after the = for LDAUL, LDAUU and LDAUJ, when apparently only one is required. (Hence the error 'Found N=2 data items)(http://cms.mpi.univie.ac.at/vasp/vasp/node146.html)
Cheers
Last edited by Tyx on Tue Jun 20, 2006 2:40 pm, edited 1 time in total.
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lumacido
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problems with LDA+U
Can't be this Tyx:
I'm using:
VASP manual says:
NB: LDAUL, LDAUU, and LDAUJ must be specified for all atomic species!
Any help?
I'm using:
And got the same error (but with only one data item):LDAU = .TRUE.
LDAUTYPE = 2 #Dudarev’s approach
LDAUL = 3 -1 #Ce and O
LDAUU = 7 0 #Ce and O
LDAUJ = 0 0 #Ce and O
LMAXMIX = 6 #is Ce (f element)
Error reading item 'LDAUL' from file INCAR.
Error code was IERR= 0 Found N= 1 data items
Error reading item 'LDAUU' from file INCAR.
Error code was IERR= 0 Found N= 1 data items
Error reading item 'LDAUJ' from file INCAR.
Error code was IERR= 0 Found N= 1 data items
VASP manual says:
NB: LDAUL, LDAUU, and LDAUJ must be specified for all atomic species!
Any help?
Last edited by lumacido on Mon Jan 24, 2011 12:38 pm, edited 1 time in total.
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physicalattraction
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problems with LDA+U
Which elements do you have in the POSCAR file? You say you are calculating SrTiO3, so if you have three elements there, you need three values after the LDAUL flag.
Last edited by physicalattraction on Mon Jan 24, 2011 3:09 pm, edited 1 time in total.
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lumacido
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problems with LDA+U
When I was work with CeO2, I set for instance:
To solve it I did:
VASP only take the first and the second number, but I had to type three numbers in order to avoid the error. Also for LDAUU and LDAUJ (7 0 0 and 0 0 0, respectively).
Why?
I just don't know.
But it works.
But the error persist:LDAUL= 3 -1 #two numbers for two ions
Error reading item 'LDAUL' from file INCAR.
Error code was IERR= 0 Found N= 1 data items
To solve it I did:
It worked, but in the OUTCAR file I've found:LDAUL= 3 -1 -1 #my cell had one Ce and two O; I guess it can work
angular momentum for each species LDAUL = 3 -1
VASP only take the first and the second number, but I had to type three numbers in order to avoid the error. Also for LDAUU and LDAUJ (7 0 0 and 0 0 0, respectively).
Why?
I just don't know.
But it works.
Last edited by lumacido on Tue Jan 25, 2011 10:13 am, edited 1 time in total.
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lumacido
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problems with LDA+U
I fogot something:
When I works with CuO/CeO2 I only needed to set 3 parametres: one for each kind of atom (Cu, Ce, O).
Maybe three are the minimun, although it doesn't use all.
When I works with CuO/CeO2 I only needed to set 3 parametres: one for each kind of atom (Cu, Ce, O).
Maybe three are the minimun, although it doesn't use all.
Last edited by lumacido on Tue Jan 25, 2011 10:18 am, edited 1 time in total.
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physicalattraction
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problems with LDA+U
No, three is no minimum, I once started an LDAU calculation with only one species. I set one number after the LDAUL tag and it worked.
Code: Select all
LDAU      = .TRUE.  ! Switches on the L(S)DA+U
LDAUTYPE  = 2       ! Dudarev's approach to LSDA+U (Default)
LDAUL     = 2       ! l-quantum number for which the on site interaction is added
                    ! See footnote
LDAUU     = 4.00    ! Effective on site Coulomb interaction parameter
LDAUJ     = 1.00    ! Effective on site exchange interaction parameter
LDAUPRINT = 0       ! Controls verbosity of the L(S)DA+U module, 0: silent
Last edited by physicalattraction on Wed Jan 26, 2011 9:59 am, edited 1 time in total.