Convergence problem

Message

vasp16888 · #1 Post by **vasp16888** » Fri Apr 23, 2010 4:02 am

Dear vasp users:
I am calculating Tb0.25Dy0.75Fe2 system using vasp 5.2, and lda+u is considerd. In unit cell, there are 2 Tb atoms, 6 Dy atoms, and 16 Fe atoms. (LAVES phase)
INCAR:
*********************
ISTART = 0 # job : 0-new 1-cont 2-samecut
ICHARG = 2
ISPIN = 2 # spin : 1-off 2-on
# MAGMOM = 12 12 -3 -3 -3 -3.....
(no change whether MAGMOM initialize or not)

ENCUT = 300 # cut-off energy
PREC = H # precision : medium, high low
NELM = 1000 # maximal ELM
EDIFF = 1E-04 # stopping-criterion for ELM
NELMDL = -5 # No. of inconsistent ELM
NELMIN = 4 # minimal ELM

AMIX = 0.05
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX = 6

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3 3
LDAUU = 6.0 6.0 #(for Tb and Dy)
LDAUJ = 0 0
LDAUPRINT = 1
************************
KPOINTS:
5*5*5

The result doesn't converge???
OSZICAR:
The first 20 scfs:
DAV: 1 0.482546610083E+04 0.48255E+04 -0.94517E+04 31812 0.374E+03

DAV: 2 0.896071378862E+03 -0.39294E+04 -0.35973E+04 24096 0.117E+03

DAV: 3 -0.141388105742E+03 -0.10375E+04 -0.96876E+03 20916 0.330E+02

DAV: 4 -0.322098524228E+03 -0.18071E+03 -0.16195E+03 23028 0.129E+02

DAV: 5 -0.359166932409E+03 -0.37068E+02 -0.34708E+02 31956 0.616E+01 0.147E+02
RMM: 6 -0.795145723598E+03 -0.43598E+03 -0.10270E+03 33864 0.837E+01 0.214E+02
RMM: 7 -0.245682740467E+03 0.54946E+03 -0.12015E+02 29035 0.457E+01 0.113E+02
RMM: 8 -0.222456194250E+03 0.23227E+02 -0.18020E+01 30128 0.184E+01 0.117E+02
RMM: 9 -0.211148049710E+03 0.11308E+02 -0.12087E+01 31610 0.109E+01 0.129E+02
RMM: 10 -0.219350236732E+03 -0.82022E+01 -0.16733E+01 31534 0.136E+01 0.984E+01
RMM: 11 -0.242680319537E+03 -0.23330E+02 -0.22745E+01 29604 0.179E+01 0.141E+02
RMM: 12 -0.253112894650E+03 -0.10433E+02 -0.76826E+00 35005 0.677E+00 0.142E+02
RMM: 13 -0.224466007771E+03 0.28647E+02 -0.29077E+00 33087 0.488E+00 0.135E+02
RMM: 14 -0.239731272783E+03 -0.15265E+02 -0.28747E+00 33024 0.455E+00 0.104E+02
RMM: 15 -0.231114318661E+03 0.86170E+01 -0.71226E+00 31789 0.809E+00 0.880E+01
RMM: 16 -0.229578839731E+03 0.15355E+01 -0.29535E+00 35041 0.356E+00 0.864E+01
RMM: 17 -0.232134162122E+03 -0.25553E+01 -0.20685E+00 34531 0.337E+00 0.882E+01
RMM: 18 -0.231076510199E+03 0.10577E+01 -0.81249E-01 33378 0.199E+00 0.876E+01
RMM: 19 -0.233891332926E+03 -0.28148E+01 -0.72756E-01 32609 0.224E+00 0.880E+01
RMM: 20 -0.238041005032E+03 -0.41497E+01 -0.34743E+00 30094 0.663E+00 0.856E+01

...................
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The last 20 scfs:

RMM: 981 -0.227565296625E+03 -0.78763E-01 -0.81066E+01 14800 0.100E+01 0.515E-01
RMM: 982 -0.227382047255E+03 0.18325E+00 -0.79462E+01 14631 0.100E+01 0.539E-01
RMM: 983 -0.227519603836E+03 -0.13756E+00 -0.79840E+01 15063 0.992E+00 0.550E-01
RMM: 984 -0.227217014276E+03 0.30259E+00 -0.77424E+01 13306 0.992E+00 0.535E-01
RMM: 985 -0.227181659132E+03 0.35355E-01 -0.74614E+01 13291 0.961E+00 0.510E-01
RMM: 986 -0.227457325163E+03 -0.27567E+00 -0.76565E+01 13935 0.962E+00 0.554E-01
RMM: 987 -0.227475273095E+03 -0.17948E-01 -0.79457E+01 12808 0.990E+00 0.553E-01
RMM: 988 -0.227552064003E+03 -0.76791E-01 -0.80525E+01 12783 0.101E+01 0.574E-01
RMM: 989 -0.227420294258E+03 0.13177E+00 -0.79714E+01 12212 0.101E+01 0.555E-01
RMM: 990 -0.227236136827E+03 0.18416E+00 -0.77060E+01 12128 0.999E+00 0.542E-01
RMM: 991 -0.227209528659E+03 0.26608E-01 -0.75198E+01 13059 0.977E+00 0.483E-01
RMM: 992 -0.227564114070E+03 -0.35459E+00 -0.78390E+01 13284 0.973E+00 0.518E-01
RMM: 993 -0.227450575979E+03 0.11354E+00 -0.80025E+01 12916 0.100E+01 0.510E-01
RMM: 994 -0.227603270012E+03 -0.15269E+00 -0.80702E+01 11941 0.100E+01 0.559E-01
RMM: 995 -0.227497375984E+03 0.10589E+00 -0.81952E+01 12110 0.103E+01 0.509E-01
RMM: 996 -0.227121267694E+03 0.37611E+00 -0.76807E+01 13857 0.987E+00 0.469E-01
RMM: 997 -0.227578949588E+03 -0.45768E+00 -0.77799E+01 12989 0.955E+00 0.508E-01
RMM: 998 -0.227112417728E+03 0.46653E+00 -0.76691E+01 13081 0.991E+00 0.472E-01
RMM: 999 -0.227314075543E+03 -0.20166E+00 -0.74836E+01 12136 0.957E+00 0.496E-01
RMM: *** -0.227468767738E+03 -0.15469E+00 -0.78626E+01 12039 0.984E+00

1 F= -.22746877E+03 E0= -.22725282E+03 d E =-.431891E+00 mag= 72.1859

QUESTIONS:
Is anyone who know why it doesn't converge ?
Any help will be greatly appreciated

#2 Post by **admin** » Mon Apr 26, 2010 1:13 pm

1)please in any case give LDAUL = -1 for the atom types for which no on-site terms should be added (and 0 for LDAUU and LDAUJ)
2) if possible, please check fom spectroscopy data whether the f-electrons of Tb and Dy are in valence or localized in the core for your system. Then choose the corresponding potentials (Dy, Tb in f is in valence, Dy_3, Tb_3 if f is in the core)